Refined crystal structure of SrNdZnRuO6 at 300 K, P2_1/n

Download

{ 9 keys }

"id": "str:srndznruo6.p21n.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 SrNdZnRuO6 at 300 K, P2_1/n",

"correct": true,

"state": [ 1 items ],

{ 3 keys }

"name": "temperature",

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

"quantity_value": { 9 keys }

"id": "str:srndznruo6.p21n.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": [ 9 items ],

{ 9 keys },

"id": "str:srndznruo6.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": [ 6 items ],

[5.557],

[5.5932],

[7.8647],

[90.0],

[90.013],

[90.0]

"standard_uncertainties": [ 6 items ],

[0.0001],

[0.0002],

[0.0],

[0.008],

[0.0]

"atlas": { 2 keys }

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

"reported_as": ["5.5570(1)", "5.5932(1)", "7.8647(2)", "90", "90.013(8)", "90"]

}

{ 9 keys },

"id": "str:srndznruo6.p21n.300k.iturbe2012#volume",

"name": "Cell volume",

"description": "",

"quantities": ["V"],

"symbols": ["$V$"],

"units": ["Å^3"],

"values": [ 1 items ],

[244.45]

"standard_uncertainties": [ 1 items ],

[0.01]

"atlas": { 2 keys }

"uncertainty_reported": [true],

"reported_as": ["244.45(1)"]

}

{ 9 keys },

"id": "str:srndznruo6.p21n.300k.iturbe2012#atom:Sr/Nd",

"name": "Atom Sr/Nd (Sr, Wyckoff 4e)",

"description": "Fractional coordinates and isotropic displacement; occupancy 0.5/0.5 (Sr/Nd)",

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

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

"units": ["1", "1", "1", "Å^2"],

"values": [ 4 items ],

[-0.0066],

[0.4645],

[0.75],

[0.27]

"standard_uncertainties": [ 4 items ],

[0.0005],

[0.0002],

[0.001],

[0.02]

"atlas": { 2 keys }

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

"reported_as": ["-0.0066(5)", "0.4645(2)", "0.750(1)", "0.27(2)"]

}

{ 9 keys },

"id": "str:srndznruo6.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": [ 4 items ],

[-0.2771],

[0.2168],

[-0.0362],

[0.71]

"standard_uncertainties": [ 4 items ],

[0.0007],

[0.02]

"atlas": { 2 keys }

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

"reported_as": ["-0.2771(7)", "0.2168(7)", "-0.0362(7)", "0.71(2)"]

}

{ 9 keys },

"id": "str:srndznruo6.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": [ 4 items ],

[-0.7982],

[0.2942],

[0.04],

[0.71]

"standard_uncertainties": [ 4 items ],

[0.0007],

[0.02]

"atlas": { 2 keys }

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

"reported_as": ["-0.7982(7)", "0.2942(7)", "0.0400(7)", "0.71(2)"]

}

{ 9 keys },

"id": "str:srndznruo6.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": [ 4 items ],

[0.0753],

[0.0128],

[0.758],

[0.71]

"standard_uncertainties": [ 4 items ],

[0.0004],

[0.00030000000000000003],

[0.0008],

[0.02]

"atlas": { 2 keys }

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

"reported_as": ["0.0753(4)", "0.0128(3)", "0.7580(8)", "0.71(2)"]

}

{ 9 keys },

"id": "str:srndznruo6.p21n.300k.iturbe2012#atom:Ru",

"name": "Atom Ru (Ru, Wyckoff 2a)",

"description": "Fractional coordinates and isotropic displacement; occupancy 1; 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 ],

[0.0],

[0.5]

"standard_uncertainties": [ 4 items ],

[0.0],

[0.0]

"atlas": { 2 keys }

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

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

}

{ 9 keys },

"id": "str:srndznruo6.p21n.300k.iturbe2012#atom:Zn",

"name": "Atom Zn (Zn, Wyckoff 2b)",

"description": "Fractional coordinates and isotropic displacement; occupancy 1; 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 ],

[0.0],

[0.5]

"standard_uncertainties": [ 4 items ],

[0.0],

[0.0]

"atlas": { 2 keys }

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

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

}

{ 9 keys }

"id": "str:srndznruo6.p21n.300k.iturbe2012#reliability",

"name": "Rietveld reliability factors",

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

"quantities": ["r_p", "r_wp", "r_exp", "r_bragg", "chi2"],

"symbols": ["$R_p$", "$R_{wp}$", "$R_{exp}$", "$R_{Bragg}$", "$\\chi^2$"],

"units": ["%", "%", "%", "%", "1"],

"values": [ 5 items ],

[3.82],

[4.77],

[2.36],

[6.33],

[4.08]

"standard_uncertainties": [ 5 items ],

[0.0],

[0.0]

"atlas": { 2 keys }

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

"reported_as": ["3.82", "4.77", "2.36", "6.33", "4.08"]

}

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

"source": { 6 keys },

"id": "ref:srndznruo6.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": [ 1 items ],

{ 9 keys }

"id": "str:srndznruo6.p21n.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:srndznruo6.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:srndznruo6 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:srndznruo6.iturbe2012.npd.rt",

"status": "published",

"evidence": [ 1 items ],

{ 5 keys }

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

"md_line": 950,

"table": "5.1",

"status": "thesis-only",

"cell": { 1 keys }

"col": "SrNdZnRuO6"

}

"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:srndznruo6.p21n.300k.iturbe2012",

"status": "published",

"evidence": [ 1 items ],

{ 5 keys }

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

"md_line": 950,

"table": "5.1",

"status": "thesis-only",

"cell": { 1 keys }

"col": "SrNdZnRuO6"

}

"atlas_schema_version": "0.1",

"refinement": { 4 keys }

"record_id": "ref:srndznruo6.p21n.300k.iturbe2012.all-modes",

"status": "published",

"evidence": [ 1 items ],

{ 5 keys }

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

"md_line": 950,

"table": "5.1",

"status": "thesis-only",

"cell": { 1 keys }

"col": "SrNdZnRuO6"

}

"atlas_schema_version": "0.1"

}

{
  "id": "str:srndznruo6.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 SrNdZnRuO6 at 300 K, P2_1/n",
  "correct": true,
  "state": [
    {
      "name": "temperature",
      "description": "conditions of the refined structure",
      "quantity_value": {
        "id": "str:srndznruo6.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:srndznruo6.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": [
        [
          5.557
        ],
        [
          5.5932
        ],
        [
          7.8647
        ],
        [
          90.0
        ],
        [
          90.013
        ],
        [
          90.0
        ]
      ],
      "standard_uncertainties": [
        [
          0.0001
        ],
        [
          0.0001
        ],
        [
          0.0002
        ],
        [
          0.0
        ],
        [
          0.008
        ],
        [
          0.0
        ]
      ],
      "atlas": {
        "uncertainty_reported": [
          true,
          true,
          true,
          false,
          true,
          false
        ],
        "reported_as": [
          "5.5570(1)",
          "5.5932(1)",
          "7.8647(2)",
          "90",
          "90.013(8)",
          "90"
        ]
      }
    },
    {
      "id": "str:srndznruo6.p21n.300k.iturbe2012#volume",
      "name": "Cell volume",
      "description": "",
      "quantities": [
        "V"
      ],
      "symbols": [
        "$V$"
      ],
      "units": [
        "Å^3"
      ],
      "values": [
        [
          244.45
        ]
      ],
      "standard_uncertainties": [
        [
          0.01
        ]
      ],
      "atlas": {
        "uncertainty_reported": [
          true
        ],
        "reported_as": [
          "244.45(1)"
        ]
      }
    },
    {
      "id": "str:srndznruo6.p21n.300k.iturbe2012#atom:Sr/Nd",
      "name": "Atom Sr/Nd (Sr, Wyckoff 4e)",
      "description": "Fractional coordinates and isotropic displacement; occupancy 0.5/0.5 (Sr/Nd)",
      "quantities": [
        "x",
        "y",
        "z",
        "B_iso"
      ],
      "symbols": [
        "$x$",
        "$y$",
        "$z$",
        "$B_{\\mathrm{iso}}$"
      ],
      "units": [
        "1",
        "1",
        "1",
        "Å^2"
      ],
      "values": [
        [
          -0.0066
        ],
        [
          0.4645
        ],
        [
          0.75
        ],
        [
          0.27
        ]
      ],
      "standard_uncertainties": [
        [
          0.0005
        ],
        [
          0.0002
        ],
        [
          0.001
        ],
        [
          0.02
        ]
      ],
      "atlas": {
        "uncertainty_reported": [
          true,
          true,
          true,
          true
        ],
        "reported_as": [
          "-0.0066(5)",
          "0.4645(2)",
          "0.750(1)",
          "0.27(2)"
        ]
      }
    },
    {
      "id": "str:srndznruo6.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": [
        [
          -0.2771
        ],
        [
          0.2168
        ],
        [
          -0.0362
        ],
        [
          0.71
        ]
      ],
      "standard_uncertainties": [
        [
          0.0007
        ],
        [
          0.0007
        ],
        [
          0.0007
        ],
        [
          0.02
        ]
      ],
      "atlas": {
        "uncertainty_reported": [
          true,
          true,
          true,
          true
        ],
        "reported_as": [
          "-0.2771(7)",
          "0.2168(7)",
          "-0.0362(7)",
          "0.71(2)"
        ]
      }
    },
    {
      "id": "str:srndznruo6.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": [
        [
          -0.7982
        ],
        [
          0.2942
        ],
        [
          0.04
        ],
        [
          0.71
        ]
      ],
      "standard_uncertainties": [
        [
          0.0007
        ],
        [
          0.0007
        ],
        [
          0.0007
        ],
        [
          0.02
        ]
      ],
      "atlas": {
        "uncertainty_reported": [
          true,
          true,
          true,
          true
        ],
        "reported_as": [
          "-0.7982(7)",
          "0.2942(7)",
          "0.0400(7)",
          "0.71(2)"
        ]
      }
    },
    {
      "id": "str:srndznruo6.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": [
        [
          0.0753
        ],
        [
          0.0128
        ],
        [
          0.758
        ],
        [
          0.71
        ]
      ],
      "standard_uncertainties": [
        [
          0.0004
        ],
        [
          0.00030000000000000003
        ],
        [
          0.0008
        ],
        [
          0.02
        ]
      ],
      "atlas": {
        "uncertainty_reported": [
          true,
          true,
          true,
          true
        ],
        "reported_as": [
          "0.0753(4)",
          "0.0128(3)",
          "0.7580(8)",
          "0.71(2)"
        ]
      }
    },
    {
      "id": "str:srndznruo6.p21n.300k.iturbe2012#atom:Ru",
      "name": "Atom Ru (Ru, Wyckoff 2a)",
      "description": "Fractional coordinates and isotropic displacement; occupancy 1; 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
        ],
        [
          0.0
        ],
        [
          0.0
        ],
        [
          0.5
        ]
      ],
      "standard_uncertainties": [
        [
          0.0
        ],
        [
          0.0
        ],
        [
          0.0
        ],
        [
          0.0
        ]
      ],
      "atlas": {
        "uncertainty_reported": [
          false,
          false,
          false,
          false
        ],
        "reported_as": [
          "0",
          "0",
          "0",
          "0.5"
        ]
      }
    },
    {
      "id": "str:srndznruo6.p21n.300k.iturbe2012#atom:Zn",
      "name": "Atom Zn (Zn, Wyckoff 2b)",
      "description": "Fractional coordinates and isotropic displacement; occupancy 1; 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
        ],
        [
          0.0
        ],
        [
          0.0
        ],
        [
          0.5
        ]
      ],
      "standard_uncertainties": [
        [
          0.0
        ],
        [
          0.0
        ],
        [
          0.0
        ],
        [
          0.0
        ]
      ],
      "atlas": {
        "uncertainty_reported": [
          false,
          false,
          false,
          false
        ],
        "reported_as": [
          "0",
          "0",
          "0",
          "0.5"
        ]
      }
    },
    {
      "id": "str:srndznruo6.p21n.300k.iturbe2012#reliability",
      "name": "Rietveld reliability factors",
      "description": "As reported; no uncertainties",
      "quantities": [
        "r_p",
        "r_wp",
        "r_exp",
        "r_bragg",
        "chi2"
      ],
      "symbols": [
        "$R_p$",
        "$R_{wp}$",
        "$R_{exp}$",
        "$R_{Bragg}$",
        "$\\chi^2$"
      ],
      "units": [
        "%",
        "%",
        "%",
        "%",
        "1"
      ],
      "values": [
        [
          3.82
        ],
        [
          4.77
        ],
        [
          2.36
        ],
        [
          6.33
        ],
        [
          4.08
        ]
      ],
      "standard_uncertainties": [
        [
          0.0
        ],
        [
          0.0
        ],
        [
          0.0
        ],
        [
          0.0
        ],
        [
          0.0
        ]
      ],
      "atlas": {
        "uncertainty_reported": [
          false,
          false,
          false,
          false,
          false
        ],
        "reported_as": [
          "3.82",
          "4.77",
          "2.36",
          "6.33",
          "4.08"
        ]
      }
    }
  ],
  "measurands": [
    "unit cell",
    "atomic coordinates",
    "displacement parameters"
  ],
  "source": {
    "id": "ref:srndznruo6.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:srndznruo6.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:srndznruo6.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:srndznruo6 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:srndznruo6.iturbe2012.npd.rt",
          "status": "published",
          "evidence": [
            {
              "doc": "doc:thesis-03",
              "md_line": 950,
              "table": "5.1",
              "status": "thesis-only",
              "cell": {
                "col": "SrNdZnRuO6"
              }
            }
          ],
          "atlas_schema_version": "0.1",
          "note": "raw pattern not yet attached; results are empty by design until data rescue"
        }
      }
    ]
  },
  "atlas": {
    "record_id": "str:srndznruo6.p21n.300k.iturbe2012",
    "status": "published",
    "evidence": [
      {
        "doc": "doc:thesis-03",
        "md_line": 950,
        "table": "5.1",
        "status": "thesis-only",
        "cell": {
          "col": "SrNdZnRuO6"
        }
      }
    ],
    "atlas_schema_version": "0.1",
    "refinement": {
      "record_id": "ref:srndznruo6.p21n.300k.iturbe2012.all-modes",
      "status": "published",
      "evidence": [
        {
          "doc": "doc:thesis-03",
          "md_line": 950,
          "table": "5.1",
          "status": "thesis-only",
          "cell": {
            "col": "SrNdZnRuO6"
          }
        }
      ],
      "atlas_schema_version": "0.1"
    }
  }
}

id str:srndznruo6.p21n.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 P2_1/n (No. 14)

quantity	symbol	value	u (standard)	unit
a	a	5.5570	0.0001	Å
b	b	5.5932	0.0001	Å
c	c	7.8647	0.0002	Å
alpha	\alpha	90	0	°	not reported
beta	\beta	90.013	0.008	°
gamma	\gamma	90	0	°	not reported

Cell volume

quantity	symbol	value	u (standard)	unit
V	V	244.45	0.01	Å³

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

quantity	symbol	value	u (standard)	unit
x	x	-0.0066	0.0005
y	y	0.4645	0.0002
z	z	0.750	0.001
B_iso	B_{\mathrm{iso}}	0.27	0.02	Å²

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

quantity	symbol	value	u (standard)	unit
x	x	-0.2771	0.0007
y	y	0.2168	0.0007
z	z	-0.0362	0.0007
B_iso	B_{\mathrm{iso}}	0.71	0.02	Å²

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

quantity	symbol	value	u (standard)	unit
x	x	-0.7982	0.0007
y	y	0.2942	0.0007
z	z	0.0400	0.0007
B_iso	B_{\mathrm{iso}}	0.71	0.02	Å²

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

quantity	symbol	value	u (standard)	unit
x	x	0.0753	0.0004
y	y	0.0128	0.0003
z	z	0.7580	0.0008
B_iso	B_{\mathrm{iso}}	0.71	0.02	Å²

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

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

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

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

Rietveld reliability factors · As reported; no uncertainties

quantity	symbol	value	unit
r_p	R_p	3.82	%	not reported
r_wp	R_{wp}	4.77	%	not reported
r_exp	R_{exp}	2.36	%	not reported
r_bragg	R_{Bragg}	6.33	%	not reported
chi2	\chi^2	4.08		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:srndznruo6.iturbe2012.npd.rt · NPD pattern of mat:srndznruo6 at 300 K on D2B high-resolution neutron powder diffractometer (Institut Laue-Langevin, Grenoble)

id dat:srndznruo6.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:srndznruo6.p21n.300k.iturbe2012 · status published

doc doc:thesis-03 · md_line 950 · table 5.1 · status thesis-only · cell {‘col’: ‘SrNdZnRuO6’}