Orientational order-disorder γ <-> β <-> α' <-> α phase transitions in Sr2B2O5 pyroborate and crystal structures of β and α phases
Authors:Volkov, Sergei; Dusek, Michal; Bubnova, Rimma; Krzhizhanovskaya, Maria; Ugolkov, Valery; Obozovad, Ekaterina; Filatov, Stanislav
Journal:Acta Crystallographica Section B 73 1056-1067 (2017)
DOI:https://doi.org/10.1107/S2052520617012689
B-IncStrDB ID: 13312EZvd8l Entry date: 2017-10-04 Last revision: 2024-01-02
I
Chemical data
Structural Formula Sum: B2 O5 Sr2 [ Help ]
Formula weight: 276.9 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Space group name (H-M): P 1 21/c 1 [ Help ]
Space group name (Hall): -P 2ycb [ Help ]
Space group nb.: 14 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x,y+1/2,-z+1/2 |
| 3 | -x,-y,-z |
| 4 | x,-y+1/2,z+1/2 |
a: 7.763(2) Å [ Help ]
b: 5.3386(10) Å [ Help ]
c: 11.875(2) Å [ Help ]
α: 90 ° [ Help ]
β: 92.64(2) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 491.62(18) Å3 [ Help ]
Z: 4 [ Help ]
Cell measurement temperature: 295 K [ Help ]
μ: 21.623 mm-1 [ Help ]
Refinement details
Total nb. of reflections: 1214 [ Help ]
Nb. of observed reflections: 1017 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0314 [ Help ]
wR(obs): 0.0330 [ Help ]
R(all): 0.0403 [ Help ]
wR(all): 0.0352 [ Help ]
S(all): 1.17 [ Help ]
S(obs): 1.20 [ Help ]
Nb. of reflections: 1214 [ Help ]
Nb. of parameters: 82 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Δ/σ(max): 0.0094 [ Help ]
Δ/σ(mean): 0.0014 [ Help ]
Δρ(max): 0.77 e_Å-3 [ Help ]
Δρ(min): -1.03 e_Å-3 [ Help ]
Extinction method: none [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sr1 | Sr | 0.62327(6) | 0.90996(8) | 0.34035(4) | Uani | 0.00756(15) | 4 | 1 | d | ? | ? | ? |
| Sr2 | Sr | 0.11787(6) | 0.95066(9) | 0.36761(4) | Uani | 0.00801(15) | 4 | 1 | d | ? | ? | ? |
| O1 | O | 0.6437(5) | 0.3478(7) | 0.6483(3) | Uani | 0.0116(11) | 4 | 1 | d | ? | ? | ? |
| O2 | O | 0.0987(5) | 0.4070(7) | 0.6692(3) | Uani | 0.0125(12) | 4 | 1 | d | ? | ? | ? |
| O3 | O | 0.3928(5) | 0.2876(7) | 0.8593(3) | Uani | 0.0125(12) | 4 | 1 | d | ? | ? | ? |
| O4 | O | 0.8542(4) | 0.2998(6) | 0.9285(3) | Uani | 0.0097(11) | 4 | 1 | d | ? | ? | ? |
| O5 | O | 0.7462(5) | 0.6012(6) | 0.4932(3) | Uani | 0.0137(12) | 4 | 1 | d | ? | ? | ? |
| B1 | B | 0.6599(8) | 0.5697(11) | 0.5953(5) | Uani | 0.0081(17) | 4 | 1 | d | ? | ? | ? |
| B2 | B | 0.1611(8) | 0.5489(11) | 0.5841(5) | Uani | 0.0089(17) | 4 | 1 | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Sr1 | Sr | 0.0070(3) | 0.0069(3) | 0.0088(3) | 0.00038(18) | 0.00040(18) | 0.00015(16) |
| Sr2 | Sr | 0.0072(3) | 0.0087(3) | 0.0083(3) | 0.00064(19) | 0.00160(18) | 0.00128(17) |
| O1 | O | 0.012(2) | 0.0101(19) | 0.013(2) | 0.0008(15) | 0.0034(15) | 0.0022(14) |
| O2 | O | 0.015(2) | 0.014(2) | 0.009(2) | -0.0023(16) | 0.0028(15) | 0.0013(14) |
| O3 | O | 0.014(2) | 0.009(2) | 0.015(2) | 0.0004(15) | 0.0054(15) | 0.0013(14) |
| O4 | O | 0.0094(19) | 0.0082(19) | 0.0116(19) | 0.0017(15) | 0.0004(14) | -0.0004(13) |
| O5 | O | 0.020(2) | 0.010(2) | 0.011(2) | 0.0050(16) | 0.0075(16) | 0.0025(14) |
| B1 | B | 0.007(3) | 0.011(3) | 0.006(3) | -0.001(2) | -0.001(2) | 0.002(2) |
| B2 | B | 0.005(3) | 0.013(3) | 0.009(3) | 0.000(2) | 0.000(2) | 0.000(2) |
II
Chemical data
Structural Formula Sum: B2 O5 Sr2 [ Help ]
Formula weight: 276.9 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: P21/c(α0γ)00 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1,x2+1/2,-x3+1/2,-x4 |
| 3 | -x1,-x2,-x3,-x4 |
| 4 | x1,-x2+1/2,x3+1/2,x4 |
a: 3.882(2) Å [ Help ]
b: 5.3386(10) Å [ Help ]
c: 11.875(2) Å [ Help ]
α: 90 ° [ Help ]
β: 92.64(2) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 245.81(14) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.500000 | 0.000000 | 0.000000 |
Z: 2 [ Help ]
Cell measurement temperature: 295 K [ Help ]
μ: 21.623 mm-1 [ Help ]
Refinement details
Total nb. of reflections: 1214 [ Help ]
Nb. of observed reflections: 1017 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0314 [ Help ]
wR(obs): 0.0331 [ Help ]
R(all): 0.0404 [ Help ]
wR(all): 0.0353 [ Help ]
S(all): 1.17 [ Help ]
S(obs): 1.20 [ Help ]
Nb. of reflections: 1214 [ Help ]
Nb. of parameters: 70 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Δ/σ(max): 0.0138 [ Help ]
Δ/σ(mean): 0.0007 [ Help ]
Δρ(max): 0.79 e_Å-3 [ Help ]
Δρ(min): -1.12 e_Å-3 [ Help ]
Extinction method: none [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sr | Sr | 1.24116(9) | 0.93026(6) | 0.35395(3) | Uani | 0.00779(12) | 4 | 1 | d | ? | ? | ? |
| O1 | O | 1.2466(7) | 0.3746(5) | 0.6577(2) | Uani | 0.0120(8) | 4 | 1 | d | ? | ? | ? |
| O2 | O | 0.7856(9) | 0.2875(7) | 0.8593(3) | Uani | 0.0125(12) | 4 | 0.5 | d | ? | ? | ? |
| O2' | O | 0.7084(9) | 0.2997(6) | 0.9285(3) | Uani | 0.0098(11) | 4 | 0.5 | d | ? | ? | ? |
| O3 | O | 0.4923(10) | 0.6013(6) | 0.4932(3) | Uani | 0.0137(12) | 4 | 0.5 | d | ? | ? | ? |
| B | B | 1.3213(11) | 0.5581(8) | 0.5890(4) | Uani | 0.0084(12) | 4 | 1 | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Sr | Sr | 0.00709(19) | 0.0078(2) | 0.0085(2) | 0.00051(13) | 0.00100(12) | 0.00071(11) |
| O1 | O | 0.0136(14) | 0.0117(14) | 0.0109(14) | -0.0009(11) | 0.0031(11) | 0.0018(10) |
| O2 | O | 0.014(2) | 0.009(2) | 0.015(2) | 0.0003(15) | 0.0054(15) | 0.0014(14) |
| O2' | O | 0.0094(19) | 0.0085(19) | 0.0115(19) | 0.0016(15) | 0.0004(14) | -0.0003(13) |
| O3 | O | 0.020(2) | 0.010(2) | 0.011(2) | 0.0050(16) | 0.0076(16) | 0.0024(14) |
| B | B | 0.006(2) | 0.012(2) | 0.008(2) | -0.0005(16) | -0.0001(15) | 0.0010(15) |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_1 |
|---|---|
| 1 | 1 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| Sr | 0.87 | 1 |
| O1 | 0.85 | 1 |
| O2 | 0.38 | 0.5 |
| O2' | 0.88 | 0.5 |
| O3 | 0.75 | 0.5 |
| B | 0.38 | 1 |
Displacive (translational) Legendre coefficients: (Show/hide table) [ Help ]
| Atom site label | Displacement axis | Polynomial order | Polynomial coeff. |
|---|---|---|---|
| Sr | x | 1 | -0.01079(17) |
| Sr | y | 1 | 0.04070(12) |
| Sr | z | 1 | 0.02726(6) |
| Sr | x | 2 | 0 |
| Sr | y | 2 | 0 |
| Sr | z | 2 | 0 |
| O1 | x | 1 | -0.0901(13) |
| O1 | y | 1 | 0.0592(9) |
| O1 | z | 1 | 0.0209(4) |
| O1 | x | 2 | 0 |
| O1 | y | 2 | 0 |
| O1 | z | 2 | 0 |
| B | x | 1 | -0.002(2) |
| B | y | 1 | 0.0208(15) |
| B | z | 1 | 0.0112(7) |
| B | x | 2 | 0 |
| B | y | 2 | 0 |
| B | z | 2 | 0 |
ADP Legendre coefficients: (Show/hide table) [ Help ]
| Atom site label | Tensor element | Polynomial order | Polynomial coeff. |
|---|---|---|---|
| Sr | U11 | 1 | 0.0001(3) |
| Sr | U22 | 1 | 0.0019(3) |
| Sr | U33 | 1 | -0.0005(3) |
| Sr | U12 | 1 | 0.0003(3) |
| Sr | U13 | 1 | 0.0012(2) |
| Sr | U23 | 1 | 0.0011(2) |
| Sr | U11 | 2 | 0 |
| Sr | U22 | 2 | 0 |
| Sr | U33 | 2 | 0 |
| Sr | U12 | 2 | 0 |
| Sr | U13 | 2 | 0 |
| Sr | U23 | 2 | 0 |
III
Chemical data
Structural Formula Sum: B2 O5 Sr2 [ Help ]
Formula weight: 276.9 Da [ Help ]
Crystallographic data and experimental details
Crystal system: triclinic [ Help ]
Space group name (H-M): P -1 [ Help ]
Space group name (Hall): -P 1 [ Help ]
Space group nb.: 2 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x,-y,-z |
a: 9.4662(11) Å [ Help ]
b: 13.2754(7) Å [ Help ]
c: 11.8671(16) Å [ Help ]
α: 88.815(11) ° [ Help ]
β: 91.651(11) ° [ Help ]
γ: 91.473(11) ° [ Help ]
Volume: 1489.9(3) Å3 [ Help ]
Z: 12 [ Help ]
Cell measurement temperature: 583 K [ Help ]
μ: 21.405 mm-1 [ Help ]
Refinement details
Total nb. of reflections: 11221 [ Help ]
Nb. of observed reflections: 4809 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0400 [ Help ]
wR(obs): 0.0402 [ Help ]
R(all): 0.1299 [ Help ]
wR(all): 0.0582 [ Help ]
S(all): 1.12 [ Help ]
S(obs): 1.22 [ Help ]
Nb. of reflections: 11221 [ Help ]
Nb. of parameters: 486 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Δ/σ(max): 0.0429 [ Help ]
Δ/σ(mean): 0.0095 [ Help ]
Δρ(max): 1.08 e_Å-3 [ Help ]
Δρ(min): -0.96 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 790(30) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sr1 | Sr | 0.70892(8) | 0.09510(6) | 0.34759(6) | Uani | 0.0209(2) | 2 | 1 | d | ? | ? | ? |
| Sr2 | Sr | 0.04720(8) | 0.92415(5) | 0.36218(6) | Uani | 0.0196(2) | 2 | 1 | d | ? | ? | ? |
| Sr3 | Sr | 0.37774(8) | 0.75776(6) | 0.35632(7) | Uani | 0.0267(3) | 2 | 1 | d | ? | ? | ? |
| Sr4 | Sr | 0.71458(8) | 0.60563(6) | 0.35623(6) | Uani | 0.0235(2) | 2 | 1 | d | ? | ? | ? |
| Sr5 | Sr | 0.04627(8) | 0.43538(6) | 0.36293(6) | Uani | 0.0219(2) | 2 | 1 | d | ? | ? | ? |
| Sr6 | Sr | 0.38104(8) | 0.27060(6) | 0.36092(7) | Uani | 0.0245(2) | 2 | 1 | d | ? | ? | ? |
| Sr7 | Sr | 0.38232(8) | 0.00104(5) | 0.16754(6) | Uani | 0.0209(2) | 2 | 1 | d | ? | ? | ? |
| Sr8 | Sr | 0.73464(8) | 0.84858(6) | 0.12191(6) | Uani | 0.0208(2) | 2 | 1 | d | ? | ? | ? |
| Sr9 | Sr | 0.06011(8) | 0.67659(6) | 0.12282(6) | Uani | 0.0210(2) | 2 | 1 | d | ? | ? | ? |
| Sr10 | Sr | 0.38921(8) | 0.50987(5) | 0.13384(6) | Uani | 0.0200(2) | 2 | 1 | d | ? | ? | ? |
| Sr11 | Sr | 0.71972(8) | 0.34256(5) | 0.15101(6) | Uani | 0.0197(2) | 2 | 1 | d | ? | ? | ? |
| Sr12 | Sr | 0.05373(8) | 0.17209(5) | 0.15907(6) | Uani | 0.0195(2) | 2 | 1 | d | ? | ? | ? |
| O1 | O | 0.5581(6) | 0.9116(4) | 0.6442(5) | Uani | 0.0310(19) | 2 | 1 | d | ? | ? | ? |
| O2 | O | 0.8883(5) | 0.7460(4) | 0.6484(4) | Uani | 0.0233(18) | 2 | 1 | d | ? | ? | ? |
| O3 | O | 0.2175(5) | 0.5739(4) | 0.6596(4) | Uani | 0.0266(18) | 2 | 1 | d | ? | ? | ? |
| O4 | O | 0.5506(6) | 0.4317(4) | 0.6725(4) | Uani | 0.0283(19) | 2 | 1 | d | ? | ? | ? |
| O5 | O | 0.8863(6) | 0.2686(4) | 0.6840(4) | Uani | 0.0273(18) | 2 | 1 | d | ? | ? | ? |
| O6 | O | 0.2079(6) | 0.1227(5) | 0.6777(5) | Uani | 0.044(2) | 2 | 1 | d | ? | ? | ? |
| O7 | O | 0.5487(6) | 0.1842(4) | 0.8312(5) | Uani | 0.039(2) | 2 | 1 | d | ? | ? | ? |
| O8 | O | 0.8972(6) | 0.0181(4) | 0.8283(4) | Uani | 0.0244(18) | 2 | 1 | d | ? | ? | ? |
| O9 | O | 0.2075(5) | 0.8379(4) | 0.8451(4) | Uani | 0.0200(17) | 2 | 1 | d | ? | ? | ? |
| O10 | O | 0.5555(6) | 0.6722(4) | 0.8354(5) | Uani | 0.038(2) | 2 | 1 | d | ? | ? | ? |
| O11 | O | 0.8780(6) | 0.5053(4) | 0.8305(4) | Uani | 0.0284(19) | 2 | 1 | d | ? | ? | ? |
| O12 | O | 0.2140(6) | 0.3378(4) | 0.8372(4) | Uani | 0.033(2) | 2 | 1 | d | ? | ? | ? |
| O13 | O | 0.3640(6) | 0.9772(4) | 0.8592(5) | Uani | 0.033(2) | 2 | 1 | d | ? | ? | ? |
| O14 | O | 0.6912(6) | 0.8194(4) | 0.8830(6) | Uani | 0.050(3) | 2 | 1 | d | ? | ? | ? |
| O15 | O | 0.6794(6) | 0.3142(4) | 0.9254(5) | Uani | 0.042(2) | 2 | 1 | d | ? | ? | ? |
| O16 | O | 0.0047(5) | 0.1471(4) | 0.9471(4) | Uani | 0.0223(17) | 2 | 1 | d | ? | ? | ? |
| O17 | O | 0.0242(14) | 0.6417(10) | 0.8702(11) | Uiso | 0.027(3) | 2 | 0.5 | d | ? | ? | ? |
| O18 | O | 0.3560(13) | 0.4746(9) | 0.8905(10) | Uiso | 0.017(3) | 2 | 0.5 | d | ? | ? | ? |
| O19 | O | 0.0179(14) | 0.6484(10) | 0.9076(11) | Uiso | 0.027(4) | 2 | 0.5 | d | ? | ? | ? |
| O20 | O | 0.3481(14) | 0.4793(10) | 0.9267(10) | Uiso | 0.024(3) | 2 | 0.5 | d | ? | ? | ? |
| O21 | O | 0.6921(6) | 0.5570(4) | 0.5724(5) | Uani | 0.039(2) | 2 | 1 | d | ? | ? | ? |
| O22 | O | 0.0258(5) | 0.3911(3) | 0.5769(4) | Uani | 0.0255(18) | 2 | 1 | d | ? | ? | ? |
| O23 | O | 0.3692(5) | 0.2274(4) | 0.5711(4) | Uani | 0.0274(18) | 2 | 1 | d | ? | ? | ? |
| O24 | O | 0.6843(6) | 0.0673(4) | 0.6140(5) | Uani | 0.034(2) | 2 | 1 | d | ? | ? | ? |
| O25 | O | 0.0218(6) | 0.9003(4) | 0.6167(5) | Uani | 0.033(2) | 2 | 1 | d | ? | ? | ? |
| O26 | O | 0.3476(6) | 0.7279(4) | 0.6336(5) | Uani | 0.037(2) | 2 | 1 | d | ? | ? | ? |
| O27 | O | 0.7022(6) | 0.9434(4) | 0.4807(4) | Uani | 0.037(2) | 2 | 1 | d | ? | ? | ? |
| O28 | O | 0.0499(6) | 0.7702(4) | 0.4961(4) | Uani | 0.040(2) | 2 | 1 | d | ? | ? | ? |
| O29 | O | 0.3570(7) | 0.6122(4) | 0.4948(5) | Uani | 0.050(2) | 2 | 1 | d | ? | ? | ? |
| O30 | O | 0.4843(7) | 0.2314(6) | 0.0032(5) | Uani | 0.088(4) | 2 | 1 | d | ? | ? | ? |
| O31 | O | 0.7923(6) | 0.0515(4) | 0.9979(4) | Uani | 0.0329(19) | 2 | 1 | d | ? | ? | ? |
| O32 | O | 0.8428(13) | 0.5561(10) | 0.0030(11) | Uiso | 0.045(4) | 2 | 0.5 | d | ? | ? | ? |
| O33 | O | 0.1556(13) | 0.3912(9) | 0.0057(10) | Uiso | 0.036(3) | 2 | 0.5 | d | ? | ? | ? |
| B1 | B | 0.6430(9) | 0.9751(7) | 0.5839(8) | Uani | 0.023(3) | 2 | 1 | d | ? | ? | ? |
| B2 | B | 0.9808(9) | 0.8046(7) | 0.5889(7) | Uani | 0.016(3) | 2 | 1 | d | ? | ? | ? |
| B3 | B | 0.3034(9) | 0.6363(6) | 0.5995(7) | Uani | 0.015(3) | 2 | 1 | d | ? | ? | ? |
| B4 | B | 0.6285(10) | 0.4676(7) | 0.5849(7) | Uani | 0.021(3) | 2 | 1 | d | ? | ? | ? |
| B5 | B | 0.9570(9) | 0.3032(6) | 0.5922(7) | Uani | 0.017(3) | 2 | 1 | d | ? | ? | ? |
| B6 | B | 0.2945(10) | 0.1412(6) | 0.5899(7) | Uani | 0.018(3) | 2 | 1 | d | ? | ? | ? |
| B7 | B | 0.2588(9) | 0.9162(7) | 0.9012(8) | Uani | 0.019(3) | 2 | 1 | d | ? | ? | ? |
| B8 | B | 0.5902(9) | 0.7493(6) | 0.9022(7) | Uani | 0.015(3) | 2 | 1 | d | ? | ? | ? |
| B9 | B | 0.9167(9) | 0.5767(7) | 0.9018(7) | Uani | 0.018(3) | 2 | 1 | d | ? | ? | ? |
| B10 | B | 0.2447(9) | 0.4102(6) | 0.9114(7) | Uani | 0.018(3) | 2 | 1 | d | ? | ? | ? |
| B11 | B | 0.5785(10) | 0.2440(7) | 0.9194(7) | Uani | 0.018(3) | 2 | 1 | d | ? | ? | ? |
| B12 | B | 0.9062(9) | 0.0735(6) | 0.9230(7) | Uani | 0.016(3) | 2 | 1 | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Sr1 | Sr | 0.0176(4) | 0.0190(4) | 0.0260(4) | 0.0004(3) | 0.0014(3) | 0.0043(3) |
| Sr2 | Sr | 0.0190(4) | 0.0143(4) | 0.0255(4) | 0.0015(3) | 0.0031(3) | 0.0014(3) |
| Sr3 | Sr | 0.0195(4) | 0.0142(4) | 0.0464(5) | 0.0021(3) | 0.0031(4) | 0.0038(3) |
| Sr4 | Sr | 0.0196(4) | 0.0202(4) | 0.0308(4) | 0.0029(3) | 0.0034(3) | 0.0002(3) |
| Sr5 | Sr | 0.0175(4) | 0.0173(4) | 0.0311(4) | 0.0031(3) | 0.0035(3) | 0.0003(3) |
| Sr6 | Sr | 0.0201(4) | 0.0211(4) | 0.0324(4) | 0.0025(3) | 0.0055(3) | 0.0062(3) |
| Sr7 | Sr | 0.0174(4) | 0.0164(4) | 0.0290(4) | 0.0001(3) | -0.0003(3) | -0.0042(3) |
| Sr8 | Sr | 0.0211(4) | 0.0186(4) | 0.0232(4) | 0.0023(3) | 0.0010(3) | -0.0046(3) |
| Sr9 | Sr | 0.0219(4) | 0.0190(4) | 0.0222(4) | 0.0025(3) | -0.0023(3) | -0.0018(3) |
| Sr10 | Sr | 0.0199(4) | 0.0169(4) | 0.0235(4) | 0.0039(3) | -0.0005(3) | -0.0028(3) |
| Sr11 | Sr | 0.0210(4) | 0.0165(4) | 0.0216(4) | 0.0017(3) | -0.0011(3) | -0.0032(3) |
| Sr12 | Sr | 0.0181(4) | 0.0190(4) | 0.0214(4) | 0.0020(3) | -0.0002(3) | -0.0018(3) |
| O1 | O | 0.031(3) | 0.025(3) | 0.037(3) | 0.002(3) | 0.005(3) | -0.001(3) |
| O2 | O | 0.021(3) | 0.026(3) | 0.023(3) | -0.001(3) | 0.004(2) | -0.005(2) |
| O3 | O | 0.026(3) | 0.025(3) | 0.029(3) | 0.001(3) | 0.005(3) | 0.007(2) |
| O4 | O | 0.024(3) | 0.042(4) | 0.019(3) | 0.003(3) | -0.001(2) | 0.000(3) |
| O5 | O | 0.031(3) | 0.036(3) | 0.015(3) | -0.002(3) | 0.006(2) | -0.007(2) |
| O6 | O | 0.031(4) | 0.072(5) | 0.029(3) | -0.015(3) | 0.011(3) | -0.007(3) |
| O7 | O | 0.057(4) | 0.023(3) | 0.035(4) | -0.001(3) | -0.014(3) | -0.012(3) |
| O8 | O | 0.033(3) | 0.024(3) | 0.017(3) | -0.003(3) | 0.007(2) | -0.002(2) |
| O9 | O | 0.023(3) | 0.014(3) | 0.023(3) | 0.001(2) | 0.001(2) | -0.003(2) |
| O10 | O | 0.050(4) | 0.027(3) | 0.036(4) | -0.006(3) | -0.012(3) | -0.007(3) |
| O11 | O | 0.032(3) | 0.013(3) | 0.040(4) | -0.002(3) | -0.011(3) | -0.009(3) |
| O12 | O | 0.041(4) | 0.027(3) | 0.032(3) | 0.005(3) | -0.004(3) | -0.009(3) |
| O13 | O | 0.020(3) | 0.022(3) | 0.056(4) | -0.005(3) | 0.004(3) | -0.003(3) |
| O14 | O | 0.027(4) | 0.015(3) | 0.107(6) | -0.006(3) | -0.002(4) | 0.006(3) |
| O15 | O | 0.033(4) | 0.014(3) | 0.077(5) | -0.005(3) | -0.005(3) | 0.006(3) |
| O16 | O | 0.020(3) | 0.019(3) | 0.028(3) | -0.005(2) | -0.003(2) | -0.005(2) |
| O21 | O | 0.035(4) | 0.028(3) | 0.052(4) | -0.004(3) | -0.001(3) | 0.005(3) |
| O22 | O | 0.027(3) | 0.011(3) | 0.039(3) | -0.003(2) | 0.009(3) | -0.002(2) |
| O23 | O | 0.023(3) | 0.025(3) | 0.034(3) | -0.006(3) | 0.000(2) | 0.000(2) |
| O24 | O | 0.030(3) | 0.011(3) | 0.061(4) | -0.005(3) | 0.006(3) | -0.013(3) |
| O25 | O | 0.033(4) | 0.021(3) | 0.047(4) | 0.003(3) | 0.000(3) | -0.009(3) |
| O26 | O | 0.032(4) | 0.014(3) | 0.066(4) | -0.009(3) | 0.000(3) | -0.010(3) |
| O27 | O | 0.057(4) | 0.024(3) | 0.031(3) | -0.007(3) | 0.019(3) | -0.005(3) |
| O28 | O | 0.052(4) | 0.039(4) | 0.029(3) | -0.009(3) | 0.020(3) | -0.010(3) |
| O29 | O | 0.080(5) | 0.037(4) | 0.034(4) | 0.004(4) | 0.018(3) | -0.014(3) |
| O30 | O | 0.073(6) | 0.146(8) | 0.048(5) | 0.026(6) | 0.037(4) | -0.008(5) |
| O31 | O | 0.035(4) | 0.038(3) | 0.025(3) | -0.016(3) | 0.006(3) | -0.013(3) |
| B1 | B | 0.014(5) | 0.026(5) | 0.030(5) | 0.006(4) | -0.005(4) | -0.003(4) |
| B2 | B | 0.021(5) | 0.017(5) | 0.010(4) | 0.006(4) | 0.000(4) | 0.000(3) |
| B3 | B | 0.014(5) | 0.013(4) | 0.018(4) | -0.001(4) | -0.002(4) | 0.001(3) |
| B4 | B | 0.023(5) | 0.024(5) | 0.016(5) | 0.005(4) | -0.003(4) | -0.002(4) |
| B5 | B | 0.021(5) | 0.011(4) | 0.019(4) | 0.006(4) | -0.004(4) | -0.002(4) |
| B6 | B | 0.027(5) | 0.012(4) | 0.016(4) | 0.007(4) | 0.000(4) | -0.008(4) |
| B7 | B | 0.012(5) | 0.017(5) | 0.028(5) | -0.004(4) | 0.006(4) | -0.005(4) |
| B8 | B | 0.009(4) | 0.019(5) | 0.017(4) | 0.003(4) | -0.008(3) | -0.003(4) |
| B9 | B | 0.018(5) | 0.019(5) | 0.018(4) | -0.007(4) | -0.001(4) | -0.002(4) |
| B10 | B | 0.020(5) | 0.013(4) | 0.022(5) | 0.005(4) | 0.007(4) | 0.000(4) |
| B11 | B | 0.023(5) | 0.023(5) | 0.010(4) | 0.006(4) | 0.004(4) | 0.001(4) |
| B12 | B | 0.021(5) | 0.006(4) | 0.022(5) | 0.002(4) | -0.006(4) | -0.002(3) |
Iv
Chemical data
Structural Formula Sum: B2 O5 Sr2 [ Help ]
Formula weight: 276.9 Da [ Help ]
Crystallographic data and experimental details
Crystal system: triclinic [ Help ]
Superspace group name: P-1(αβγ)0 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1,-x2,-x3,-x4 |
a: 3.9001(11) Å [ Help ]
b: 5.3685(7) Å [ Help ]
c: 11.8671(16) Å [ Help ]
α: 89.994(11) ° [ Help ]
β: 92.008(11) ° [ Help ]
γ: 90.038(11) ° [ Help ]
Volume: 248.32(8) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | -0.166667 | 0.333333 | 0.000000 |
Z: 2 [ Help ]
Cell determination reflection Nb.: 2199 [ Help ]
θ(min) for cell determination: 4.15 ° [ Help ]
θ(max) for cell determination: 27.62 ° [ Help ]
Cell measurement temperature: 583 K [ Help ]
μ: 21.549 mm-1 [ Help ]
Absorption correction type: analytical [ Help ]
Absorption correction remarks: CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]
Minimum transmission factor: 0.037 [ Help ]
Maximum transmission factor: 0.186 [ Help ]
Refinement details
Total nb. of reflections: 11221 [ Help ]
Nb. of observed reflections: 4809 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0412 [ Help ]
wR(obs): 0.0423 [ Help ]
R(all): 0.1317 [ Help ]
wR(all): 0.0601 [ Help ]
S(all): 1.15 [ Help ]
S(obs): 1.26 [ Help ]
Nb. of reflections: 11221 [ Help ]
Nb. of parameters: 366 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Δ/σ(max): 0.0140 [ Help ]
Δ/σ(mean): 0.0006 [ Help ]
Δρ(max): 1.15 e_Å-3 [ Help ]
Δρ(min): -1.12 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 790(30) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sr1 | Sr | 1.22906(9) | 0.90884(7) | 0.35769(3) | Uani | 0.02280(11) | 2 | 1 | d | ? | ? | ? |
| Sr2 | Sr | 0.76227(9) | 0.40663(6) | 0.14340(3) | Uani | 0.02036(11) | 2 | 1 | d | ? | ? | ? |
| O1a | O | 1.2515(6) | 0.4030(5) | 0.66439(19) | Uani | 0.0289(8) | 2 | 1 | d | ? | ? | ? |
| O1b | O | 0.7483(7) | 0.8992(6) | 0.8355(2) | Uani | 0.0308(9) | 2 | 1 | d | ? | ? | ? |
| O2a | O | 0.7471(14) | 0.3294(9) | 0.8807(5) | Uani | 0.050(2) | 2 | 0.3333 | d | ? | ? | ? |
| O2a' | O | 0.7177(12) | 0.2994(8) | 0.9445(4) | Uani | 0.0263(14) | 2 | 0.3333 | d | ? | ? | ? |
| O2a'' | O | 0.766(3) | 0.306(2) | 0.8874(8) | Uiso | 0.022(2) | 2 | 0.1667 | d | ? | ? | ? |
| O2a''' | O | 0.740(3) | 0.308(2) | 0.9229(9) | Uiso | 0.024(2) | 2 | 0.1667 | d | ? | ? | ? |
| O2b | O | 1.2759(9) | 0.8149(6) | 0.5728(3) | Uani | 0.0293(11) | 2 | 0.5 | d | ? | ? | ? |
| O2b' | O | 1.2372(9) | 0.8119(6) | 0.6238(3) | Uani | 0.0345(12) | 2 | 0.5 | d | ? | ? | ? |
| O3a | O | 0.5130(9) | 0.5857(7) | 0.4911(3) | Uani | 0.0405(13) | 2 | 0.5 | d | ? | ? | ? |
| O3b | O | 0.4959(13) | -0.0735(10) | 0.0013(4) | Uani | 0.067(2) | 2 | 0.3333 | d | ? | ? | ? |
| O3b' | O | 0.549(3) | -0.0540(16) | 0.0042(9) | Uiso | 0.045(2) | 2 | 0.1667 | d | ? | ? | ? |
| B1 | B | 1.3265(10) | 0.5775(8) | 0.5898(3) | Uani | 0.0178(12) | 2 | 1 | d | ? | ? | ? |
| B2 | B | 0.6755(10) | 0.0717(8) | 0.9097(3) | Uani | 0.0172(11) | 2 | 1 | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Sr1 | Sr | 0.01688(19) | 0.01957(19) | 0.03197(19) | 0.00114(14) | 0.00123(13) | 0.00408(15) |
| Sr2 | Sr | 0.01757(19) | 0.01963(19) | 0.02392(17) | 0.00163(14) | 0.00149(13) | -0.00292(13) |
| O1a | O | 0.0305(15) | 0.0308(14) | 0.0256(13) | -0.0048(12) | 0.0049(11) | 0.0011(11) |
| O1b | O | 0.0358(17) | 0.0261(15) | 0.0305(15) | 0.0075(13) | 0.0002(12) | -0.0092(12) |
| O2a | O | 0.031(4) | 0.019(3) | 0.100(5) | 0.000(2) | -0.006(3) | 0.008(3) |
| O2a' | O | 0.028(2) | 0.016(2) | 0.035(3) | 0.0011(16) | -0.0035(19) | -0.0026(18) |
| O2b | O | 0.030(2) | 0.0173(17) | 0.041(2) | 0.0013(14) | 0.0022(15) | 0.0017(15) |
| O2b' | O | 0.030(2) | 0.0172(17) | 0.057(2) | 0.0056(14) | 0.0075(17) | -0.0078(16) |
| O3a | O | 0.055(3) | 0.0363(19) | 0.0315(19) | 0.0130(17) | 0.0214(18) | 0.0036(15) |
| O3b | O | 0.067(5) | 0.095(5) | 0.039(3) | -0.021(4) | 0.027(3) | 0.005(3) |
| B1 | B | 0.014(2) | 0.021(2) | 0.0182(18) | 0.0031(17) | -0.0006(14) | -0.0029(17) |
| B2 | B | 0.017(2) | 0.017(2) | 0.0182(17) | 0.0011(16) | 0.0017(14) | -0.0010(16) |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_1 |
|---|---|
| 1 | 1 |
| 2 | 2 |
| 3 | 3 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| Sr2 | 0.42 | 1 |
| O2a | 0.8333 | 0.3333 |
| O2a' | 0.167 | 0.3333 |
| O2a'' | 0.5 | 0.3333 |
| O2a''' | 0.5 | 0.3333 |
| O2b | 0.37 | 0.5 |
| O2b' | 0.87 | 0.5 |
| O3a | 0.75 | 0.5 |
| O3b | 0.1669 | 0.3333 |
| O3b' | 0.5 | 0.3333 |
| B2 | 0.49 | 1 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Sr1x1 | Sr1 | x | 1 |
| Sr1y1 | Sr1 | y | 1 |
| Sr1z1 | Sr1 | z | 1 |
| Sr1x2 | Sr1 | x | 2 |
| Sr1y2 | Sr1 | y | 2 |
| Sr1z2 | Sr1 | z | 2 |
| Sr1x3 | Sr1 | x | 3 |
| Sr1y3 | Sr1 | y | 3 |
| Sr1z3 | Sr1 | z | 3 |
| O1ax1 | O1a | x | 1 |
| O1ay1 | O1a | y | 1 |
| O1az1 | O1a | z | 1 |
| O1ax2 | O1a | x | 2 |
| O1ay2 | O1a | y | 2 |
| O1az2 | O1a | z | 2 |
| O1ax3 | O1a | x | 3 |
| O1ay3 | O1a | y | 3 |
| O1az3 | O1a | z | 3 |
| O1bx1 | O1b | x | 1 |
| O1by1 | O1b | y | 1 |
| O1bz1 | O1b | z | 1 |
| O1bx2 | O1b | x | 2 |
| O1by2 | O1b | y | 2 |
| O1bz2 | O1b | z | 2 |
| B1x1 | B1 | x | 1 |
| B1y1 | B1 | y | 1 |
| B1z1 | B1 | z | 1 |
| B1x2 | B1 | x | 2 |
| B1y2 | B1 | y | 2 |
| B1z2 | B1 | z | 2 |
| B1x3 | B1 | x | 3 |
| B1y3 | B1 | y | 3 |
| B1z3 | B1 | z | 3 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Sr1x1 | 0.01058(9) | -0.00785(10) |
| Sr1y1 | -0.01470(6) | 0.00751(7) |
| Sr1z1 | -0.00272(3) | -0.00003(3) |
| Sr1x2 | -0.00026(12) | -0.00645(12) |
| Sr1y2 | 0.00038(8) | 0.00380(8) |
| Sr1z2 | 0.00024(4) | -0.00621(4) |
| Sr1x3 | 0 | 0.00084(10) |
| Sr1y3 | 0 | -0.00592(7) |
| Sr1z3 | 0 | -0.00223(3) |
| O1ax1 | -0.0144(7) | -0.0457(7) |
| O1ay1 | 0.0137(5) | 0.0351(5) |
| O1az1 | -0.0042(2) | 0.0193(2) |
| O1ax2 | -0.0058(8) | -0.0213(8) |
| O1ay2 | 0.0003(5) | 0.0064(5) |
| O1az2 | -0.0025(2) | 0.0056(2) |
| O1ax3 | 0 | -0.0253(6) |
| O1ay3 | 0 | 0.0135(4) |
| O1az3 | 0 | 0.00131(19) |
| O1bx1 | -0.0038(7) | -0.0058(7) |
| O1by1 | 0.0061(11) | 0.0239(15) |
| O1bz1 | 0.0035(5) | -0.0090(7) |
| O1bx2 | 0.0032(9) | 0.0021(8) |
| O1by2 | -0.0024(11) | 0.0181(7) |
| O1bz2 | -0.0013(5) | -0.0067(3) |
| B1x1 | 0.0041(11) | -0.0219(11) |
| B1y1 | 0.0127(8) | -0.0101(8) |
| B1z1 | -0.0029(3) | -0.0014(3) |
| B1x2 | 0.0011(13) | -0.0054(13) |
| B1y2 | 0.0003(9) | -0.0019(9) |
| B1z2 | -0.0043(4) | 0.0042(4) |
| B1x3 | 0 | 0.002(2) |
| B1y3 | 0 | -0.0031(14) |
| B1z3 | 0 | -0.0039(6) |
Displacive (translational) Legendre coefficients: (Show/hide table) [ Help ]
| Atom site label | Displacement axis | Polynomial order | Polynomial coeff. |
|---|---|---|---|
| Sr2 | x | 1 | 0.0082(3) |
| Sr2 | y | 1 | 0.0263(2) |
| Sr2 | z | 1 | -0.03208(8) |
| Sr2 | x | 2 | 0.0052(2) |
| Sr2 | y | 2 | 0.00195(16) |
| Sr2 | z | 2 | 0.00472(8) |
| Sr2 | x | 3 | 0.0081(7) |
| Sr2 | y | 3 | 0.0132(5) |
| Sr2 | z | 3 | 0.0030(2) |
| Sr2 | x | 4 | -0.0128(4) |
| Sr2 | y | 4 | 0.0039(3) |
| Sr2 | z | 4 | 0.00617(13) |
| Sr2 | x | 5 | 0.0099(9) |
| Sr2 | y | 5 | 0.0034(6) |
| Sr2 | z | 5 | -0.0089(3) |
| Sr2 | x | 6 | 0 |
| Sr2 | y | 6 | 0 |
| Sr2 | z | 6 | 0 |
| O2a | x | 1 | 0.027(2) |
| O2a | y | 1 | -0.0110(14) |
| O2a | z | 1 | -0.0233(7) |
| O2a | x | 2 | 0 |
| O2a | y | 2 | 0 |
| O2a | z | 2 | 0 |
| O2a' | x | 1 | 0.012(2) |
| O2a' | y | 1 | 0.0103(13) |
| O2a' | z | 1 | -0.0211(7) |
| O2a' | x | 2 | 0 |
| O2a' | y | 2 | 0 |
| O2a' | z | 2 | 0 |
| O2a'' | x | 1 | -0.006(5) |
| O2a'' | y | 1 | 0.005(3) |
| O2a'' | z | 1 | -0.0205(12) |
| O2a'' | x | 2 | 0 |
| O2a'' | y | 2 | 0 |
| O2a'' | z | 2 | 0 |
| O2a''' | x | 1 | -0.003(5) |
| O2a''' | y | 1 | 0.004(4) |
| O2a''' | z | 1 | -0.0162(12) |
| O2a''' | x | 2 | 0 |
| O2a''' | y | 2 | 0 |
| O2a''' | z | 2 | 0 |
| O2b | x | 1 | -0.0134(15) |
| O2b | y | 1 | -0.0163(10) |
| O2b | z | 1 | 0.0029(5) |
| O2b | x | 2 | 0.013(3) |
| O2b | y | 2 | 0.0109(17) |
| O2b | z | 2 | -0.0079(8) |
| O2b' | x | 1 | 0.0018(17) |
| O2b' | y | 1 | 0.0177(10) |
| O2b' | z | 1 | -0.0186(6) |
| O2b' | x | 2 | -0.014(3) |
| O2b' | y | 2 | -0.0202(18) |
| O2b' | z | 2 | 0.0107(9) |
| O3a | x | 1 | 0.0494(18) |
| O3a | y | 1 | 0.0072(11) |
| O3a | z | 1 | -0.0068(5) |
| O3a | x | 2 | -0.087(3) |
| O3a | y | 2 | -0.0043(18) |
| O3a | z | 2 | -0.0118(8) |
| O3b | x | 1 | 0.022(2) |
| O3b | y | 1 | 0.0483(17) |
| O3b | z | 1 | 0.0056(7) |
| O3b | x | 2 | 0 |
| O3b | y | 2 | 0 |
| O3b | z | 2 | 0 |
| B2 | x | 1 | 0.011(3) |
| B2 | y | 1 | 0.016(2) |
| B2 | z | 1 | -0.0145(10) |
| B2 | x | 2 | 0.004(3) |
| B2 | y | 2 | -0.0010(18) |
| B2 | z | 2 | 0.0030(8) |
| B2 | x | 3 | -0.010(8) |
| B2 | y | 3 | -0.016(6) |
| B2 | z | 3 | 0.004(2) |
| B2 | x | 4 | 0.008(5) |
| B2 | y | 4 | -0.016(3) |
| B2 | z | 4 | -0.0052(15) |
| B2 | x | 5 | -0.004(11) |
| B2 | y | 5 | -0.024(7) |
| B2 | z | 5 | -0.001(3) |
| B2 | x | 6 | 0 |
| B2 | y | 6 | 0 |
| B2 | z | 6 | 0 |
Displacive sawtooth coefficients: (Show/hide table) [ Help ]
| Atom site label | Ax | Ay | Az | Center (x0) | Width |
|---|---|---|---|---|---|
| O1b | 0.001 | 0.029(3) | -0.0097(11) | 0.54 | 1 |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| Sr1U111 | Sr1 | U11 | 1 |
| Sr1U221 | Sr1 | U22 | 1 |
| Sr1U331 | Sr1 | U33 | 1 |
| Sr1U121 | Sr1 | U12 | 1 |
| Sr1U131 | Sr1 | U13 | 1 |
| Sr1U231 | Sr1 | U23 | 1 |
| Sr1U112 | Sr1 | U11 | 2 |
| Sr1U222 | Sr1 | U22 | 2 |
| Sr1U332 | Sr1 | U33 | 2 |
| Sr1U122 | Sr1 | U12 | 2 |
| Sr1U132 | Sr1 | U13 | 2 |
| Sr1U232 | Sr1 | U23 | 2 |
| Sr1U113 | Sr1 | U11 | 3 |
| Sr1U223 | Sr1 | U22 | 3 |
| Sr1U333 | Sr1 | U33 | 3 |
| Sr1U123 | Sr1 | U12 | 3 |
| Sr1U133 | Sr1 | U13 | 3 |
| Sr1U233 | Sr1 | U23 | 3 |
| O1aU111 | O1a | U11 | 1 |
| O1aU221 | O1a | U22 | 1 |
| O1aU331 | O1a | U33 | 1 |
| O1aU121 | O1a | U12 | 1 |
| O1aU131 | O1a | U13 | 1 |
| O1aU231 | O1a | U23 | 1 |
| O1aU112 | O1a | U11 | 2 |
| O1aU222 | O1a | U22 | 2 |
| O1aU332 | O1a | U33 | 2 |
| O1aU122 | O1a | U12 | 2 |
| O1aU132 | O1a | U13 | 2 |
| O1aU232 | O1a | U23 | 2 |
| O1aU113 | O1a | U11 | 3 |
| O1aU223 | O1a | U22 | 3 |
| O1aU333 | O1a | U33 | 3 |
| O1aU123 | O1a | U12 | 3 |
| O1aU133 | O1a | U13 | 3 |
| O1aU233 | O1a | U23 | 3 |
| O1bU111 | O1b | U11 | 1 |
| O1bU221 | O1b | U22 | 1 |
| O1bU331 | O1b | U33 | 1 |
| O1bU121 | O1b | U12 | 1 |
| O1bU131 | O1b | U13 | 1 |
| O1bU231 | O1b | U23 | 1 |
| O1bU112 | O1b | U11 | 2 |
| O1bU222 | O1b | U22 | 2 |
| O1bU332 | O1b | U33 | 2 |
| O1bU122 | O1b | U12 | 2 |
| O1bU132 | O1b | U13 | 2 |
| O1bU232 | O1b | U23 | 2 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Sr1U111 | 0.0006(2) | 0.0006(2) |
| Sr1U221 | -0.0020(2) | 0.00134(20) |
| Sr1U331 | -0.0027(2) | -0.0047(2) |
| Sr1U121 | 0.00021(15) | -0.00144(15) |
| Sr1U131 | -0.00146(16) | -0.00047(17) |
| Sr1U231 | 0.00072(16) | 0.00150(17) |
| Sr1U112 | -0.0005(3) | 0.0013(3) |
| Sr1U222 | -0.0007(2) | 0.0011(2) |
| Sr1U332 | -0.0073(3) | -0.0014(3) |
| Sr1U122 | -0.00037(18) | -0.00090(19) |
| Sr1U132 | 0.0005(2) | -0.0006(2) |
| Sr1U232 | -0.0025(2) | -0.0001(2) |
| Sr1U113 | 0 | -0.0002(2) |
| Sr1U223 | 0 | -0.00125(20) |
| Sr1U333 | 0 | 0.0023(2) |
| Sr1U123 | 0 | -0.00012(15) |
| Sr1U133 | 0 | -0.00067(16) |
| Sr1U233 | 0 | -0.00006(17) |
| O1aU111 | 0.005(2) | 0.0082(19) |
| O1aU221 | 0.0032(18) | 0.0074(18) |
| O1aU331 | 0.0066(18) | -0.0051(16) |
| O1aU121 | -0.0034(14) | -0.0052(14) |
| O1aU131 | 0.0051(14) | 0.0019(14) |
| O1aU231 | -0.0012(14) | -0.0016(14) |
| O1aU112 | -0.004(2) | 0.005(2) |
| O1aU222 | 0.0017(19) | 0.0003(18) |
| O1aU332 | 0.0091(18) | 0.0004(18) |
| O1aU122 | 0.0018(16) | -0.0038(14) |
| O1aU132 | 0.0016(15) | 0.0020(15) |
| O1aU232 | 0.0035(15) | 0.0023(14) |
| O1aU113 | 0 | 0.0053(17) |
| O1aU223 | 0 | 0.0048(15) |
| O1aU333 | 0 | -0.0007(14) |
| O1aU123 | 0 | -0.0061(11) |
| O1aU133 | 0 | -0.0007(12) |
| O1aU233 | 0 | -0.0008(12) |
| O1bU111 | -0.0007(18) | 0.0042(19) |
| O1bU221 | 0.0001(16) | 0.0054(16) |
| O1bU331 | -0.0104(16) | 0.0028(17) |
| O1bU121 | -0.0002(13) | 0.0006(13) |
| O1bU131 | 0.0020(13) | 0.0009(14) |
| O1bU231 | 0.0060(12) | -0.0039(13) |
| O1bU112 | -0.008(2) | 0.015(3) |
| O1bU222 | -0.0020(18) | 0.0011(19) |
| O1bU332 | -0.0042(20) | 0.0053(19) |
| O1bU122 | -0.0010(16) | 0.0022(16) |
| O1bU132 | 0.0033(16) | -0.0030(17) |
| O1bU232 | 0.0053(15) | -0.0041(15) |
ADP Legendre coefficients: (Show/hide table) [ Help ]
| Atom site label | Tensor element | Polynomial order | Polynomial coeff. |
|---|---|---|---|
| Sr2 | U11 | 1 | 0.0009(3) |
| Sr2 | U22 | 1 | 0.0027(3) |
| Sr2 | U33 | 1 | -0.0030(3) |
| Sr2 | U12 | 1 | 0.0009(2) |
| Sr2 | U13 | 1 | 0.0001(2) |
| Sr2 | U23 | 1 | 0.0000(2) |
| Sr2 | U11 | 2 | 0.0006(5) |
| Sr2 | U22 | 2 | -0.0028(4) |
| Sr2 | U33 | 2 | 0.0062(5) |
| Sr2 | U12 | 2 | -0.0007(3) |
| Sr2 | U13 | 2 | 0.0027(4) |
| Sr2 | U23 | 2 | -0.0017(4) |
| Sr2 | U11 | 3 | 0.0002(6) |
| Sr2 | U22 | 3 | 0.0005(5) |
| Sr2 | U33 | 3 | -0.0048(5) |
| Sr2 | U12 | 3 | -0.0011(4) |
| Sr2 | U13 | 3 | 0.0013(4) |
| Sr2 | U23 | 3 | 0.0006(4) |
| Sr2 | U11 | 4 | -0.0011(9) |
| Sr2 | U22 | 4 | -0.0034(8) |
| Sr2 | U33 | 4 | 0.0058(8) |
| Sr2 | U12 | 4 | 0.0019(6) |
| Sr2 | U13 | 4 | 0.0031(6) |
| Sr2 | U23 | 4 | -0.0024(7) |
| O2a | U11 | 1 | -0.005(6) |
| O2a | U22 | 1 | -0.005(4) |
| O2a | U33 | 1 | -0.046(7) |
| O2a | U12 | 1 | -0.003(4) |
| O2a | U13 | 1 | 0.012(5) |
| O2a | U23 | 1 | -0.009(4) |
| O2a | U11 | 2 | 0 |
| O2a | U22 | 2 | 0 |
| O2a | U33 | 2 | 0 |
| O2a | U12 | 2 | 0 |
| O2a | U13 | 2 | 0 |
| O2a | U23 | 2 | 0 |
| O2a' | U11 | 1 | 0 |
| O2a' | U22 | 1 | 0 |
| O2a' | U33 | 1 | 0.049(5) |
| O2a' | U12 | 1 | 0 |
| O2a' | U13 | 1 | 0 |
| O2a' | U23 | 1 | 0 |
| O2a' | U11 | 2 | 0 |
| O2a' | U22 | 2 | 0 |
| O2a' | U33 | 2 | 0 |
| O2a' | U12 | 2 | 0 |
| O2a' | U13 | 2 | 0 |
| O2a' | U23 | 2 | 0 |
| O3b | U11 | 1 | 0.033(8) |
| O3b | U22 | 1 | 0.108(8) |
| O3b | U33 | 1 | 0.018(6) |
| O3b | U12 | 1 | -0.019(6) |
| O3b | U13 | 1 | 0.024(5) |
| O3b | U23 | 1 | 0.019(5) |
| O3b | U11 | 2 | 0 |
| O3b | U22 | 2 | 0 |
| O3b | U33 | 2 | 0 |
| O3b | U12 | 2 | 0 |
| O3b | U13 | 2 | 0 |
| O3b | U23 | 2 | 0 |
v
Chemical data
Structural Formula Sum: B2 O5 Sr2 [ Help ]
Formula weight: 276.9 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Space group name (H-M): P 1 21/c 1 [ Help ]
Space group name (Hall): -P 2ycb [ Help ]
Space group nb.: 14 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x,y+1/2,-z+1/2 |
| 3 | -x,-y,-z |
| 4 | x,-y+1/2,z+1/2 |
a: 3.9125 Å [ Help ]
b: 5.3699 Å [ Help ]
c: 11.8732 Å [ Help ]
α: 90 ° [ Help ]
β: 91.849 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 249.3229 Å3 [ Help ]
Z: 2 [ Help ]
Cell determination reflection Nb.: 939 [ Help ]
θ(min) for cell determination: 4.15 ° [ Help ]
θ(max) for cell determination: 27.16 ° [ Help ]
Cell measurement temperature: 668 K [ Help ]
μ: 21.613 mm-1 [ Help ]
Absorption correction type: analytical [ Help ]
Absorption correction remarks: CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]
Minimum transmission factor: 0.103 [ Help ]
Maximum transmission factor: 0.773 [ Help ]
Refinement details
Total nb. of reflections: 572 [ Help ]
Nb. of observed reflections: 463 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0299 [ Help ]
wR(obs): 0.0306 [ Help ]
R(all): 0.0443 [ Help ]
wR(all): 0.0355 [ Help ]
S(all): 1.25 [ Help ]
S(obs): 1.22 [ Help ]
Nb. of reflections: 572 [ Help ]
Nb. of parameters: 56 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Δ/σ(max): 0.0038 [ Help ]
Δ/σ(mean): 0.0003 [ Help ]
Δρ(max): 0.59 e_Å-3 [ Help ]
Δρ(min): -0.51 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 50(50) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sr | Sr | 1.23349(13) | 0.90193(10) | 0.35875(5) | Uani | 0.0300(2) | 4 | 1 | d | ? | ? | ? |
| O1 | O | 1.2538(11) | 0.4053(8) | 0.6668(4) | Uani | 0.0435(16) | 4 | 1 | d | ? | ? | ? |
| O2 | O | 0.763(7) | 0.325(5) | 0.8816(15) | Uani | 0.044(6) | 4 | 0.5 | d | ? | ? | ? |
| O2' | O | 0.731(6) | 0.312(5) | 0.9255(13) | Uani | 0.030(5) | 4 | 0.5 | d | ? | ? | ? |
| O3 | O | 0.527(5) | 0.5691(16) | 0.4976(13) | Uani | 0.058(4) | 4 | 0.5 | d | ? | ? | ? |
| B | B | 1.3272(17) | 0.5774(12) | 0.5902(6) | Uani | 0.024(2) | 4 | 1 | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Sr | Sr | 0.0193(4) | 0.0256(4) | 0.0449(5) | -0.0020(2) | 0.0004(3) | 0.0076(3) |
| O1 | O | 0.044(3) | 0.040(3) | 0.046(3) | -0.015(2) | 0.001(2) | 0.014(2) |
| O2 | O | 0.033(7) | 0.015(5) | 0.084(16) | 0.001(4) | 0.015(12) | 0.015(11) |
| O2' | O | 0.024(8) | 0.022(6) | 0.043(9) | 0.000(5) | -0.002(7) | 0.010(7) |
| O3 | O | 0.090(9) | 0.048(8) | 0.039(5) | -0.008(9) | 0.044(5) | -0.003(8) |
| B | B | 0.019(3) | 0.025(3) | 0.027(4) | 0.003(3) | 0.002(3) | 0.002(3) |