perovskite atlas Structures, modes and phase transitions · Josu M. Igartua · UPV/EHU

Reported geometry of Sr2CoTeO6 at 300 K

Reported geometry of Sr2CoTeO6 at 300 K

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9 keys }
  "id""fnd:sr2coteo6.p21n.300k.orayech2015.geometry"
  "changelog" 1 items ],
     3 keys }
      "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 Sr2CoTeO6 at 300 K"
  "correct"true
  "state" 1 items ],
     3 keys }
      "name""temperature"
      "description""conditions of the refined structure"
      "quantity_value" 9 keys }
        "id""str:sr2coteo6.p21n.300k.orayech2015#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" 4 items ],
     9 keys },
      "id""fnd:sr2coteo6.p21n.300k.orayech2015.geometry#bonds"
      "name""Bond lengths"
      "description"""
      "quantities""Co/Mg-O1(×2)""Co/Mg-O2(×2)""Co/Mg-O3(×2)""Te-O1(×2)""Te-O2(×2)""Te-O3(×2)"
      "symbols""$d(Co/Mg-O1(×2))$""$d(Co/Mg-O2(×2))$""$d(Co/Mg-O3(×2))$""$d(Te-O1(×2))$""$d(Te-O2(×2))$""$d(Te-O3(×2))$"
      "units""Å""Å""Å""Å""Å""Å"
      "values" 6 items ],
        2.069
        2.083
        2.077
        1.932
        1.92
        1.927
      
      "standard_uncertainties" 6 items ],
        0.003
        0.001
        0.003
        0.003
        0.001
        0.003
      
      "atlas" 2 keys }
        "uncertainty_reported"truetruetruetruetruetrue
        "reported_as""2.069(3)""2.083(1)""2.077(3)""1.932(3)""1.920(1)""1.927(3)"
      
    
     9 keys },
      "id""fnd:sr2coteo6.p21n.300k.orayech2015.geometry#angles"
      "name""Bond angles"
      "description"""
      "quantities""O1-Co/Mg-O2""O1-Co/Mg-O3""O2-Co/Mg-O3""O1-Te-O2""O1-Te-O3""O2-Te-O3""Co/Mg-O1-Te""Co/Mg-O2-Te""Co/Mg-O3-Te"
      "symbols""$\\angle(O1-Co/Mg-O2)$""$\\angle(O1-Co/Mg-O3)$""$\\angle(O2-Co/Mg-O3)$""$\\angle(O1-Te-O2)$""$\\angle(O1-Te-O3)$""$\\angle(O2-Te-O3)$""$\\angle(Co/Mg-O1-Te)$""$\\angle(Co/Mg-O2-Te)$""$\\angle(Co/Mg-O3-Te)$"
      "units""°""°""°""°""°""°""°""°""°"
      "values" 9 items ],
        89.9
        89.5
        89.8
        89.4
        88.7
        89.5
        166.8
        163.8
        167.7
      
      "standard_uncertainties" 9 items ],
        0.4
        0.30000000000000004
        0.30000000000000004
        0.4
        0.30000000000000004
        0.4
        0.2
        0.2
        0.2
      
      "atlas" 2 keys }
        "uncertainty_reported"truetruetruetruetruetruetruetruetrue
        "reported_as""89.9(4)""89.5(3)""89.8(3)""89.4(4)""88.7(3)""89.5(4)""166.8(2)""163.8(2)""167.7(2)"
      
    
     9 keys },
      "id""fnd:sr2coteo6.p21n.300k.orayech2015.geometry#octahedron:Co/MgO6"
      "name""Octahedron Co/MgO6"
      "description"""
      "quantities""average_bond""predicted_bond"
      "symbols""$average_bond$""$predicted_bond$"
      "units""Å""Å"
      "values" 2 items ],
        2.076
        2.0985
      
      "standard_uncertainties" 2 items ],
        0.001
        0.0
      
      "atlas" 2 keys }
        "uncertainty_reported"truefalse
        "reported_as""2.076(1)""2.0985"
      
    
     9 keys }
      "id""fnd:sr2coteo6.p21n.300k.orayech2015.geometry#octahedron:TeO6"
      "name""Octahedron TeO6"
      "description"""
      "quantities""average_bond""predicted_bond"
      "symbols""$average_bond$""$predicted_bond$"
      "units""Å""Å"
      "values" 2 items ],
        1.926
        1.917
      
      "standard_uncertainties" 2 items ],
        0.001
        0.0
      
      "atlas" 2 keys }
        "uncertainty_reported"truefalse
        "reported_as""1.926(1)""1.9170"
      
    
  
  "measurands""bond lengths""bond angles""bond-valence sums"
  "source" 6 keys },
    "id""fnd:sr2coteo6.p21n.300k.orayech2015.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" 1 items ]
       9 keys }
        "id""str:sr2coteo6.p21n.300k.orayech2015"
        "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 Sr2CoTeO6 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:sr2coteo6.p21n.300k.orayech2015#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:sr2coteo6.p21n.300k.orayech2015#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 ],
              5.6434
              5.6091
              7.9271
              90.0
              89.95
              90.0
            
            "standard_uncertainties" 6 items ],
              0.0001
              0.0001
              0.0002
              0.0
              0.004
              0.0
            
            "atlas" 2 keys }
              "uncertainty_reported"truetruetruefalsetruefalse
              "reported_as""5.6434(1)""5.6091(1)""7.9271(2)""90""89.950(4)""90"
            
          
           9 keys },
            "id""str:sr2coteo6.p21n.300k.orayech2015#volume"
            "name""Cell volume"
            "description"""
            "quantities""V"
            "symbols""$V$"
            "units""Å^3"
            "values" 1 items ],
              250.92
            
            "standard_uncertainties" 1 items ],
              0.01
            
            "atlas" 2 keys }
              "uncertainty_reported"true
              "reported_as""250.92(1)"
            
          
           9 keys },
            "id""str:sr2coteo6.p21n.300k.orayech2015#atom:Sr"
            "name""Atom Sr (Sr, 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 ],
              -0.0003
              0.5003
              0.2492
              1.02
            
            "standard_uncertainties" 4 items ],
              0.0004
              0.0001
              0.0007
              0.03
            
            "atlas" 2 keys }
              "uncertainty_reported"truetruetruetrue
              "reported_as""-0.0003(4)""0.5003(1)""0.2492(7)""1.02(3)"
            
          
           9 keys },
            "id""str:sr2coteo6.p21n.300k.orayech2015#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 ],
              -0.746
              0.2285
              -0.0238
              1.06
            
            "standard_uncertainties" 4 items ],
              0.0007
              0.0007
              0.0001
              0.01
            
            "atlas" 2 keys }
              "uncertainty_reported"truetruetruetrue
              "reported_as""-0.7460(7)""0.2285(7)""-0.0238(1)""1.06(1)"
            
          
           9 keys },
            "id""str:sr2coteo6.p21n.300k.orayech2015#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 ],
              -0.4503
              0.5008
              -0.2604
              1.06
            
            "standard_uncertainties" 4 items ],
              0.00030000000000000003
              0.0001
              0.0005
              0.01
            
            "atlas" 2 keys }
              "uncertainty_reported"truetruetruetrue
              "reported_as""-0.4503(3)""0.5008(1)""-0.2604(5)""1.06(1)"
            
          
           9 keys },
            "id""str:sr2coteo6.p21n.300k.orayech2015#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 ],
              -0.2294
              0.2518
              0.0267
              1.06
            
            "standard_uncertainties" 4 items ],
              0.0007
              0.0007
              0.0001
              0.01
            
            "atlas" 2 keys }
              "uncertainty_reported"truetruetruetrue
              "reported_as""-0.2294(7)""0.2518(7)""0.0267(1)""1.06(1)"
            
          
           9 keys },
            "id""str:sr2coteo6.p21n.300k.orayech2015#atom:Te"
            "name""Atom Te (Te, Wyckoff 2a)"
            "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 ],
              0.0
              0.0
              0.0
              0.76
            
            "standard_uncertainties" 4 items ],
              0.0
              0.0
              0.0
              0.02
            
            "atlas" 2 keys }
              "uncertainty_reported"falsefalsefalsetrue
              "reported_as""0""0""0""0.76(2)"
            
          
           9 keys },
            "id""str:sr2coteo6.p21n.300k.orayech2015#atom:Co"
            "name""Atom Co (Co, 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" 4 items ],
              0.0
              0.0
              0.5
              0.76
            
            "standard_uncertainties" 4 items ],
              0.0
              0.0
              0.0
              0.02
            
            "atlas" 2 keys }
              "uncertainty_reported"falsefalsefalsetrue
              "reported_as""0""0""0.5""0.76(2)"
            
          
           9 keys }
            "id""str:sr2coteo6.p21n.300k.orayech2015#reliability"
            "name""Rietveld reliability factors"
            "description""As reported; no uncertainties"
            "quantities""chi2"
            "symbols""$\\chi^2$"
            "units""1"
            "values" 1 items ],
              6.25
            
            "standard_uncertainties" 1 items ],
              0.0
            
            "atlas" 2 keys }
              "uncertainty_reported"false
              "reported_as""6.25"
            
          
        
        "measurands""unit cell""atomic coordinates""displacement parameters"
        "source" 6 keys },
          "id""ref:sr2coteo6.p21n.300k.orayech2015.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:sr2coteo6.p21n.300k.orayech2015#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:sr2coteo6.orayech2015.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:sr2coteo6 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:sr2coteo6.orayech2015.npd.rt"
                "status""published"
                "evidence" 1 items ],
                   5 keys }
                    "doc""doc:thesis-04"
                    "md_line"2002
                    "table""9.3"
                    "status""thesis-only"
                    "cell" 1 keys }
                      "col""Sr2CoTeO6"
                    
                  
                
                "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:sr2coteo6.p21n.300k.orayech2015"
          "status""published"
          "evidence" 1 items ],
             5 keys }
              "doc""doc:thesis-04"
              "md_line"2002
              "table""9.3"
              "status""thesis-only"
              "cell" 1 keys }
                "col""Sr2CoTeO6"
              
            
          
          "atlas_schema_version""0.1"
          "refinement" 4 keys }
            "record_id""ref:sr2coteo6.p21n.300k.orayech2015.all-modes"
            "status""published"
            "evidence" 1 items ],
               5 keys }
                "doc""doc:thesis-04"
                "md_line"2002
                "table""9.3"
                "status""thesis-only"
                "cell" 1 keys }
                  "col""Sr2CoTeO6"
                
              
            
            "atlas_schema_version""0.1"
          
        
      
    
  
  "atlas" 4 keys }
    "record_id""fnd:sr2coteo6.p21n.300k.orayech2015.geometry"
    "status""published"
    "evidence" 1 items ],
       5 keys }
        "doc""doc:thesis-04"
        "md_line"2042
        "table""9.4"
        "status""thesis-only"
        "cell" 1 keys }
          "col""Sr2CoTeO6"
        
      
    
    "atlas_schema_version""0.1"
  

id fnd:sr2coteo6.p21n.300k.orayech2015.geometry · correct true · measurands bond lengths, bond angles, bond-valence sums

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

Bond lengths

quantity symbol value u (standard) unit
Co/Mg-O1(×2) d(Co/Mg-O1(×2)) 2.069 0.003 Å
Co/Mg-O2(×2) d(Co/Mg-O2(×2)) 2.083 0.001 Å
Co/Mg-O3(×2) d(Co/Mg-O3(×2)) 2.077 0.003 Å
Te-O1(×2) d(Te-O1(×2)) 1.932 0.003 Å
Te-O2(×2) d(Te-O2(×2)) 1.920 0.001 Å
Te-O3(×2) d(Te-O3(×2)) 1.927 0.003 Å

Bond angles

quantity symbol value u (standard) unit
O1-Co/Mg-O2 \angle(O1-Co/Mg-O2) 89.9 0.4 °
O1-Co/Mg-O3 \angle(O1-Co/Mg-O3) 89.5 0.3 °
O2-Co/Mg-O3 \angle(O2-Co/Mg-O3) 89.8 0.3 °
O1-Te-O2 \angle(O1-Te-O2) 89.4 0.4 °
O1-Te-O3 \angle(O1-Te-O3) 88.7 0.3 °
O2-Te-O3 \angle(O2-Te-O3) 89.5 0.4 °
Co/Mg-O1-Te \angle(Co/Mg-O1-Te) 166.8 0.2 °
Co/Mg-O2-Te \angle(Co/Mg-O2-Te) 163.8 0.2 °
Co/Mg-O3-Te \angle(Co/Mg-O3-Te) 167.7 0.2 °

Octahedron Co/MgO6

quantity symbol value u (standard) unit
average_bond average_bond 2.076 0.001 Å
predicted_bond predicted_bond 2.0985 0 Å not reported

Octahedron TeO6

quantity symbol value u (standard) unit
average_bond average_bond 1.926 0.001 Å
predicted_bond predicted_bond 1.9170 0 Å not reported

Source

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:sr2coteo6.p21n.300k.orayech2015 · Refined crystal structure of Sr2CoTeO6 at 300 K, P2_1/n · own page

id str:sr2coteo6.p21n.300k.orayech2015 · correct true · measurands unit cell, atomic coordinates, displacement parameters

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 5.6434 0.0001 Å
b b 5.6091 0.0001 Å
c c 7.9271 0.0002 Å
alpha \alpha 90 0 ° not reported
beta \beta 89.950 0.004 °
gamma \gamma 90 0 ° not reported

Cell volume

quantity symbol value u (standard) unit
V V 250.92 0.01 ų

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

quantity symbol value u (standard) unit
x x -0.0003 0.0004
y y 0.5003 0.0001
z z 0.2492 0.0007
B_iso B_{\mathrm{iso}} 1.02 0.03 Ų

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

quantity symbol value u (standard) unit
x x -0.7460 0.0007
y y 0.2285 0.0007
z z -0.0238 0.0001
B_iso B_{\mathrm{iso}} 1.06 0.01 Ų

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

quantity symbol value u (standard) unit
x x -0.4503 0.0003
y y 0.5008 0.0001
z z -0.2604 0.0005
B_iso B_{\mathrm{iso}} 1.06 0.01 Ų

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

quantity symbol value u (standard) unit
x x -0.2294 0.0007
y y 0.2518 0.0007
z z 0.0267 0.0001
B_iso B_{\mathrm{iso}} 1.06 0.01 Ų

Atom Te (Te, 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}} 0.76 0.02 Ų

Atom Co (Co, 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 0.5 0 not reported
B_iso B_{\mathrm{iso}} 0.76 0.02 Ų

Rietveld reliability factors · As reported; no uncertainties

quantity symbol value u (standard) unit
chi2 \chi^2 6.25 0 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:sr2coteo6.orayech2015.npd.rt · NPD pattern of mat:sr2coteo6 at 300 K on D2B high-resolution neutron powder diffractometer (Institut Laue-Langevin, Grenoble)

id dat:sr2coteo6.orayech2015.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.

Changelog

timestamp user description
2026-09-30T05:59:03+00:00 perovskite-atlas/fer_export.py Geometry. Generated from atlas records at git 98609f0.

Atlas extension

record fnd:sr2coteo6.p21n.300k.orayech2015.geometry · status published