Refined crystal structure of Sr2NdSbO6 at 300 K, P2_1/n

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            "user": "perovskite-atlas/fer_export.py",
            "description": "Dataset stub. Generated from atlas records at git 98609f0."
          }
        ],
        "description": "SXRPD pattern of mat:sr2ndsbo6 at 300 K on BM25 (SpLine, Spanish CRG) branch A, Debye–Scherrer powder diffractometer (European Synchrotron Radiation Facility, Grenoble)",
        "correct": true,
        "state": [],
        "results": [],
        "measurands": [
          "diffraction pattern"
        ],
        "source": {
          "id": "ins:esrf-bm25a",
          "name": "BM25 (SpLine, Spanish CRG) branch A, Debye–Scherrer powder diffractometer",
          "description": "",
          "model": "powder diffraction",
          "influence_quantities": [],
          "input_quantities": []
        },
        "atlas": {
          "record_id": "dat:sr2ndsbo6.orayech2015.sxrpd.rt",
          "status": "published",
          "evidence": [
            {
              "doc": "doc:thesis-04",
              "md_line": 1785,
              "table": "8.2",
              "status": "thesis-only",
              "cell": {
                "col": "Sr2NdSbO6"
              }
            },
            {
              "doc": "doc:10.1016-j.poly.2016.09.066",
              "md_line": 126,
              "status": "published",
              "table": "2",
              "cell": {
                "col": "Sr2NdSbO6"
              }
            }
          ],
          "atlas_schema_version": "0.1",
          "note": "raw pattern not yet attached; results are empty by design until data rescue"
        }
      }
    ]
  },
  "atlas": {
    "record_id": "str:sr2ndsbo6.p21n.300k.orayech2015",
    "status": "published",
    "evidence": [
      {
        "doc": "doc:thesis-04",
        "md_line": 1785,
        "table": "8.2",
        "status": "thesis-only",
        "cell": {
          "col": "Sr2NdSbO6"
        }
      },
      {
        "doc": "doc:10.1016-j.poly.2016.09.066",
        "md_line": 126,
        "status": "published",
        "table": "2",
        "cell": {
          "col": "Sr2NdSbO6"
        }
      }
    ],
    "atlas_schema_version": "0.1",
    "refinement": {
      "record_id": "ref:sr2ndsbo6.p21n.300k.orayech2015.all-modes",
      "status": "published",
      "evidence": [
        {
          "doc": "doc:thesis-04",
          "md_line": 1785,
          "table": "8.2",
          "status": "thesis-only",
          "cell": {
            "col": "Sr2NdSbO6"
          }
        },
        {
          "doc": "doc:10.1016-j.poly.2016.09.066",
          "md_line": 126,
          "status": "published",
          "table": "2",
          "cell": {
            "col": "Sr2NdSbO6"
          }
        }
      ],
      "atlas_schema_version": "0.1"
    }
  }
}

id str:sr2ndsbo6.p21n.300k.orayech2015 · 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	5.8818	0.0001	Å
b	b	5.9595	0.0001	Å
c	c	8.3645	0.0001	Å
alpha	\alpha	90	0	°	not reported
beta	\beta	90.28	0.01	°
gamma	\gamma	90	0	°	not reported

Cell volume

quantity	symbol	value	u (standard)	unit
V	V	293.19	0.01	Å³

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

quantity	symbol	value	u (standard)	unit
x	x	0.0000	0		not reported
y	y	0.5382	0.0002
z	z	0.2500	0		not reported
B_iso	B_{\mathrm{iso}}	0.79	0.03	Å²

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

quantity	symbol	value	u (standard)	unit
x	x	-0.7123	0.0003
y	y	0.2066	0.0001
z	z	-0.0414	0.0001
B_iso	B_{\mathrm{iso}}	1.10	0.02	Å²

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

quantity	symbol	value	u (standard)	unit
x	x	-0.4171	0.0002
y	y	0.5152	0.0002
z	z	-0.2528	0		not reported
B_iso	B_{\mathrm{iso}}	1.10	0.02	Å²

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

quantity	symbol	value	u (standard)	unit
x	x	-0.2066	0.0003
y	y	0.2876	0.0003
z	z	0.0414	0.0002
B_iso	B_{\mathrm{iso}}	1.10	0.02	Å²

Atom Sb (Sb, Wyckoff 2a) · 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	0		not reported
B_iso	B_{\mathrm{iso}}	0.30	0.02	Å²

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

quantity	symbol	value	u (standard)	unit
x	x	0.5	0		not reported
y	y	0.5	0		not reported
z	z	0	0		not reported
B_iso	B_{\mathrm{iso}}	0.26	0.01	Å²

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

R factors not reported in Table 8.2 / article Table 2.

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:sr2ndsbo6.orayech2015.sxrpd.rt · SXRPD pattern of mat:sr2ndsbo6 at 300 K on BM25 (SpLine, Spanish CRG) branch A, Debye–Scherrer powder diffractometer (European Synchrotron Radiation Facility, Grenoble)

id dat:sr2ndsbo6.orayech2015.sxrpd.rt · correct true · measurands diffraction pattern

Results

Empty (no results attached yet).

Source

BM25 (SpLine, Spanish CRG) branch A, Debye–Scherrer 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:sr2ndsbo6.p21n.300k.orayech2015 · status published

doc doc:thesis-04 · md_line 1785 · table 8.2 · status thesis-only · cell {‘col’: ‘Sr2NdSbO6’}
doc doc:10.1016-j.poly.2016.09.066 · md_line 126 · status published · table 2 · cell {‘col’: ‘Sr2NdSbO6’}