{
"id": "fnd:srndmgruo6.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 SrNdMgRuO6 at 300 K",
"correct": true,
"state": [
{
"name": "temperature",
"description": "conditions of the refined structure",
"quantity_value": {
"id": "str:srndmgruo6.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:srndmgruo6.p21n.300k.iturbe2012.geometry#bonds",
"name": "Bond lengths",
"description": "",
"quantities": [
"M-O1(×2)",
"M-O2(×2)",
"M-O3(×2)",
"Ru-O1(×2)",
"Ru-O2(×2)",
"Ru-O3(×2)"
],
"symbols": [
"$d(M-O1(×2))$",
"$d(M-O2(×2))$",
"$d(M-O3(×2))$",
"$d(Ru-O1(×2))$",
"$d(Ru-O2(×2))$",
"$d(Ru-O3(×2))$"
],
"units": [
"Å",
"Å",
"Å",
"Å",
"Å",
"Å"
],
"values": [
[
2.044
],
[
1.989
],
[
2.033
],
[
1.977
],
[
1.981
],
[
1.967
]
],
"standard_uncertainties": [
[
0.006
],
[
0.006
],
[
0.009000000000000001
],
[
0.006
],
[
0.006
],
[
0.009000000000000001
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
true,
true,
true,
true
],
"reported_as": [
"2.044(6)",
"1.989(6)",
"2.033(9)",
"1.977(6)",
"1.981(6)",
"1.967(9)"
]
}
},
{
"id": "fnd:srndmgruo6.p21n.300k.iturbe2012.geometry#angles",
"name": "Bond angles",
"description": "",
"quantities": [
"O1-M-O2",
"O1-M-O3",
"O2-M-O3",
"O1-Ru-O2",
"O1-Ru-O3",
"O2-Ru-O3",
"M-O1-Ru",
"M-O2-Ru",
"M-O3-Ru"
],
"symbols": [
"$\\angle(O1-M-O2)$",
"$\\angle(O1-M-O3)$",
"$\\angle(O2-M-O3)$",
"$\\angle(O1-Ru-O2)$",
"$\\angle(O1-Ru-O3)$",
"$\\angle(O2-Ru-O3)$",
"$\\angle(M-O1-Ru)$",
"$\\angle(M-O2-Ru)$",
"$\\angle(M-O3-Ru)$"
],
"units": [
"°",
"°",
"°",
"°",
"°",
"°",
"°",
"°",
"°"
],
"values": [
[
87.6
],
[
90.7
],
[
91.2
],
[
94.5
],
[
90.0
],
[
88.0
],
[
154.7
],
[
162.5
],
[
156.8
]
],
"standard_uncertainties": [
[
0.2
],
[
0.2
],
[
0.2
],
[
0.2
],
[
0.2
],
[
0.2
],
[
0.2
],
[
0.2
],
[
0.1
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
true,
true,
true,
true,
true,
true,
true
],
"reported_as": [
"87.6(2)",
"90.7(2)",
"91.2(2)",
"94.5(2)",
"90.0(2)",
"88.0(2)",
"154.7(2)",
"162.5(2)",
"156.8(1)"
]
}
},
{
"id": "fnd:srndmgruo6.p21n.300k.iturbe2012.geometry#tilts",
"name": "Octahedral tilt angles",
"description": "",
"quantities": [
"ψ_[001]p",
"φ_[110]p"
],
"symbols": [
"ψ_[001]p",
"φ_[110]p"
],
"units": [
"°",
"°"
],
"values": [
[
9.4
],
[
11.8
]
],
"standard_uncertainties": [
[
0.1
],
[
0.2
]
],
"atlas": {
"uncertainty_reported": [
true,
true
],
"reported_as": [
"9.4(1)",
"11.8(2)"
]
}
},
{
"id": "fnd:srndmgruo6.p21n.300k.iturbe2012.geometry#bvs",
"name": "Bond-valence sums",
"description": "",
"quantities": [
"M",
"Ru"
],
"symbols": [
"$V(M)$",
"$V(Ru)$"
],
"units": [
"1",
"1"
],
"values": [
[
2.47
],
[
4.9
]
],
"standard_uncertainties": [
[
0.02
],
[
0.04
]
],
"atlas": {
"uncertainty_reported": [
true,
true
],
"reported_as": [
"2.47(2)",
"4.90(4)"
]
}
},
{
"id": "fnd:srndmgruo6.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": [
[
11.0
],
[
2.022
],
[
2.0995
]
],
"standard_uncertainties": [
[
0.01
],
[
0.003
],
[
0.0
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
false
],
"reported_as": [
"11.00(1)",
"2.022(3)",
"2.0995"
]
}
},
{
"id": "fnd:srndmgruo6.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": [
[
10.24
],
[
1.975
],
[
1.9675
]
],
"standard_uncertainties": [
[
0.01
],
[
0.003
],
[
0.0
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
false
],
"reported_as": [
"10.24(1)",
"1.975(3)",
"1.9675"
]
}
}
],
"measurands": [
"bond lengths",
"bond angles",
"bond-valence sums"
],
"source": {
"id": "fnd:srndmgruo6.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:srndmgruo6.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 SrNdMgRuO6 at 300 K, P2_1/n",
"correct": true,
"state": [
{
"name": "temperature",
"description": "conditions of the refined structure",
"quantity_value": {
"id": "str:srndmgruo6.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:srndmgruo6.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": [
[
5.5434
],
[
5.5537
],
[
7.8361
],
[
90.0
],
[
90.052
],
[
90.0
]
],
"standard_uncertainties": [
[
0.0002
],
[
0.0002
],
[
0.00030000000000000003
],
[
0.0
],
[
0.006
],
[
0.0
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
true,
false,
true,
false
],
"reported_as": [
"5.5434(2)",
"5.5537(2)",
"7.8361(3)",
"90",
"90.052(6)",
"90"
]
}
},
{
"id": "str:srndmgruo6.p21n.300k.iturbe2012#volume",
"name": "Cell volume",
"description": "",
"quantities": [
"V"
],
"symbols": [
"$V$"
],
"units": [
"Å^3"
],
"values": [
[
241.24
]
],
"standard_uncertainties": [
[
0.01
]
],
"atlas": {
"uncertainty_reported": [
true
],
"reported_as": [
"241.24(1)"
]
}
},
{
"id": "str:srndmgruo6.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": [
[
-0.0063
],
[
0.4729
],
[
0.75
],
[
0.31
]
],
"standard_uncertainties": [
[
0.0008
],
[
0.00030000000000000003
],
[
0.001
],
[
0.02
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
true,
true
],
"reported_as": [
"-0.0063(8)",
"0.4729(3)",
"0.750(1)",
"0.31(2)"
]
}
},
{
"id": "str:srndmgruo6.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": [
[
-0.287
],
[
0.205
],
[
-0.0386
],
[
0.65
]
],
"standard_uncertainties": [
[
0.001
],
[
0.001
],
[
0.0007
],
[
0.02
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
true,
true
],
"reported_as": [
"-0.287(1)",
"0.205(1)",
"-0.0386(7)",
"0.65(2)"
]
}
},
{
"id": "str:srndmgruo6.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": [
[
-0.776
],
[
0.275
],
[
0.0293
],
[
0.65
]
],
"standard_uncertainties": [
[
0.001
],
[
0.001
],
[
0.0007
],
[
0.02
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
true,
true
],
"reported_as": [
"-0.776(1)",
"0.275(1)",
"0.0293(7)",
"0.65(2)"
]
}
},
{
"id": "str:srndmgruo6.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": [
[
0.0721
],
[
0.009
],
[
0.754
],
[
0.65
]
],
"standard_uncertainties": [
[
0.0006000000000000001
],
[
0.0005
],
[
0.001
],
[
0.02
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
true,
true
],
"reported_as": [
"0.0721(6)",
"0.0090(5)",
"0.754(1)",
"0.65(2)"
]
}
},
{
"id": "str:srndmgruo6.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:srndmgruo6.p21n.300k.iturbe2012#atom:Mg",
"name": "Atom Mg (Mg, 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:srndmgruo6.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": [
[
4.48
],
[
5.74
],
[
2.51
],
[
8.32
],
[
5.23
]
],
"standard_uncertainties": [
[
0.0
],
[
0.0
],
[
0.0
],
[
0.0
],
[
0.0
]
],
"atlas": {
"uncertainty_reported": [
false,
false,
false,
false,
false
],
"reported_as": [
"4.48",
"5.74",
"2.51",
"8.32",
"5.23"
]
}
}
],
"measurands": [
"unit cell",
"atomic coordinates",
"displacement parameters"
],
"source": {
"id": "ref:srndmgruo6.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:srndmgruo6.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:srndmgruo6.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:srndmgruo6 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:srndmgruo6.iturbe2012.npd.rt",
"status": "published",
"evidence": [
{
"doc": "doc:thesis-03",
"md_line": 950,
"table": "5.1",
"status": "thesis-only",
"cell": {
"col": "SrNdMgRuO6"
}
}
],
"atlas_schema_version": "0.1",
"note": "raw pattern not yet attached; results are empty by design until data rescue"
}
}
]
},
"atlas": {
"record_id": "str:srndmgruo6.p21n.300k.iturbe2012",
"status": "published",
"evidence": [
{
"doc": "doc:thesis-03",
"md_line": 950,
"table": "5.1",
"status": "thesis-only",
"cell": {
"col": "SrNdMgRuO6"
}
}
],
"atlas_schema_version": "0.1",
"refinement": {
"record_id": "ref:srndmgruo6.p21n.300k.iturbe2012.all-modes",
"status": "published",
"evidence": [
{
"doc": "doc:thesis-03",
"md_line": 950,
"table": "5.1",
"status": "thesis-only",
"cell": {
"col": "SrNdMgRuO6"
}
}
],
"atlas_schema_version": "0.1"
}
}
}
]
},
"atlas": {
"record_id": "fnd:srndmgruo6.p21n.300k.iturbe2012.geometry",
"status": "published",
"evidence": [
{
"doc": "doc:thesis-03",
"md_line": 998,
"table": "5.2",
"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 | |
|---|---|---|---|---|---|
| M-O1(×2) | d(M-O1(×2)) | 2.044 | 0.006 | Å | |
| M-O2(×2) | d(M-O2(×2)) | 1.989 | 0.006 | Å | |
| M-O3(×2) | d(M-O3(×2)) | 2.033 | 0.009 | Å | |
| Ru-O1(×2) | d(Ru-O1(×2)) | 1.977 | 0.006 | Å | |
| Ru-O2(×2) | d(Ru-O2(×2)) | 1.981 | 0.006 | Å | |
| Ru-O3(×2) | d(Ru-O3(×2)) | 1.967 | 0.009 | Å |
Bond angles
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| O1-M-O2 | \angle(O1-M-O2) | 87.6 | 0.2 | ° | |
| O1-M-O3 | \angle(O1-M-O3) | 90.7 | 0.2 | ° | |
| O2-M-O3 | \angle(O2-M-O3) | 91.2 | 0.2 | ° | |
| O1-Ru-O2 | \angle(O1-Ru-O2) | 94.5 | 0.2 | ° | |
| O1-Ru-O3 | \angle(O1-Ru-O3) | 90.0 | 0.2 | ° | |
| O2-Ru-O3 | \angle(O2-Ru-O3) | 88.0 | 0.2 | ° | |
| M-O1-Ru | \angle(M-O1-Ru) | 154.7 | 0.2 | ° | |
| M-O2-Ru | \angle(M-O2-Ru) | 162.5 | 0.2 | ° | |
| M-O3-Ru | \angle(M-O3-Ru) | 156.8 | 0.1 | ° |
Octahedral tilt angles
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| ψ_[001]p | ψ_[001]p | 9.4 | 0.1 | ° | |
| φ_[110]p | φ_[110]p | 11.8 | 0.2 | ° |
Bond-valence sums
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| M | V(M) | 2.47 | 0.02 | ||
| Ru | V(Ru) | 4.90 | 0.04 |
Octahedron MO6
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| volume | volume | 11.00 | 0.01 | ų | |
| average_bond | average_bond | 2.022 | 0.003 | Å | |
| predicted_bond | predicted_bond | 2.0995 | 0 | Å | not reported |
Octahedron RuO6
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| volume | volume | 10.24 | 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:srndmgruo6.p21n.300k.iturbe2012 · Refined crystal structure of SrNdMgRuO6 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 | 5.5434 | 0.0002 | Å | |
| b | b | 5.5537 | 0.0002 | Å | |
| c | c | 7.8361 | 0.0003 | Å | |
| alpha | \alpha | 90 | 0 | ° | not reported |
| beta | \beta | 90.052 | 0.006 | ° | |
| gamma | \gamma | 90 | 0 | ° | not reported |
Cell volume
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| V | V | 241.24 | 0.01 | ų |
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 | -0.0063 | 0.0008 | ||
| y | y | 0.4729 | 0.0003 | ||
| z | z | 0.750 | 0.001 | ||
| B_iso | B_{\mathrm{iso}} | 0.31 | 0.02 | Ų |
Atom O1 (O, Wyckoff 4e) · Fractional coordinates and isotropic displacement; occupancy 1
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| x | x | -0.287 | 0.001 | ||
| y | y | 0.205 | 0.001 | ||
| z | z | -0.0386 | 0.0007 | ||
| B_iso | B_{\mathrm{iso}} | 0.65 | 0.02 | Ų |
Atom O2 (O, Wyckoff 4e) · Fractional coordinates and isotropic displacement; occupancy 1
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| x | x | -0.776 | 0.001 | ||
| y | y | 0.275 | 0.001 | ||
| z | z | 0.0293 | 0.0007 | ||
| B_iso | B_{\mathrm{iso}} | 0.65 | 0.02 | Ų |
Atom O3 (O, Wyckoff 4e) · Fractional coordinates and isotropic displacement; occupancy 1
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| x | x | 0.0721 | 0.0006 | ||
| y | y | 0.0090 | 0.0005 | ||
| z | z | 0.754 | 0.001 | ||
| B_iso | B_{\mathrm{iso}} | 0.65 | 0.02 | Ų |
Atom Ru (Ru, Wyckoff 2a) · Fractional coordinates and isotropic displacement; occupancy 1; B_iso fixed
| 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}} | 0.5 | 0 | Ų | not reported |
Atom Mg (Mg, Wyckoff 2b) · Fractional coordinates and isotropic displacement; occupancy 1; B_iso fixed
| 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}} | 0.5 | 0 | Ų | not reported |
Rietveld reliability factors · As reported; no uncertainties
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| r_p | R_p | 4.48 | 0 | % | not reported |
| r_wp | R_{wp} | 5.74 | 0 | % | not reported |
| r_exp | R_{exp} | 2.51 | 0 | % | not reported |
| r_bragg | R_{Bragg} | 8.32 | 0 | % | not reported |
| chi2 | \chi^2 | 5.23 | 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:srndmgruo6.iturbe2012.npd.rt · NPD pattern of mat:srndmgruo6 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:srndmgruo6.p21n.300k.iturbe2012.geometry · status published