Refined crystal structure of SrNdNiRuO6 at 300 K, P2_1/n

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        "reported_as": [
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          "5.52",
          "2.11",
          "6.79",
          "6.84"
        ]
      }
    }
  ],
  "measurands": [
    "unit cell",
    "atomic coordinates",
    "displacement parameters"
  ],
  "source": {
    "id": "ref:srndniruo6.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:srndniruo6.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:srndniruo6.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:srndniruo6 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:srndniruo6.iturbe2012.npd.rt",
          "status": "published",
          "evidence": [
            {
              "doc": "doc:thesis-03",
              "md_line": 950,
              "table": "5.1",
              "status": "thesis-only",
              "cell": {
                "col": "SrNdNiRuO6"
              }
            }
          ],
          "atlas_schema_version": "0.1",
          "note": "raw pattern not yet attached; results are empty by design until data rescue"
        }
      }
    ]
  },
  "atlas": {
    "record_id": "str:srndniruo6.p21n.300k.iturbe2012",
    "status": "published",
    "evidence": [
      {
        "doc": "doc:thesis-03",
        "md_line": 950,
        "table": "5.1",
        "status": "thesis-only",
        "cell": {
          "col": "SrNdNiRuO6"
        }
      }
    ],
    "atlas_schema_version": "0.1",
    "refinement": {
      "record_id": "ref:srndniruo6.p21n.300k.iturbe2012.all-modes",
      "status": "published",
      "evidence": [
        {
          "doc": "doc:thesis-03",
          "md_line": 950,
          "table": "5.1",
          "status": "thesis-only",
          "cell": {
            "col": "SrNdNiRuO6"
          }
        }
      ],
      "atlas_schema_version": "0.1"
    }
  }
}

id str:srndniruo6.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	5.5301	0.0002	Å
b	b	5.5388	0.0002	Å
c	c	7.8166	0.0003	Å
alpha	\alpha	90	0	°	not reported
beta	\beta	90.015	0.008	°
gamma	\gamma	90	0	°	not reported

Cell volume

quantity	symbol	value	u (standard)	unit
V	V	239.42	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	-0.0053	0.0009
y	y	0.4697	0.0003
z	z	0.756	0.001
B_iso	B_{\mathrm{iso}}	0.55	0.03	Å²

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

quantity	symbol	value	u (standard)	unit
x	x	-0.272	0.001
y	y	0.224	0.001
z	z	-0.0286	0.0007
B_iso	B_{\mathrm{iso}}	0.61	0.02	Å²

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

quantity	symbol	value	u (standard)	unit
x	x	-0.790	0.001
y	y	0.293	0.001
z	z	0.0396	0.0007
B_iso	B_{\mathrm{iso}}	0.61	0.02	Å²

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

quantity	symbol	value	u (standard)	unit
x	x	0.0778	0.0007
y	y	0.0083	0.0006
z	z	0.759	0.001
B_iso	B_{\mathrm{iso}}	0.61	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 Ni (Ni, 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	4.32	%	not reported
r_wp	R_{wp}	5.52	%	not reported
r_exp	R_{exp}	2.11	%	not reported
r_bragg	R_{Bragg}	6.79	%	not reported
chi2	\chi^2	6.84		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:srndniruo6.iturbe2012.npd.rt · NPD pattern of mat:srndniruo6 at 300 K on D2B high-resolution neutron powder diffractometer (Institut Laue-Langevin, Grenoble)

id dat:srndniruo6.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:srndniruo6.p21n.300k.iturbe2012 · status published

doc doc:thesis-03 · md_line 950 · table 5.1 · status thesis-only · cell {‘col’: ‘SrNdNiRuO6’}