Reported geometry of SrPrFeRuO6 at 300 K

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          true
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        "reported_as": [
          "6.37(6)",
          "12.71(1)"
        ]
      }
    },
    {
      "id": "fnd:srprferuo6.pbnm.300k.iturbe2012.geometry#bvs",
      "name": "Bond-valence sums",
      "description": "",
      "quantities": [
        "Fe",
        "Ru"
      ],
      "symbols": [
        "$V(Fe)$",
        "$V(Ru)$"
      ],
      "units": [
        "1",
        "1"
      ],
      "values": [
        [
          3.18
        ],
        [
          3.9
        ]
      ],
      "standard_uncertainties": [
        [
          0.01
        ],
        [
          0.01
        ]
      ],
      "atlas": {
        "uncertainty_reported": [
          true,
          true
        ],
        "reported_as": [
          "3.18(1)",
          "3.90(1)"
        ]
      }
    },
    {
      "id": "fnd:srprferuo6.pbnm.300k.iturbe2012.geometry#octahedron:octahedra",
      "name": "Octahedron octahedra",
      "description": "",
      "quantities": [
        "average_bond"
      ],
      "symbols": [
        "$average_bond$"
      ],
      "units": [
        "Å"
      ],
      "values": [
        [
          1.99
        ]
      ],
      "standard_uncertainties": [
        [
          0.01
        ]
      ],
      "atlas": {
        "uncertainty_reported": [
          true
        ],
        "reported_as": [
          "1.99(1)"
        ]
      }
    }
  ],
  "measurands": [
    "bond lengths",
    "bond angles",
    "bond-valence sums"
  ],
  "source": {
    "id": "fnd:srprferuo6.pbnm.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:srprferuo6.pbnm.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 SrPrFeRuO6 at 300 K, Pbnm",
        "correct": true,
        "state": [
          {
            "name": "temperature",
            "description": "conditions of the refined structure",
            "quantity_value": {
              "id": "str:srprferuo6.pbnm.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:srprferuo6.pbnm.300k.iturbe2012#cell",
            "name": "Unit cell",
            "description": "Cell parameters, space group Pbnm (No. 62)",
            "quantities": [
              "a",
              "b",
              "c",
              "alpha",
              "beta",
              "gamma"
            ],
            "symbols": [
              "$a$",
              "$b$",
              "$c$",
              "$\\alpha$",
              "$\\beta$",
              "$\\gamma$"
            ],
            "units": [
              "Å",
              "Å",
              "Å",
              "°",
              "°",
              "°"
            ],
            "values": [
              [
                5.5477
              ],
              [
                5.5463
              ],
              [
                7.839
              ],
              [
                90.0
              ],
              [
                90.0
              ],
              [
                90.0
              ]
            ],
            "standard_uncertainties": [
              [
                0.0002
              ],
              [
                0.0002
              ],
              [
                0.0002
              ],
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.0
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true,
                true,
                true,
                false,
                false,
                false
              ],
              "reported_as": [
                "5.5477(2)",
                "5.5463(2)",
                "7.8390(2)",
                "90",
                "90",
                "90"
              ]
            }
          },
          {
            "id": "str:srprferuo6.pbnm.300k.iturbe2012#volume",
            "name": "Cell volume",
            "description": "",
            "quantities": [
              "V"
            ],
            "symbols": [
              "$V$"
            ],
            "units": [
              "Å^3"
            ],
            "values": [
              [
                241.2
              ]
            ],
            "standard_uncertainties": [
              [
                0.02
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true
              ],
              "reported_as": [
                "241.20(2)"
              ]
            }
          },
          {
            "id": "str:srprferuo6.pbnm.300k.iturbe2012#atom:Sr/Ln",
            "name": "Atom Sr/Ln (Sr, Wyckoff 4c)",
            "description": "Fractional coordinates and isotropic displacement; occupancy 0.5/0.5 (Sr/Ln)",
            "quantities": [
              "x",
              "y",
              "z",
              "B_iso"
            ],
            "symbols": [
              "$x$",
              "$y$",
              "$z$",
              "$B_{\\mathrm{iso}}$"
            ],
            "units": [
              "1",
              "1",
              "1",
              "Å^2"
            ],
            "values": [
              [
                0.001
              ],
              [
                -0.0245
              ],
              [
                0.25
              ],
              [
                0.56
              ]
            ],
            "standard_uncertainties": [
              [
                0.001
              ],
              [
                0.0005
              ],
              [
                0.0
              ],
              [
                0.03
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true,
                true,
                false,
                true
              ],
              "reported_as": [
                "0.001(1)",
                "-0.0245(5)",
                "0.25",
                "0.56(3)"
              ]
            }
          },
          {
            "id": "str:srprferuo6.pbnm.300k.iturbe2012#atom:Fe/Ru",
            "name": "Atom Fe/Ru (Fe, Wyckoff 4a)",
            "description": "Fractional coordinates and isotropic displacement; occupancy 0.5/0.5 (Fe/Ru); B_iso fixed",
            "quantities": [
              "x",
              "y",
              "z",
              "B_iso"
            ],
            "symbols": [
              "$x$",
              "$y$",
              "$z$",
              "$B_{\\mathrm{iso}}$"
            ],
            "units": [
              "1",
              "1",
              "1",
              "Å^2"
            ],
            "values": [
              [
                0.0
              ],
              [
                0.5
              ],
              [
                0.0
              ],
              [
                0.5
              ]
            ],
            "standard_uncertainties": [
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.0
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                false,
                false,
                false,
                false
              ],
              "reported_as": [
                "0",
                "0.5",
                "0",
                "0.5"
              ]
            }
          },
          {
            "id": "str:srprferuo6.pbnm.300k.iturbe2012#atom:O1",
            "name": "Atom O1 (O, Wyckoff 4c)",
            "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": [
              [
                -0.079
              ],
              [
                0.5096
              ],
              [
                0.25
              ],
              [
                0.81
              ]
            ],
            "standard_uncertainties": [
              [
                0.0005
              ],
              [
                0.0007
              ],
              [
                0.0
              ],
              [
                0.02
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true,
                true,
                false,
                true
              ],
              "reported_as": [
                "-0.0790(5)",
                "0.5096(7)",
                "0.25",
                "0.81(2)"
              ]
            }
          },
          {
            "id": "str:srprferuo6.pbnm.300k.iturbe2012#atom:O2",
            "name": "Atom O2 (O, Wyckoff 8d)",
            "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": [
              [
                0.7223
              ],
              [
                0.2784
              ],
              [
                0.5291
              ],
              [
                0.81
              ]
            ],
            "standard_uncertainties": [
              [
                0.0005
              ],
              [
                0.0005
              ],
              [
                0.00030000000000000003
              ],
              [
                0.02
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true,
                true,
                true,
                true
              ],
              "reported_as": [
                "0.7223(5)",
                "0.2784(5)",
                "0.5291(3)",
                "0.81(2)"
              ]
            }
          },
          {
            "id": "str:srprferuo6.pbnm.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": [
              [
                3.84
              ],
              [
                4.88
              ],
              [
                3.81
              ],
              [
                4.7
              ]
            ],
            "standard_uncertainties": [
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.0
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                false,
                false,
                false,
                false
              ],
              "reported_as": [
                "3.84",
                "4.88",
                "3.81",
                "4.7"
              ]
            }
          }
        ],
        "measurands": [
          "unit cell",
          "atomic coordinates",
          "displacement parameters"
        ],
        "source": {
          "id": "ref:srprferuo6.pbnm.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:srprferuo6.pbnm.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:srprferuo6.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:srprferuo6 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:srprferuo6.iturbe2012.npd.rt",
                "status": "published",
                "evidence": [
                  {
                    "doc": "doc:thesis-03",
                    "md_line": 1794,
                    "table": "9.1",
                    "status": "thesis-only",
                    "cell": {
                      "col": "SrPrFeRuO6"
                    }
                  }
                ],
                "atlas_schema_version": "0.1",
                "note": "raw pattern not yet attached; results are empty by design until data rescue"
              }
            }
          ]
        },
        "atlas": {
          "record_id": "str:srprferuo6.pbnm.300k.iturbe2012",
          "status": "published",
          "evidence": [
            {
              "doc": "doc:thesis-03",
              "md_line": 1794,
              "table": "9.1",
              "status": "thesis-only",
              "cell": {
                "col": "SrPrFeRuO6"
              }
            }
          ],
          "atlas_schema_version": "0.1",
          "refinement": {
            "record_id": "ref:srprferuo6.pbnm.300k.iturbe2012.all-modes",
            "status": "published",
            "evidence": [
              {
                "doc": "doc:thesis-03",
                "md_line": 1794,
                "table": "9.1",
                "status": "thesis-only",
                "cell": {
                  "col": "SrPrFeRuO6"
                }
              }
            ],
            "atlas_schema_version": "0.1"
          }
        }
      }
    ]
  },
  "atlas": {
    "record_id": "fnd:srprferuo6.pbnm.300k.iturbe2012.geometry",
    "status": "published",
    "evidence": [
      {
        "doc": "doc:thesis-03",
        "md_line": 1827,
        "table": "9.2",
        "status": "thesis-only",
        "cell": {
          "col": "SrPrFeRuO6"
        }
      }
    ],
    "atlas_schema_version": "0.1"
  }
}

id fnd:srprferuo6.pbnm.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
Sr/Ln-O1(×1)	d(Sr/Ln-O1(×1))	2.621	0.005	Å
Sr/Ln-O1(×1) #2	d(Sr/Ln-O1(×1) #2)	2.995	0.005	Å
Sr/Ln-O1(×1) #3	d(Sr/Ln-O1(×1) #3)	2.347	0.007	Å
Sr/Ln-O1(×1) #4	d(Sr/Ln-O1(×1) #4)	3.213	0.007	Å
Sr/Ln-O2(×2)	d(Sr/Ln-O2(×2))	3.161	0.004	Å
Sr/Ln-O2(×2) #2	d(Sr/Ln-O2(×2) #2)	2.525	0.004	Å
Sr/Ln-O2(×2) #3	d(Sr/Ln-O2(×2) #3)	2.741	0.004	Å
Sr/Lnn-O2(×2)	d(Sr/Lnn-O2(×2))	2.710	0.005	Å
Sr/Ln-O2(×2)>_coord.9	d(Sr/Ln-O2(×2)>_coord.9)	2.66	0.01	Å
Fe/Ru-O1ax(×2)	d(Fe/Ru-O1ax(×2))	2.009	0.001	Å
Fe/Ru-O2_eq(×2)	d(Fe/Ru-O2_eq(×2))	1.989	0.003	Å
Fe/Ru-O2^′_eq(×2)	d(Fe/Ru-O2^′_eq(×2))	1.984	0.003	Å

Bond angles

quantity	symbol	value	u (standard)	unit
O1_ax-Fe/Ru-O2_eq	\angle(O1_ax-Fe/Ru-O2_eq)	87.7	0.1	°
O1_ax-Fe/Ru-O2^′_eq	\angle(O1_ax-Fe/Ru-O2^′_eq)	92.5	0.1	°
O2_eq-Fe/Ru-O2^′_eq	\angle(O2_eq-Fe/Ru-O2^′_eq)	90.8	0.1	°
Fe/Ru-O1_ax-Ru/Fe	\angle(Fe/Ru-O1_ax-Ru/Fe)	154.6	0.2	°
Fe/Ru-O2_eq-Ru/Fe	\angle(Fe/Ru-O2_eq-Ru/Fe)	161.6	0.2	°

Octahedral tilt angles

quantity	symbol	value	u (standard)	unit
ψ_[001]P	ψ_[001]P	6.37	0.06	°
φ_[110]P	φ_[110]P	12.71	0.01	°

Bond-valence sums

quantity	symbol	value	u (standard)	unit
Fe	V(Fe)	3.18	0.01
Ru	V(Ru)	3.90	0.01

Octahedron octahedra

quantity	symbol	value	u (standard)	unit
average_bond	average_bond	1.99	0.01	Å

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:srprferuo6.pbnm.300k.iturbe2012 · Refined crystal structure of SrPrFeRuO6 at 300 K, Pbnm · own page

id str:srprferuo6.pbnm.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 Pbnm (No. 62)

quantity	symbol	value	u (standard)	unit
a	a	5.5477	0.0002	Å
b	b	5.5463	0.0002	Å
c	c	7.8390	0.0002	Å
alpha	\alpha	90	0	°	not reported
beta	\beta	90	0	°	not reported
gamma	\gamma	90	0	°	not reported

Cell volume

quantity	symbol	value	u (standard)	unit
V	V	241.20	0.02	Å³

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

quantity	symbol	value	u (standard)	unit
x	x	0.001	0.001
y	y	-0.0245	0.0005
z	z	0.25	0		not reported
B_iso	B_{\mathrm{iso}}	0.56	0.03	Å²

Atom Fe/Ru (Fe, Wyckoff 4a) · Fractional coordinates and isotropic displacement; occupancy 0.5/0.5 (Fe/Ru); B_iso fixed

quantity	symbol	value	unit
x	x	0		not reported
y	y	0.5		not reported
z	z	0		not reported
B_iso	B_{\mathrm{iso}}	0.5	Å²	not reported

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

quantity	symbol	value	u (standard)	unit
x	x	-0.0790	0.0005
y	y	0.5096	0.0007
z	z	0.25	0		not reported
B_iso	B_{\mathrm{iso}}	0.81	0.02	Å²

Atom O2 (O, Wyckoff 8d) · Fractional coordinates and isotropic displacement; occupancy 1

quantity	symbol	value	u (standard)	unit
x	x	0.7223	0.0005
y	y	0.2784	0.0005
z	z	0.5291	0.0003
B_iso	B_{\mathrm{iso}}	0.81	0.02	Å²

Rietveld reliability factors · As reported; no uncertainties

quantity	symbol	value	unit
r_p	R_p	3.84	%	not reported
r_wp	R_{wp}	4.88	%	not reported
r_exp	R_{exp}	3.81	%	not reported
r_bragg	R_{Bragg}	4.7	%	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:srprferuo6.iturbe2012.npd.rt · NPD pattern of mat:srprferuo6 at 300 K on D2B high-resolution neutron powder diffractometer (Institut Laue-Langevin, Grenoble)

id dat:srprferuo6.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:srprferuo6.pbnm.300k.iturbe2012.geometry · status published

doc doc:thesis-03 · md_line 1827 · table 9.2 · status thesis-only · cell {‘col’: ‘SrPrFeRuO6’}