{
"id": "fnd:srprmgruo6.p21n.300k.iturbe2012.geometry",
"changelog": [
{
"timestamp": "2026-09-30T05:59:03+00:00",
"user": "perovskite-atlas/fer_export.py",
"description": "Geometry. Generated from atlas records at git 98609f0."
}
],
"description": "Reported geometry of SrPrMgRuO6 at 300 K",
"correct": true,
"state": [
{
"name": "temperature",
"description": "conditions of the refined structure",
"quantity_value": {
"id": "str:srprmgruo6.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": "fnd:srprmgruo6.p21n.300k.iturbe2012.geometry#bonds",
"name": "Bond lengths",
"description": "",
"quantities": [
"Sr/Pr-O1",
"Sr/Pr-O1 #2",
"Sr/Pr-O1 #3",
"Sr/Pr-O1 #4",
"Sr/Pr-O2",
"Sr/Pr-O2 #2",
"Sr/Pr-O2 #3",
"Sr/Pr-O2 #4",
"Sr/Pr-O3",
"Sr/Pr-O3 #2",
"Sr/Pr-O3 #3",
"Sr/Pr-O3 #4",
"M-O1(×2)",
"M-O2(×2)",
"M-O3(×2)",
"Ru-O1(×2)",
"Ru-O2(×2)",
"Ru-O3(×2)"
],
"symbols": [
"$d(Sr/Pr-O1)$",
"$d(Sr/Pr-O1 #2)$",
"$d(Sr/Pr-O1 #3)$",
"$d(Sr/Pr-O1 #4)$",
"$d(Sr/Pr-O2)$",
"$d(Sr/Pr-O2 #2)$",
"$d(Sr/Pr-O2 #3)$",
"$d(Sr/Pr-O2 #4)$",
"$d(Sr/Pr-O3)$",
"$d(Sr/Pr-O3 #2)$",
"$d(Sr/Pr-O3 #3)$",
"$d(Sr/Pr-O3 #4)$",
"$d(M-O1(×2))$",
"$d(M-O2(×2))$",
"$d(M-O3(×2))$",
"$d(Ru-O1(×2))$",
"$d(Ru-O2(×2))$",
"$d(Ru-O3(×2))$"
],
"units": [
"Å",
"Å",
"Å",
"Å",
"Å",
"Å",
"Å",
"Å",
"Å",
"Å",
"Å",
"Å",
"Å",
"Å",
"Å",
"Å",
"Å",
"Å"
],
"values": [
[
2.49
],
[
2.67
],
[
2.79
],
[
3.2
],
[
2.43
],
[
2.74
],
[
2.74
],
[
3.26
],
[
2.48
],
[
2.63
],
[
2.98
],
[
3.1
],
[
2.019
],
[
2.041
],
[
2.0
],
[
1.965
],
[
1.971
],
[
1.99
]
],
"standard_uncertainties": [
[
0.01
],
[
0.01
],
[
0.01
],
[
0.01
],
[
0.01
],
[
0.01
],
[
0.01
],
[
0.01
],
[
0.01
],
[
0.01
],
[
0.01
],
[
0.01
],
[
0.007
],
[
0.007
],
[
0.01
],
[
0.007
],
[
0.007
],
[
0.01
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
true,
true,
true,
true,
true,
true,
true,
true,
true,
true,
true,
true,
true,
true,
true,
true
],
"reported_as": [
"2.49(1)",
"2.67(1)",
"2.79(1)",
"3.20(1)",
"2.43(1)",
"2.74(1)",
"2.74(1)",
"3.26(1)",
"2.48(1)",
"2.63(1)",
"2.98(1)",
"3.10(1)",
"2.019(7)",
"2.041(7)",
"2.00(1)",
"1.965(7)",
"1.971(7)",
"1.99(1)"
]
}
},
{
"id": "fnd:srprmgruo6.p21n.300k.iturbe2012.geometry#angles",
"name": "Bond angles",
"description": "",
"quantities": [
"O1-M-O2",
"O1-M-O3",
"O2-M-O3",
"mean O-M-O",
"O1-Ru-O2",
"O1-Ru-O3",
"O2-Ru-O3",
"mean O-Ru-O",
"M-O1-Ru",
"M-02-Ru",
"M-03-Ru",
"mean M-O-Ru"
],
"symbols": [
"$\\angle(O1-M-O2)$",
"$\\angle(O1-M-O3)$",
"$\\angle(O2-M-O3)$",
"$\\angle(mean O-M-O)$",
"$\\angle(O1-Ru-O2)$",
"$\\angle(O1-Ru-O3)$",
"$\\angle(O2-Ru-O3)$",
"$\\angle(mean O-Ru-O)$",
"$\\angle(M-O1-Ru)$",
"$\\angle(M-02-Ru)$",
"$\\angle(M-03-Ru)$",
"$\\angle(mean M-O-Ru)$"
],
"units": [
"°",
"°",
"°",
"°",
"°",
"°",
"°",
"°",
"°",
"°",
"°",
"°"
],
"values": [
[
93.9
],
[
90.3
],
[
89.7
],
[
91.3
],
[
87.9
],
[
89.7
],
[
90.4
],
[
89.3
],
[
161.1
],
[
156.7
],
[
159.2
],
[
159.0
]
],
"standard_uncertainties": [
[
0.2
],
[
0.2
],
[
0.2
],
[
0.2
],
[
0.2
],
[
0.2
],
[
0.2
],
[
0.2
],
[
0.30000000000000004
],
[
0.30000000000000004
],
[
0.1
],
[
0.2
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
true,
true,
true,
true,
true,
true,
true,
true,
true,
true
],
"reported_as": [
"93.9(2)",
"90.3(2)",
"89.7(2)",
"91.3(2)",
"87.9(2)",
"89.7(2)",
"90.4(2)",
"89.3(2)",
"161.1(3)",
"156.7(3)",
"159.2(1)",
"159.0(2)"
]
}
},
{
"id": "fnd:srprmgruo6.p21n.300k.iturbe2012.geometry#octahedron:MO6",
"name": "Octahedron MO6",
"description": "",
"quantities": [
"volume",
"average_bond",
"predicted_bond"
],
"symbols": [
"$volume$",
"$average_bond$",
"$predicted_bond$"
],
"units": [
"Å^3",
"Å",
"Å"
],
"values": [
[
10.97
],
[
2.02
],
[
2.0995
]
],
"standard_uncertainties": [
[
0.02
],
[
0.003
],
[
0.0
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
false
],
"reported_as": [
"10.97(2)",
"2.020(3)",
"2.0995"
]
}
},
{
"id": "fnd:srprmgruo6.p21n.300k.iturbe2012.geometry#octahedron:RuO6",
"name": "Octahedron RuO6",
"description": "",
"quantities": [
"volume",
"average_bond",
"predicted_bond"
],
"symbols": [
"$volume$",
"$average_bond$",
"$predicted_bond$"
],
"units": [
"Å^3",
"Å",
"Å"
],
"values": [
[
10.27
],
[
1.975
],
[
1.9675
]
],
"standard_uncertainties": [
[
0.01
],
[
0.003
],
[
0.0
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
false
],
"reported_as": [
"10.27(1)",
"1.975(3)",
"1.9675"
]
}
}
],
"measurands": [
"bond lengths",
"bond angles",
"bond-valence sums"
],
"source": {
"id": "fnd:srprmgruo6.p21n.300k.iturbe2012.geometry#derivation",
"name": "Geometry derived from the refined structure",
"description": "",
"model": "Interatomic distances, angles and bond-valence sums computed from the refined coordinates and cell (as reported in the source document)",
"influence_quantities": [],
"input_quantities": [
{
"id": "str:srprmgruo6.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 SrPrMgRuO6 at 300 K, P2_1/n",
"correct": true,
"state": [
{
"name": "temperature",
"description": "conditions of the refined structure",
"quantity_value": {
"id": "str:srprmgruo6.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:srprmgruo6.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": [
[
5.559
],
[
5.5559
],
[
7.8502
],
[
90.0
],
[
89.954
],
[
90.0
]
],
"standard_uncertainties": [
[
0.0001
],
[
0.0001
],
[
0.0001
],
[
0.0
],
[
0.004
],
[
0.0
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
true,
false,
true,
false
],
"reported_as": [
"5.5590(1)",
"5.5559(1)",
"7.8502(1)",
"90",
"89.954(4)",
"90"
]
}
},
{
"id": "str:srprmgruo6.p21n.300k.iturbe2012#volume",
"name": "Cell volume",
"description": "",
"quantities": [
"V"
],
"symbols": [
"$V$"
],
"units": [
"Å^3"
],
"values": [
[
242.454
]
],
"standard_uncertainties": [
[
0.009000000000000001
]
],
"atlas": {
"uncertainty_reported": [
true
],
"reported_as": [
"242.454(9)"
]
}
},
{
"id": "str:srprmgruo6.p21n.300k.iturbe2012#atom:Sr/Pr",
"name": "Atom Sr/Pr (Sr, Wyckoff 4e)",
"description": "Fractional coordinates and isotropic displacement; occupancy 0.5/0.5 (Sr/Pr)",
"quantities": [
"x",
"y",
"z",
"B_iso"
],
"symbols": [
"$x$",
"$y$",
"$z$",
"$B_{\\mathrm{iso}}$"
],
"units": [
"1",
"1",
"1",
"Å^2"
],
"values": [
[
-0.008
],
[
0.476
],
[
0.748
],
[
0.63
]
],
"standard_uncertainties": [
[
0.001
],
[
0.0005
],
[
0.002
],
[
0.03
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
true,
true
],
"reported_as": [
"-0.008(1)",
"0.4760(5)",
"0.748(2)",
"0.63(3)"
]
}
},
{
"id": "str:srprmgruo6.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": [
[
-0.273
],
[
0.22
],
[
-0.033
],
[
0.7
]
],
"standard_uncertainties": [
[
0.001
],
[
0.001
],
[
0.001
],
[
0.02
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
true,
true
],
"reported_as": [
"-0.273(1)",
"0.220(1)",
"-0.033(1)",
"0.70(2)"
]
}
},
{
"id": "str:srprmgruo6.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": [
[
-0.794
],
[
0.285
],
[
0.033
],
[
0.7
]
],
"standard_uncertainties": [
[
0.001
],
[
0.001
],
[
0.001
],
[
0.02
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
true,
true
],
"reported_as": [
"-0.794(1)",
"0.285(1)",
"0.033(1)",
"0.70(2)"
]
}
},
{
"id": "str:srprmgruo6.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": [
[
0.0642
],
[
0.0083
],
[
0.751
],
[
0.7
]
],
"standard_uncertainties": [
[
0.0007
],
[
0.0007
],
[
0.001
],
[
0.02
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
true,
true
],
"reported_as": [
"0.0642(7)",
"0.0083(7)",
"0.751(1)",
"0.70(2)"
]
}
},
{
"id": "str:srprmgruo6.p21n.300k.iturbe2012#atom:Mg",
"name": "Atom Mg (Mg, Wyckoff 2b)",
"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
],
[
0.0
],
[
0.04
]
],
"standard_uncertainties": [
[
0.0
],
[
0.0
],
[
0.0
],
[
0.02
]
],
"atlas": {
"uncertainty_reported": [
false,
false,
false,
true
],
"reported_as": [
"0",
"0",
"0",
"0.04(2)"
]
}
},
{
"id": "str:srprmgruo6.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": [
[
3.07
],
[
4.66
],
[
3.89
],
[
3.6
],
[
1.43
]
],
"standard_uncertainties": [
[
0.0
],
[
0.0
],
[
0.0
],
[
0.0
],
[
0.0
]
],
"atlas": {
"uncertainty_reported": [
false,
false,
false,
false,
false
],
"reported_as": [
"3.07",
"4.66",
"3.89",
"3.6",
"1.43"
]
}
}
],
"measurands": [
"unit cell",
"atomic coordinates",
"displacement parameters"
],
"source": {
"id": "ref:srprmgruo6.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:srprmgruo6.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:srprmgruo6.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:srprmgruo6 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:srprmgruo6.iturbe2012.npd.rt",
"status": "published",
"evidence": [
{
"doc": "doc:thesis-03",
"md_line": 1223,
"table": "6.1",
"status": "thesis-only",
"cell": {
"col": "SrPrMgRuO6"
}
}
],
"atlas_schema_version": "0.1",
"note": "raw pattern not yet attached; results are empty by design until data rescue"
}
}
]
},
"atlas": {
"record_id": "str:srprmgruo6.p21n.300k.iturbe2012",
"status": "published",
"evidence": [
{
"doc": "doc:thesis-03",
"md_line": 1223,
"table": "6.1",
"status": "thesis-only",
"cell": {
"col": "SrPrMgRuO6"
}
}
],
"atlas_schema_version": "0.1",
"refinement": {
"record_id": "ref:srprmgruo6.p21n.300k.iturbe2012.all-modes",
"status": "published",
"evidence": [
{
"doc": "doc:thesis-03",
"md_line": 1223,
"table": "6.1",
"status": "thesis-only",
"cell": {
"col": "SrPrMgRuO6"
}
}
],
"atlas_schema_version": "0.1"
}
}
}
]
},
"atlas": {
"record_id": "fnd:srprmgruo6.p21n.300k.iturbe2012.geometry",
"status": "published",
"evidence": [
{
"doc": "doc:thesis-03",
"md_line": 1267,
"table": "6.2",
"status": "thesis-only",
"cell": {
"col": "Mg"
}
}
],
"atlas_schema_version": "0.1"
}
}Temperature · Temperature of the measurement as reported (uncertainty not reported)
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| Temperature | T | 300 | 0 | K | not reported |
Bond lengths
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| Sr/Pr-O1 | d(Sr/Pr-O1) | 2.49 | 0.01 | Å | |
| Sr/Pr-O1 #2 | d(Sr/Pr-O1 #2) | 2.67 | 0.01 | Å | |
| Sr/Pr-O1 #3 | d(Sr/Pr-O1 #3) | 2.79 | 0.01 | Å | |
| Sr/Pr-O1 #4 | d(Sr/Pr-O1 #4) | 3.20 | 0.01 | Å | |
| Sr/Pr-O2 | d(Sr/Pr-O2) | 2.43 | 0.01 | Å | |
| Sr/Pr-O2 #2 | d(Sr/Pr-O2 #2) | 2.74 | 0.01 | Å | |
| Sr/Pr-O2 #3 | d(Sr/Pr-O2 #3) | 2.74 | 0.01 | Å | |
| Sr/Pr-O2 #4 | d(Sr/Pr-O2 #4) | 3.26 | 0.01 | Å | |
| Sr/Pr-O3 | d(Sr/Pr-O3) | 2.48 | 0.01 | Å | |
| Sr/Pr-O3 #2 | d(Sr/Pr-O3 #2) | 2.63 | 0.01 | Å | |
| Sr/Pr-O3 #3 | d(Sr/Pr-O3 #3) | 2.98 | 0.01 | Å | |
| Sr/Pr-O3 #4 | d(Sr/Pr-O3 #4) | 3.10 | 0.01 | Å | |
| M-O1(×2) | d(M-O1(×2)) | 2.019 | 0.007 | Å | |
| M-O2(×2) | d(M-O2(×2)) | 2.041 | 0.007 | Å | |
| M-O3(×2) | d(M-O3(×2)) | 2.00 | 0.01 | Å | |
| Ru-O1(×2) | d(Ru-O1(×2)) | 1.965 | 0.007 | Å | |
| Ru-O2(×2) | d(Ru-O2(×2)) | 1.971 | 0.007 | Å | |
| Ru-O3(×2) | d(Ru-O3(×2)) | 1.99 | 0.01 | Å |
Bond angles
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| O1-M-O2 | \angle(O1-M-O2) | 93.9 | 0.2 | ° | |
| O1-M-O3 | \angle(O1-M-O3) | 90.3 | 0.2 | ° | |
| O2-M-O3 | \angle(O2-M-O3) | 89.7 | 0.2 | ° | |
| mean O-M-O | \angle(mean O-M-O) | 91.3 | 0.2 | ° | |
| O1-Ru-O2 | \angle(O1-Ru-O2) | 87.9 | 0.2 | ° | |
| O1-Ru-O3 | \angle(O1-Ru-O3) | 89.7 | 0.2 | ° | |
| O2-Ru-O3 | \angle(O2-Ru-O3) | 90.4 | 0.2 | ° | |
| mean O-Ru-O | \angle(mean O-Ru-O) | 89.3 | 0.2 | ° | |
| M-O1-Ru | \angle(M-O1-Ru) | 161.1 | 0.3 | ° | |
| M-02-Ru | \angle(M-02-Ru) | 156.7 | 0.3 | ° | |
| M-03-Ru | \angle(M-03-Ru) | 159.2 | 0.1 | ° | |
| mean M-O-Ru | \angle(mean M-O-Ru) | 159.0 | 0.2 | ° |
Octahedron MO6
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| volume | volume | 10.97 | 0.02 | ų | |
| average_bond | average_bond | 2.020 | 0.003 | Å | |
| predicted_bond | predicted_bond | 2.0995 | 0 | Å | not reported |
Octahedron RuO6
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| volume | volume | 10.27 | 0.01 | ų | |
| average_bond | average_bond | 1.975 | 0.003 | Å | |
| predicted_bond | predicted_bond | 1.9675 | 0 | Å | not reported |
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:srprmgruo6.p21n.300k.iturbe2012 · Refined crystal structure of SrPrMgRuO6 at 300 K, P2_1/n · own page
Temperature · Temperature of the measurement as reported (uncertainty not reported)
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| Temperature | T | 300 | 0 | K | not reported |
Unit cell · Cell parameters, space group P2_1/n (No. 14)
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| a | a | 5.5590 | 0.0001 | Å | |
| b | b | 5.5559 | 0.0001 | Å | |
| c | c | 7.8502 | 0.0001 | Å | |
| alpha | \alpha | 90 | 0 | ° | not reported |
| beta | \beta | 89.954 | 0.004 | ° | |
| gamma | \gamma | 90 | 0 | ° | not reported |
Cell volume
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| V | V | 242.454 | 0.009 | ų |
Atom Sr/Pr (Sr, Wyckoff 4e) · Fractional coordinates and isotropic displacement; occupancy 0.5/0.5 (Sr/Pr)
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| x | x | -0.008 | 0.001 | ||
| y | y | 0.4760 | 0.0005 | ||
| z | z | 0.748 | 0.002 | ||
| B_iso | B_{\mathrm{iso}} | 0.63 | 0.03 | Ų |
Atom O1 (O, Wyckoff 4e) · Fractional coordinates and isotropic displacement; occupancy 1
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| x | x | -0.273 | 0.001 | ||
| y | y | 0.220 | 0.001 | ||
| z | z | -0.033 | 0.001 | ||
| B_iso | B_{\mathrm{iso}} | 0.70 | 0.02 | Ų |
Atom O2 (O, Wyckoff 4e) · Fractional coordinates and isotropic displacement; occupancy 1
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| x | x | -0.794 | 0.001 | ||
| y | y | 0.285 | 0.001 | ||
| z | z | 0.033 | 0.001 | ||
| B_iso | B_{\mathrm{iso}} | 0.70 | 0.02 | Ų |
Atom O3 (O, Wyckoff 4e) · Fractional coordinates and isotropic displacement; occupancy 1
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| x | x | 0.0642 | 0.0007 | ||
| y | y | 0.0083 | 0.0007 | ||
| z | z | 0.751 | 0.001 | ||
| B_iso | B_{\mathrm{iso}} | 0.70 | 0.02 | Ų |
Atom Mg (Mg, Wyckoff 2b) · 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}} | 0.04 | 0.02 | Ų |
Rietveld reliability factors · As reported; no uncertainties
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| r_p | R_p | 3.07 | 0 | % | not reported |
| r_wp | R_{wp} | 4.66 | 0 | % | not reported |
| r_exp | R_{exp} | 3.89 | 0 | % | not reported |
| r_bragg | R_{Bragg} | 3.6 | 0 | % | not reported |
| chi2 | \chi^2 | 1.43 | 0 | not reported |
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:srprmgruo6.iturbe2012.npd.rt · NPD pattern of mat:srprmgruo6 at 300 K on D2B high-resolution neutron powder diffractometer (Institut Laue-Langevin, Grenoble)
Empty (no results attached yet).
D2B high-resolution neutron powder diffractometer · model: powder diffraction
| timestamp | user | description |
|---|---|---|
| 2026-09-30T05:59:03+00:00 | perovskite-atlas/fer_export.py | Dataset stub. Generated from atlas records at git 98609f0. |
| timestamp | user | description |
|---|---|---|
| 2026-09-30T05:59:03+00:00 | perovskite-atlas/fer_export.py | Refined structure. Generated from atlas records at git 98609f0. |
| timestamp | user | description |
|---|---|---|
| 2026-09-30T05:59:03+00:00 | perovskite-atlas/fer_export.py | Geometry. Generated from atlas records at git 98609f0. |
record fnd:srprmgruo6.p21n.300k.iturbe2012.geometry · status published