Refined crystal structure of CaPr2CuTi2O9 at 300 K, Pbnm

Download

{ 9 keys }

"id": "str:capr2cuti2o9.pbnm.300k.iturbe2012",

"changelog": [ 1 items ],

{ 3 keys }

"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 CaPr2CuTi2O9 at 300 K, Pbnm",

"correct": true,

"state": [ 1 items ],

{ 3 keys }

"name": "temperature",

"description": "conditions of the refined structure",

"quantity_value": { 9 keys }

"id": "str:capr2cuti2o9.pbnm.300k.iturbe2012#T",

"name": "Temperature",

"description": "Temperature of the measurement as reported (uncertainty not reported)",

"quantities": ["Temperature"],

"symbols": ["$T$"],

"units": ["K"],

"values": [ 1 items ],

[300.0]

"standard_uncertainties": [ 1 items ],

[0.0]

"atlas": { 2 keys }

"uncertainty_reported": [false],

"reported_as": ["300"]

}

"results": [ 6 items ],

{ 9 keys },

"id": "str:capr2cuti2o9.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": [ 6 items ],

[5.4821],

[5.5942],

[7.6869],

[90.0],

[90.0]

"standard_uncertainties": [ 6 items ],

[0.0001],

[0.0],

[0.0]

"atlas": { 2 keys }

"uncertainty_reported": [true, true, true, false, false, false],

"reported_as": ["5.4821(1)", "5.5942(1)", "7.6869(1)", "90", "90", "90"]

}

{ 9 keys },

"id": "str:capr2cuti2o9.pbnm.300k.iturbe2012#atom:Ca/Pr",

"name": "Atom Ca/Pr (Ca, 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": [ 4 items ],

[-0.0069],

[-0.0452],

[0.75],

[0.34]

"standard_uncertainties": [ 4 items ],

[0.0005],

[0.00030000000000000003],

[0.0],

[0.05]

"atlas": { 2 keys }

"uncertainty_reported": [true, true, false, true],

"reported_as": ["-0.0069(5)", "-0.0452(3)", "0.75", "0.34(5)"]

}

{ 9 keys },

"id": "str:capr2cuti2o9.pbnm.300k.iturbe2012#atom:Cu/Ti",

"name": "Atom Cu/Ti (Cu, Wyckoff 4b)",

"description": "Fractional coordinates and isotropic displacement; occupancy 0.35/0.65; B_iso fixed",

"quantities": ["x", "y", "z", "B_iso"],

"symbols": ["$x$", "$y$", "$z$", "$B_{\\mathrm{iso}}$"],

"units": ["1", "1", "1", "Å^2"],

"values": [ 4 items ],

[0.5],

[0.0],

[0.5]

"standard_uncertainties": [ 4 items ],

[0.0],

[0.0]

"atlas": { 2 keys }

"uncertainty_reported": [false, false, false, false],

"reported_as": ["0.5", "0", "0", "0.5"]

}

{ 9 keys },

"id": "str:capr2cuti2o9.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": [ 4 items ],

[0.423],

[0.019],

[0.75],

[0.7]

"standard_uncertainties": [ 4 items ],

[0.003],

[0.002],

[0.0],

[0.2]

"atlas": { 2 keys }

"uncertainty_reported": [true, true, false, true],

"reported_as": ["0.423(3)", "0.019(2)", "0.75", "0.7(2)"]

}

{ 9 keys },

"id": "str:capr2cuti2o9.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": [ 4 items ],

[0.203],

[0.789],

[0.459],

[0.7]

"standard_uncertainties": [ 4 items ],

[0.002],

[0.001],

[0.2]

"atlas": { 2 keys }

"uncertainty_reported": [true, true, true, true],

"reported_as": ["0.203(2)", "0.789(2)", "0.459(1)", "0.7(2)"]

}

{ 9 keys }

"id": "str:capr2cuti2o9.pbnm.300k.iturbe2012#reliability",

"name": "Rietveld reliability factors",

"description": "As reported; no uncertainties",

"quantities": ["chi2"],

"symbols": ["$\\chi^2$"],

"units": ["1"],

"values": [ 1 items ],

[1.74]

"standard_uncertainties": [ 1 items ],

[0.0]

"atlas": { 2 keys }

"uncertainty_reported": [false],

"reported_as": ["1.74"]

}

"measurands": ["unit cell", "atomic coordinates", "displacement parameters"],

"source": { 6 keys },

"id": "ref:capr2cuti2o9.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": [ 1 items ],

{ 9 keys }

"id": "str:capr2cuti2o9.pbnm.300k.iturbe2012#T",

"name": "Temperature",

"description": "Temperature of the measurement as reported (uncertainty not reported)",

"quantities": ["Temperature"],

"symbols": ["$T$"],

"units": ["K"],

"values": [ 1 items ],

[300.0]

"standard_uncertainties": [ 1 items ],

[0.0]

"atlas": { 2 keys }

"uncertainty_reported": [false],

"reported_as": ["300"]

}

"input_quantities": [ 1 items ]

{ 9 keys }

"id": "dat:capr2cuti2o9.iturbe2012.npd.rt",

"changelog": [ 1 items ],

{ 3 keys }

"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:capr2cuti2o9 at 300 K on D2B high-resolution neutron powder diffractometer (Institut Laue-Langevin, Grenoble)",

"correct": true,

"state": [],

"results": [],

"measurands": ["diffraction pattern"],

"source": { 6 keys },

"id": "ins:ill-d2b",

"name": "D2B high-resolution neutron powder diffractometer",

"description": "",

"model": "powder diffraction",

"influence_quantities": [],

"input_quantities": []

"atlas": { 5 keys }

"record_id": "dat:capr2cuti2o9.iturbe2012.npd.rt",

"status": "published",

"evidence": [ 1 items ],

{ 4 keys }

"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": { 5 keys }

"record_id": "str:capr2cuti2o9.pbnm.300k.iturbe2012",

"status": "published",

"evidence": [ 1 items ],

{ 4 keys }

"doc": "doc:thesis-03",

"md_line": 2120,

"table": "10.2",

"status": "thesis-only"

}

"atlas_schema_version": "0.1",

"refinement": { 4 keys }

"record_id": "ref:capr2cuti2o9.pbnm.300k.iturbe2012.all-modes",

"status": "published",

"evidence": [ 1 items ],

{ 4 keys }

"doc": "doc:thesis-03",

"md_line": 2120,

"table": "10.2",

"status": "thesis-only"

}

"atlas_schema_version": "0.1"

}

{
  "id": "str:capr2cuti2o9.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 CaPr2CuTi2O9 at 300 K, Pbnm",
  "correct": true,
  "state": [
    {
      "name": "temperature",
      "description": "conditions of the refined structure",
      "quantity_value": {
        "id": "str:capr2cuti2o9.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:capr2cuti2o9.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": [
        [
          5.4821
        ],
        [
          5.5942
        ],
        [
          7.6869
        ],
        [
          90.0
        ],
        [
          90.0
        ],
        [
          90.0
        ]
      ],
      "standard_uncertainties": [
        [
          0.0001
        ],
        [
          0.0001
        ],
        [
          0.0001
        ],
        [
          0.0
        ],
        [
          0.0
        ],
        [
          0.0
        ]
      ],
      "atlas": {
        "uncertainty_reported": [
          true,
          true,
          true,
          false,
          false,
          false
        ],
        "reported_as": [
          "5.4821(1)",
          "5.5942(1)",
          "7.6869(1)",
          "90",
          "90",
          "90"
        ]
      }
    },
    {
      "id": "str:capr2cuti2o9.pbnm.300k.iturbe2012#atom:Ca/Pr",
      "name": "Atom Ca/Pr (Ca, 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": [
        [
          -0.0069
        ],
        [
          -0.0452
        ],
        [
          0.75
        ],
        [
          0.34
        ]
      ],
      "standard_uncertainties": [
        [
          0.0005
        ],
        [
          0.00030000000000000003
        ],
        [
          0.0
        ],
        [
          0.05
        ]
      ],
      "atlas": {
        "uncertainty_reported": [
          true,
          true,
          false,
          true
        ],
        "reported_as": [
          "-0.0069(5)",
          "-0.0452(3)",
          "0.75",
          "0.34(5)"
        ]
      }
    },
    {
      "id": "str:capr2cuti2o9.pbnm.300k.iturbe2012#atom:Cu/Ti",
      "name": "Atom Cu/Ti (Cu, Wyckoff 4b)",
      "description": "Fractional coordinates and isotropic displacement; occupancy 0.35/0.65; B_iso fixed",
      "quantities": [
        "x",
        "y",
        "z",
        "B_iso"
      ],
      "symbols": [
        "$x$",
        "$y$",
        "$z$",
        "$B_{\\mathrm{iso}}$"
      ],
      "units": [
        "1",
        "1",
        "1",
        "Å^2"
      ],
      "values": [
        [
          0.5
        ],
        [
          0.0
        ],
        [
          0.0
        ],
        [
          0.5
        ]
      ],
      "standard_uncertainties": [
        [
          0.0
        ],
        [
          0.0
        ],
        [
          0.0
        ],
        [
          0.0
        ]
      ],
      "atlas": {
        "uncertainty_reported": [
          false,
          false,
          false,
          false
        ],
        "reported_as": [
          "0.5",
          "0",
          "0",
          "0.5"
        ]
      }
    },
    {
      "id": "str:capr2cuti2o9.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": [
        [
          0.423
        ],
        [
          0.019
        ],
        [
          0.75
        ],
        [
          0.7
        ]
      ],
      "standard_uncertainties": [
        [
          0.003
        ],
        [
          0.002
        ],
        [
          0.0
        ],
        [
          0.2
        ]
      ],
      "atlas": {
        "uncertainty_reported": [
          true,
          true,
          false,
          true
        ],
        "reported_as": [
          "0.423(3)",
          "0.019(2)",
          "0.75",
          "0.7(2)"
        ]
      }
    },
    {
      "id": "str:capr2cuti2o9.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": [
        [
          0.203
        ],
        [
          0.789
        ],
        [
          0.459
        ],
        [
          0.7
        ]
      ],
      "standard_uncertainties": [
        [
          0.002
        ],
        [
          0.002
        ],
        [
          0.001
        ],
        [
          0.2
        ]
      ],
      "atlas": {
        "uncertainty_reported": [
          true,
          true,
          true,
          true
        ],
        "reported_as": [
          "0.203(2)",
          "0.789(2)",
          "0.459(1)",
          "0.7(2)"
        ]
      }
    },
    {
      "id": "str:capr2cuti2o9.pbnm.300k.iturbe2012#reliability",
      "name": "Rietveld reliability factors",
      "description": "As reported; no uncertainties",
      "quantities": [
        "chi2"
      ],
      "symbols": [
        "$\\chi^2$"
      ],
      "units": [
        "1"
      ],
      "values": [
        [
          1.74
        ]
      ],
      "standard_uncertainties": [
        [
          0.0
        ]
      ],
      "atlas": {
        "uncertainty_reported": [
          false
        ],
        "reported_as": [
          "1.74"
        ]
      }
    }
  ],
  "measurands": [
    "unit cell",
    "atomic coordinates",
    "displacement parameters"
  ],
  "source": {
    "id": "ref:capr2cuti2o9.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:capr2cuti2o9.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:capr2cuti2o9.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:capr2cuti2o9 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:capr2cuti2o9.iturbe2012.npd.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:capr2cuti2o9.pbnm.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:capr2cuti2o9.pbnm.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"
    }
  }
}

id str:capr2cuti2o9.pbnm.300k.iturbe2012 · correct true · measurands unit cell, atomic coordinates, displacement parameters

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

Unit cell · Cell parameters, space group Pbnm (No. 62)

quantity	symbol	value	u (standard)	unit
a	a	5.4821	0.0001	Å
b	b	5.5942	0.0001	Å
c	c	7.6869	0.0001	Å
alpha	\alpha	90	0	°	not reported
beta	\beta	90	0	°	not reported
gamma	\gamma	90	0	°	not reported

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

quantity	symbol	value	u (standard)	unit
x	x	-0.0069	0.0005
y	y	-0.0452	0.0003
z	z	0.75	0		not reported
B_iso	B_{\mathrm{iso}}	0.34	0.05	Å²

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

quantity	symbol	value	unit
x	x	0.5		not reported
y	y	0		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	0.423	0.003
y	y	0.019	0.002
z	z	0.75	0		not reported
B_iso	B_{\mathrm{iso}}	0.7	0.2	Å²

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

quantity	symbol	value	u (standard)	unit
x	x	0.203	0.002
y	y	0.789	0.002
z	z	0.459	0.001
B_iso	B_{\mathrm{iso}}	0.7	0.2	Å²

Rietveld reliability factors · As reported; no uncertainties

quantity	symbol	value	u (standard)	unit
chi2	\chi^2	1.74	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:capr2cuti2o9.iturbe2012.npd.rt · NPD pattern of mat:capr2cuti2o9 at 300 K on D2B high-resolution neutron powder diffractometer (Institut Laue-Langevin, Grenoble)

id dat:capr2cuti2o9.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.

Atlas extension

record str:capr2cuti2o9.pbnm.300k.iturbe2012 · status published

doc doc:thesis-03 · md_line 2120 · table 10.2 · status thesis-only