Reported geometry of BaPr2CuTi2O9 at 300 K

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                "0.5",
                "0.25",
                "2.64(9)"
              ]
            }
          },
          {
            "id": "str:bapr2cuti2o9.i4mcm.300k.iturbe2012#atom:Cu/Ti",
            "name": "Atom Cu/Ti (Cu, Wyckoff 4c)",
            "description": "Fractional coordinates and isotropic displacement; occupancy 0.35/0.65",
            "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
              ],
              [
                2.0
              ]
            ],
            "standard_uncertainties": [
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.2
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                false,
                false,
                false,
                true
              ],
              "reported_as": [
                "0",
                "0",
                "0",
                "2.0(2)"
              ]
            }
          },
          {
            "id": "str:bapr2cuti2o9.i4mcm.300k.iturbe2012#atom:O1",
            "name": "Atom O1 (O, Wyckoff 4a)",
            "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
              ],
              [
                0.25
              ],
              [
                6.6
              ]
            ],
            "standard_uncertainties": [
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.6000000000000001
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                false,
                false,
                false,
                true
              ],
              "reported_as": [
                "0",
                "0",
                "0.25",
                "6.6(6)"
              ]
            }
          },
          {
            "id": "str:bapr2cuti2o9.i4mcm.300k.iturbe2012#atom:O2",
            "name": "Atom O2 (O, Wyckoff 8h)",
            "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": [
              [
                0.275
              ],
              [
                0.225
              ],
              [
                0.0
              ],
              [
                6.6
              ]
            ],
            "standard_uncertainties": [
              [
                0.005
              ],
              [
                0.005
              ],
              [
                0.0
              ],
              [
                0.6000000000000001
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true,
                true,
                false,
                true
              ],
              "reported_as": [
                "0.275(5)",
                "0.225(5)",
                "0",
                "6.6(6)"
              ]
            }
          },
          {
            "id": "str:bapr2cuti2o9.i4mcm.300k.iturbe2012#reliability",
            "name": "Rietveld reliability factors",
            "description": "As reported; no uncertainties",
            "quantities": [
              "chi2"
            ],
            "symbols": [
              "$\\chi^2$"
            ],
            "units": [
              "1"
            ],
            "values": [
              [
                2.8
              ]
            ],
            "standard_uncertainties": [
              [
                0.0
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                false
              ],
              "reported_as": [
                "2.8"
              ]
            }
          }
        ],
        "measurands": [
          "unit cell",
          "atomic coordinates",
          "displacement parameters"
        ],
        "source": {
          "id": "ref:bapr2cuti2o9.i4mcm.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:bapr2cuti2o9.i4mcm.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:bapr2cuti2o9.iturbe2012.xrpd.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": "XRPD pattern of mat:bapr2cuti2o9 at 300 K on Laboratory X-ray powder diffractometer (Cu Kα) (UPV/EHU)",
              "correct": true,
              "state": [],
              "results": [],
              "measurands": [
                "diffraction pattern"
              ],
              "source": {
                "id": "ins:lab-xrd",
                "name": "Laboratory X-ray powder diffractometer (Cu Kα)",
                "description": "",
                "model": "powder diffraction",
                "influence_quantities": [],
                "input_quantities": []
              },
              "atlas": {
                "record_id": "dat:bapr2cuti2o9.iturbe2012.xrpd.rt",
                "status": "published",
                "evidence": [
                  {
                    "doc": "doc:thesis-03",
                    "md_line": 2120,
                    "table": "10.2",
                    "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:bapr2cuti2o9.i4mcm.300k.iturbe2012",
          "status": "published",
          "evidence": [
            {
              "doc": "doc:thesis-03",
              "md_line": 2120,
              "table": "10.2",
              "status": "thesis-only"
            }
          ],
          "atlas_schema_version": "0.1",
          "refinement": {
            "record_id": "ref:bapr2cuti2o9.i4mcm.300k.iturbe2012.all-modes",
            "status": "published",
            "evidence": [
              {
                "doc": "doc:thesis-03",
                "md_line": 2120,
                "table": "10.2",
                "status": "thesis-only"
              }
            ],
            "atlas_schema_version": "0.1"
          }
        }
      }
    ]
  },
  "atlas": {
    "record_id": "fnd:bapr2cuti2o9.i4mcm.300k.iturbe2012.geometry",
    "status": "published",
    "evidence": [
      {
        "doc": "doc:thesis-03",
        "md_line": 2196,
        "table": "10.4",
        "status": "thesis-only",
        "cell": {
          "col": "BaPr2CuTi2O9"
        }
      }
    ],
    "atlas_schema_version": "0.1"
  }
}

id fnd:bapr2cuti2o9.i4mcm.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
Ba/Ln-O1(×4)	d(Ba/Ln-O1(×4))	2.792	0.001	Å
Ba/Ln-O1(×4) #2	d(Ba/Ln-O1(×4) #2)	3.004	0.008	Å
Ba/Ln-O1(×4) #3	d(Ba/Ln-O1(×4) #3)	2.592	0.007	Å

Bond angles

quantity	symbol	value	u (standard)	unit
u/Ti-O1_ax(×2)	\angle(u/Ti-O1_ax(×2))	1.97	0.01	°
u/Ti-O2_eq(×4)	\angle(u/Ti-O2_eq(×4))	2.00	0.01	°
mean u/Ti-O	\angle(mean u/Ti-O)	1.99	0.01	°
O2_eq-Cu/Ti-O2^′_eq	\angle(O2_eq-Cu/Ti-O2^′_eq)	90.0	0.2	°
Cu/Ti-O2_eq-Cu/Ti	\angle(Cu/Ti-O2_eq-Cu/Ti)	163.2	0.3	°

Octahedral tilt angles

quantity	symbol	value	u (standard)	unit
ψ_[001]p	ψ_[001]p	8.4	0.2	°

Octahedron Ba/LnO12

quantity	symbol	value	u (standard)	unit
average_bond	average_bond	2.796	0.008	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:bapr2cuti2o9.i4mcm.300k.iturbe2012 · Refined crystal structure of BaPr2CuTi2O9 at 300 K, I4/mcm · own page

id str:bapr2cuti2o9.i4mcm.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 I4/mcm (No. 140)

quantity	symbol	value	u (standard)	unit
a	a	5.5837	0.0002	Å
b	b	5.5837	0.0002	Å
c	c	7.8882	0.0005	Å
alpha	\alpha	90	0	°	not reported
beta	\beta	90	0	°	not reported
gamma	\gamma	90	0	°	not reported

Atom Ba/Pr (Ba, Wyckoff 4b) · Fractional coordinates and isotropic displacement; occupancy 0.35/0.65

quantity	symbol	value	u (standard)	unit
x	x	0	0		not reported
y	y	0.5	0		not reported
z	z	0.25	0		not reported
B_iso	B_{\mathrm{iso}}	2.64	0.09	Å²

Atom Cu/Ti (Cu, Wyckoff 4c) · Fractional coordinates and isotropic displacement; occupancy 0.35/0.65

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}}	2.0	0.2	Å²

Atom O1 (O, Wyckoff 4a) · 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	0.25	0		not reported
B_iso	B_{\mathrm{iso}}	6.6	0.6	Å²

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

quantity	symbol	value	u (standard)	unit
x	x	0.275	0.005
y	y	0.225	0.005
z	z	0	0		not reported
B_iso	B_{\mathrm{iso}}	6.6	0.6	Å²

Rietveld reliability factors · As reported; no uncertainties

quantity	symbol	value	u (standard)	unit
chi2	\chi^2	2.8	0		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:bapr2cuti2o9.iturbe2012.xrpd.rt · XRPD pattern of mat:bapr2cuti2o9 at 300 K on Laboratory X-ray powder diffractometer (Cu Kα) (UPV/EHU)

id dat:bapr2cuti2o9.iturbe2012.xrpd.rt · correct true · measurands diffraction pattern

Results

Empty (no results attached yet).

Source

Laboratory X-ray powder diffractometer (Cu Kα) · 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:bapr2cuti2o9.i4mcm.300k.iturbe2012.geometry · status published

doc doc:thesis-03 · md_line 2196 · table 10.4 · status thesis-only · cell {‘col’: ‘BaPr2CuTi2O9’}