Reported geometry of SrLaZnRuO6 at 300 K

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        "uncertainty_reported": [
          true,
          true
        ],
        "reported_as": [
          "2.36(2)",
          "4.96(4)"
        ]
      }
    },
    {
      "id": "fnd:srlaznruo6.p21n.300k.iturbe2012.geometry#octahedron:MO6",
      "name": "Octahedron MO6",
      "description": "",
      "quantities": [
        "volume",
        "average_bond",
        "predicted_bond"
      ],
      "symbols": [
        "$volume$",
        "$average_bond$",
        "$predicted_bond$"
      ],
      "units": [
        "Å^3",
        "Å",
        "Å"
      ],
      "values": [
        [
          11.467
        ],
        [
          2.05
        ],
        [
          2.1105
        ]
      ],
      "standard_uncertainties": [
        [
          0.002
        ],
        [
          0.009000000000000001
        ],
        [
          0.0
        ]
      ],
      "atlas": {
        "uncertainty_reported": [
          true,
          true,
          false
        ],
        "reported_as": [
          "11.467(2)",
          "2.050(9)",
          "2.1105"
        ]
      }
    },
    {
      "id": "fnd:srlaznruo6.p21n.300k.iturbe2012.geometry#octahedron:RuO6",
      "name": "Octahedron RuO6",
      "description": "",
      "quantities": [
        "volume",
        "average_bond",
        "predicted_bond"
      ],
      "symbols": [
        "$volume$",
        "$average_bond$",
        "$predicted_bond$"
      ],
      "units": [
        "Å^3",
        "Å",
        "Å"
      ],
      "values": [
        [
          10.195
        ],
        [
          1.971
        ],
        [
          1.9675
        ]
      ],
      "standard_uncertainties": [
        [
          0.003
        ],
        [
          0.009000000000000001
        ],
        [
          0.0
        ]
      ],
      "atlas": {
        "uncertainty_reported": [
          true,
          true,
          false
        ],
        "reported_as": [
          "10.195(3)",
          "1.971(9)",
          "1.9675"
        ]
      }
    }
  ],
  "measurands": [
    "bond lengths",
    "bond angles",
    "bond-valence sums"
  ],
  "source": {
    "id": "fnd:srlaznruo6.p21n.300k.iturbe2012.geometry#derivation",
    "name": "Geometry derived from the refined structure",
    "description": "",
    "model": "Interatomic distances, angles and bond-valence sums computed from the refined coordinates and cell (as reported in the source document)",
    "influence_quantities": [],
    "input_quantities": [
      {
        "id": "str:srlaznruo6.p21n.300k.iturbe2012",
        "changelog": [
          {
            "timestamp": "2026-09-30T05:59:03+00:00",
            "user": "perovskite-atlas/fer_export.py",
            "description": "Refined structure. Generated from atlas records at git 98609f0."
          }
        ],
        "description": "Refined crystal structure of SrLaZnRuO6 at 300 K, P2_1/n",
        "correct": true,
        "state": [
          {
            "name": "temperature",
            "description": "conditions of the refined structure",
            "quantity_value": {
              "id": "str:srlaznruo6.p21n.300k.iturbe2012#T",
              "name": "Temperature",
              "description": "Temperature of the measurement as reported (uncertainty not reported)",
              "quantities": [
                "Temperature"
              ],
              "symbols": [
                "$T$"
              ],
              "units": [
                "K"
              ],
              "values": [
                [
                  300.0
                ]
              ],
              "standard_uncertainties": [
                [
                  0.0
                ]
              ],
              "atlas": {
                "uncertainty_reported": [
                  false
                ],
                "reported_as": [
                  "300"
                ]
              }
            }
          }
        ],
        "results": [
          {
            "id": "str:srlaznruo6.p21n.300k.iturbe2012#cell",
            "name": "Unit cell",
            "description": "Cell parameters, space group P2_1/n (No. 14)",
            "quantities": [
              "a",
              "b",
              "c",
              "alpha",
              "beta",
              "gamma"
            ],
            "symbols": [
              "$a$",
              "$b$",
              "$c$",
              "$\\alpha$",
              "$\\beta$",
              "$\\gamma$"
            ],
            "units": [
              "Å",
              "Å",
              "Å",
              "°",
              "°",
              "°"
            ],
            "values": [
              [
                5.6036
              ],
              [
                5.5874
              ],
              [
                7.9016
              ],
              [
                90.0
              ],
              [
                90.051
              ],
              [
                90.0
              ]
            ],
            "standard_uncertainties": [
              [
                0.0002
              ],
              [
                0.0002
              ],
              [
                0.0002
              ],
              [
                0.0
              ],
              [
                0.006
              ],
              [
                0.0
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true,
                true,
                true,
                false,
                true,
                false
              ],
              "reported_as": [
                "5.6036(2)",
                "5.5874(2)",
                "7.9016(2)",
                "90",
                "90.051(6)",
                "90"
              ]
            }
          },
          {
            "id": "str:srlaznruo6.p21n.300k.iturbe2012#volume",
            "name": "Cell volume",
            "description": "",
            "quantities": [
              "V"
            ],
            "symbols": [
              "$V$"
            ],
            "units": [
              "Å^3"
            ],
            "values": [
              [
                247.39
              ]
            ],
            "standard_uncertainties": [
              [
                0.01
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true
              ],
              "reported_as": [
                "247.39(1)"
              ]
            }
          },
          {
            "id": "str:srlaznruo6.p21n.300k.iturbe2012#atom:Ru",
            "name": "Atom Ru (Ru, Wyckoff 2a)",
            "description": "Fractional coordinates and isotropic displacement; occupancy 1",
            "quantities": [
              "x",
              "y",
              "z",
              "B_iso"
            ],
            "symbols": [
              "$x$",
              "$y$",
              "$z$",
              "$B_{\\mathrm{iso}}$"
            ],
            "units": [
              "1",
              "1",
              "1",
              "Å^2"
            ],
            "values": [
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.29
              ]
            ],
            "standard_uncertainties": [
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.02
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                false,
                false,
                false,
                true
              ],
              "reported_as": [
                "0",
                "0",
                "0",
                "0.29(2)"
              ]
            }
          },
          {
            "id": "str:srlaznruo6.p21n.300k.iturbe2012#atom:Zn",
            "name": "Atom Zn (Zn, Wyckoff 2b)",
            "description": "Fractional coordinates and isotropic displacement; occupancy 1",
            "quantities": [
              "x",
              "y",
              "z",
              "B_iso"
            ],
            "symbols": [
              "$x$",
              "$y$",
              "$z$",
              "$B_{\\mathrm{iso}}$"
            ],
            "units": [
              "1",
              "1",
              "1",
              "Å^2"
            ],
            "values": [
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.5
              ],
              [
                0.29
              ]
            ],
            "standard_uncertainties": [
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.02
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                false,
                false,
                false,
                true
              ],
              "reported_as": [
                "0",
                "0",
                "0.5",
                "0.29(2)"
              ]
            }
          },
          {
            "id": "str:srlaznruo6.p21n.300k.iturbe2012#atom:Sr/La",
            "name": "Atom Sr/La (Sr, Wyckoff 4e)",
            "description": "Fractional coordinates and isotropic displacement; occupancy 0.5/0.5",
            "quantities": [
              "x",
              "y",
              "z",
              "B_iso"
            ],
            "symbols": [
              "$x$",
              "$y$",
              "$z$",
              "$B_{\\mathrm{iso}}$"
            ],
            "units": [
              "1",
              "1",
              "1",
              "Å^2"
            ],
            "values": [
              [
                -0.0034
              ],
              [
                0.4746
              ],
              [
                0.752
              ],
              [
                0.69
              ]
            ],
            "standard_uncertainties": [
              [
                0.0006000000000000001
              ],
              [
                0.00030000000000000003
              ],
              [
                0.001
              ],
              [
                0.03
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true,
                true,
                true,
                true
              ],
              "reported_as": [
                "-0.0034(6)",
                "0.4746(3)",
                "0.752(1)",
                "0.69(3)"
              ]
            }
          },
          {
            "id": "str:srlaznruo6.p21n.300k.iturbe2012#atom:O1",
            "name": "Atom O1 (O, Wyckoff 4e)",
            "description": "Fractional coordinates and isotropic displacement; occupancy 1",
            "quantities": [
              "x",
              "y",
              "z",
              "B_iso"
            ],
            "symbols": [
              "$x$",
              "$y$",
              "$z$",
              "$B_{\\mathrm{iso}}$"
            ],
            "units": [
              "1",
              "1",
              "1",
              "Å^2"
            ],
            "values": [
              [
                -0.268
              ],
              [
                0.22
              ],
              [
                -0.0294
              ],
              [
                0.78
              ]
            ],
            "standard_uncertainties": [
              [
                0.001
              ],
              [
                0.001
              ],
              [
                0.0007
              ],
              [
                0.02
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true,
                true,
                true,
                true
              ],
              "reported_as": [
                "-0.268(1)",
                "0.220(1)",
                "-0.0294(7)",
                "0.78(2)"
              ]
            }
          },
          {
            "id": "str:srlaznruo6.p21n.300k.iturbe2012#atom:O2",
            "name": "Atom O2 (O, Wyckoff 4e)",
            "description": "Fractional coordinates and isotropic displacement; occupancy 1",
            "quantities": [
              "x",
              "y",
              "z",
              "B_iso"
            ],
            "symbols": [
              "$x$",
              "$y$",
              "$z$",
              "$B_{\\mathrm{iso}}$"
            ],
            "units": [
              "1",
              "1",
              "1",
              "Å^2"
            ],
            "values": [
              [
                -0.792
              ],
              [
                0.28
              ],
              [
                0.0371
              ],
              [
                0.78
              ]
            ],
            "standard_uncertainties": [
              [
                0.001
              ],
              [
                0.001
              ],
              [
                0.0007
              ],
              [
                0.02
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true,
                true,
                true,
                true
              ],
              "reported_as": [
                "-0.792(1)",
                "0.280(1)",
                "0.0371(7)",
                "0.78(2)"
              ]
            }
          },
          {
            "id": "str:srlaznruo6.p21n.300k.iturbe2012#atom:O3",
            "name": "Atom O3 (O, Wyckoff 4e)",
            "description": "Fractional coordinates and isotropic displacement; occupancy 1",
            "quantities": [
              "x",
              "y",
              "z",
              "B_iso"
            ],
            "symbols": [
              "$x$",
              "$y$",
              "$z$",
              "$B_{\\mathrm{iso}}$"
            ],
            "units": [
              "1",
              "1",
              "1",
              "Å^2"
            ],
            "values": [
              [
                0.0666
              ],
              [
                0.0063
              ],
              [
                0.753
              ],
              [
                0.78
              ]
            ],
            "standard_uncertainties": [
              [
                0.0005
              ],
              [
                0.0005
              ],
              [
                0.001
              ],
              [
                0.02
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true,
                true,
                true,
                true
              ],
              "reported_as": [
                "0.0666(5)",
                "0.0063(5)",
                "0.753(1)",
                "0.78(2)"
              ]
            }
          },
          {
            "id": "str:srlaznruo6.p21n.300k.iturbe2012#reliability",
            "name": "Rietveld reliability factors",
            "description": "As reported; no uncertainties",
            "quantities": [
              "r_p",
              "r_wp",
              "r_exp",
              "r_bragg"
            ],
            "symbols": [
              "$R_p$",
              "$R_{wp}$",
              "$R_{exp}$",
              "$R_{Bragg}$"
            ],
            "units": [
              "%",
              "%",
              "%",
              "%"
            ],
            "values": [
              [
                3.32
              ],
              [
                4.55
              ],
              [
                5.45
              ],
              [
                3.48
              ]
            ],
            "standard_uncertainties": [
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.0
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                false,
                false,
                false,
                false
              ],
              "reported_as": [
                "3.32",
                "4.55",
                "5.45",
                "3.48"
              ]
            }
          }
        ],
        "measurands": [
          "unit cell",
          "atomic coordinates",
          "displacement parameters"
        ],
        "source": {
          "id": "ref:srlaznruo6.p21n.300k.iturbe2012.all-modes",
          "name": "Rietveld refinement (FullProf, symmetry-mode)",
          "description": "",
          "model": "Least-squares Rietveld refinement of the powder pattern; symmetry-mode parametrisation where method = symmetry-mode; variant all-modes",
          "influence_quantities": [
            {
              "id": "str:srlaznruo6.p21n.300k.iturbe2012#T",
              "name": "Temperature",
              "description": "Temperature of the measurement as reported (uncertainty not reported)",
              "quantities": [
                "Temperature"
              ],
              "symbols": [
                "$T$"
              ],
              "units": [
                "K"
              ],
              "values": [
                [
                  300.0
                ]
              ],
              "standard_uncertainties": [
                [
                  0.0
                ]
              ],
              "atlas": {
                "uncertainty_reported": [
                  false
                ],
                "reported_as": [
                  "300"
                ]
              }
            }
          ],
          "input_quantities": [
            {
              "id": "dat:srlaznruo6.iturbe2012.npd.rt",
              "changelog": [
                {
                  "timestamp": "2026-09-30T05:59:03+00:00",
                  "user": "perovskite-atlas/fer_export.py",
                  "description": "Dataset stub. Generated from atlas records at git 98609f0."
                }
              ],
              "description": "NPD pattern of mat:srlaznruo6 at 300 K on D2B high-resolution neutron powder diffractometer (Institut Laue-Langevin, Grenoble)",
              "correct": true,
              "state": [],
              "results": [],
              "measurands": [
                "diffraction pattern"
              ],
              "source": {
                "id": "ins:ill-d2b",
                "name": "D2B high-resolution neutron powder diffractometer",
                "description": "",
                "model": "powder diffraction",
                "influence_quantities": [],
                "input_quantities": []
              },
              "atlas": {
                "record_id": "dat:srlaznruo6.iturbe2012.npd.rt",
                "status": "published",
                "evidence": [
                  {
                    "doc": "doc:thesis-03",
                    "md_line": 1517,
                    "table": "7.2",
                    "status": "thesis-only"
                  }
                ],
                "atlas_schema_version": "0.1",
                "note": "raw pattern not yet attached; results are empty by design until data rescue"
              }
            }
          ]
        },
        "atlas": {
          "record_id": "str:srlaznruo6.p21n.300k.iturbe2012",
          "status": "published",
          "evidence": [
            {
              "doc": "doc:thesis-03",
              "md_line": 1517,
              "table": "7.2",
              "status": "thesis-only"
            }
          ],
          "atlas_schema_version": "0.1",
          "refinement": {
            "record_id": "ref:srlaznruo6.p21n.300k.iturbe2012.all-modes",
            "status": "published",
            "evidence": [
              {
                "doc": "doc:thesis-03",
                "md_line": 1517,
                "table": "7.2",
                "status": "thesis-only"
              }
            ],
            "atlas_schema_version": "0.1"
          }
        }
      }
    ]
  },
  "atlas": {
    "record_id": "fnd:srlaznruo6.p21n.300k.iturbe2012.geometry",
    "status": "published",
    "evidence": [
      {
        "doc": "doc:thesis-03",
        "md_line": 1542,
        "table": "7.3",
        "status": "thesis-only",
        "cell": {
          "col": "SrLaZnRuO6"
        }
      }
    ],
    "atlas_schema_version": "0.1"
  }
}

id fnd:srlaznruo6.p21n.300k.iturbe2012.geometry · correct true · measurands bond lengths, bond angles, bond-valence sums

Open in the atlas Download fer JSON

State

Temperature · Temperature of the measurement as reported (uncertainty not reported)

quantity	symbol	value	u (standard)	unit
Temperature	T	300	0	K	not reported

Results

Bond lengths

quantity	symbol	value	u (standard)	unit
M-O1(×2)	d(M-O1(×2))	2.048	0.006	Å
M-O2(×2)	d(M-O2(×2))	2.069	0.006	Å
M-O3(×2)	d(M-O3(×2))	2.034	0.009	Å
Ru-O1(×2)	d(Ru-O1(×2))	1.954	0.006	Å
Ru-O2(×2)	d(Ru-O2(×2))	1.972	0.006	Å
Ru-O3(×2)	d(Ru-O3(×2))	1.985	0.009	Å
O1-M-O2	d(O1-M-O2)	93.8	0.2	Å

Bond angles

quantity	symbol	value	u (standard)	unit
O1-M-O3	\angle(O1-M-O3)	91.0	0.2	°
O2-M-O3	\angle(O2-M-O3)	90.3	0.2	°
O1-Ru-O2	\angle(O1-Ru-O2)	88.3	0.2	°
O1-Ru-O3	\angle(O1-Ru-O3)	91.0	0.2	°
O2-Ru-O3	\angle(O2-Ru-O3)	91.2	0.2	°
M-O1-Ru	\angle(M-O1-Ru)	162.8	0.2	°
M-O2-Ru	\angle(M-O2-Ru)	156.6	0.2	°
M-O3-Ru	\angle(M-O3-Ru)	158.5	0.1	°

Bond-valence sums

quantity	symbol	value	u (standard)	unit
M	V(M)	2.36	0.02
Ru	V(Ru)	4.96	0.04

Octahedron MO6

quantity	symbol	value	u (standard)	unit
volume	volume	11.467	0.002	Å³
average_bond	average_bond	2.050	0.009	Å
predicted_bond	predicted_bond	2.1105	0	Å	not reported

Octahedron RuO6

quantity	symbol	value	u (standard)	unit
volume	volume	10.195	0.003	Å³
average_bond	average_bond	1.971	0.009	Å
predicted_bond	predicted_bond	1.9675	0	Å	not reported

Source

Geometry derived from the refined structure · model: Interatomic distances, angles and bond-valence sums computed from the refined coordinates and cell (as reported in the source document)

Input quantities

str:srlaznruo6.p21n.300k.iturbe2012 · Refined crystal structure of SrLaZnRuO6 at 300 K, P2_1/n · own page

id str:srlaznruo6.p21n.300k.iturbe2012 · correct true · measurands unit cell, atomic coordinates, displacement parameters

State

Temperature · Temperature of the measurement as reported (uncertainty not reported)

quantity	symbol	value	u (standard)	unit
Temperature	T	300	0	K	not reported

Results

Unit cell · Cell parameters, space group P2_1/n (No. 14)

quantity	symbol	value	u (standard)	unit
a	a	5.6036	0.0002	Å
b	b	5.5874	0.0002	Å
c	c	7.9016	0.0002	Å
alpha	\alpha	90	0	°	not reported
beta	\beta	90.051	0.006	°
gamma	\gamma	90	0	°	not reported

Cell volume

quantity	symbol	value	u (standard)	unit
V	V	247.39	0.01	Å³

Atom Ru (Ru, Wyckoff 2a) · Fractional coordinates and isotropic displacement; occupancy 1

quantity	symbol	value	u (standard)	unit
x	x	0	0		not reported
y	y	0	0		not reported
z	z	0	0		not reported
B_iso	B_{\mathrm{iso}}	0.29	0.02	Å²

Atom Zn (Zn, Wyckoff 2b) · Fractional coordinates and isotropic displacement; occupancy 1

quantity	symbol	value	u (standard)	unit
x	x	0	0		not reported
y	y	0	0		not reported
z	z	0.5	0		not reported
B_iso	B_{\mathrm{iso}}	0.29	0.02	Å²

Atom Sr/La (Sr, Wyckoff 4e) · Fractional coordinates and isotropic displacement; occupancy 0.5/0.5

quantity	symbol	value	u (standard)	unit
x	x	-0.0034	0.0006
y	y	0.4746	0.0003
z	z	0.752	0.001
B_iso	B_{\mathrm{iso}}	0.69	0.03	Å²

Atom O1 (O, Wyckoff 4e) · Fractional coordinates and isotropic displacement; occupancy 1

quantity	symbol	value	u (standard)	unit
x	x	-0.268	0.001
y	y	0.220	0.001
z	z	-0.0294	0.0007
B_iso	B_{\mathrm{iso}}	0.78	0.02	Å²

Atom O2 (O, Wyckoff 4e) · Fractional coordinates and isotropic displacement; occupancy 1

quantity	symbol	value	u (standard)	unit
x	x	-0.792	0.001
y	y	0.280	0.001
z	z	0.0371	0.0007
B_iso	B_{\mathrm{iso}}	0.78	0.02	Å²

Atom O3 (O, Wyckoff 4e) · Fractional coordinates and isotropic displacement; occupancy 1

quantity	symbol	value	u (standard)	unit
x	x	0.0666	0.0005
y	y	0.0063	0.0005
z	z	0.753	0.001
B_iso	B_{\mathrm{iso}}	0.78	0.02	Å²

Rietveld reliability factors · As reported; no uncertainties

quantity	symbol	value	unit
r_p	R_p	3.32	%	not reported
r_wp	R_{wp}	4.55	%	not reported
r_exp	R_{exp}	5.45	%	not reported
r_bragg	R_{Bragg}	3.48	%	not reported

Source

Rietveld refinement (FullProf, symmetry-mode) · model: Least-squares Rietveld refinement of the powder pattern; symmetry-mode parametrisation where method = symmetry-mode; variant all-modes

Influence quantities

Temperature · Temperature of the measurement as reported (uncertainty not reported)

quantity	symbol	value	u (standard)	unit
Temperature	T	300	0	K	not reported

Input quantities

dat:srlaznruo6.iturbe2012.npd.rt · NPD pattern of mat:srlaznruo6 at 300 K on D2B high-resolution neutron powder diffractometer (Institut Laue-Langevin, Grenoble)

id dat:srlaznruo6.iturbe2012.npd.rt · correct true · measurands diffraction pattern

Results

Empty (no results attached yet).

Source

D2B high-resolution neutron powder diffractometer · model: powder diffraction

Changelog

timestamp	user	description
2026-09-30T05:59:03+00:00	perovskite-atlas/fer_export.py	Dataset stub. Generated from atlas records at git 98609f0.

Changelog

timestamp	user	description
2026-09-30T05:59:03+00:00	perovskite-atlas/fer_export.py	Refined structure. Generated from atlas records at git 98609f0.

Changelog

timestamp	user	description
2026-09-30T05:59:03+00:00	perovskite-atlas/fer_export.py	Geometry. Generated from atlas records at git 98609f0.

Atlas extension

record fnd:srlaznruo6.p21n.300k.iturbe2012.geometry · status published

doc doc:thesis-03 · md_line 1542 · table 7.3 · status thesis-only · cell {‘col’: ‘SrLaZnRuO6’}