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The ordered perovskite Sr2YTaO6, distrontium yttrium tantalum hexaoxide, has been reported as showing an unusual triclinic structure, at odds with the results from a recent group-theoretical analysis. A new investigation establishes that Sr2YTaO6 and the isostructural Sr2YNbO6, distrontium yttrium niobium hexaoxide, in fact both adopt the commonly occurring monoclinic structure, with the space-group symmetry P21/n.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768105012395/ws5023sup1.cif
Contains datablocks double_perovskite_Sr2YNbO6, double_perovskite_Sr2YTaO6, publication

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768105012395/ws5023Sr2YNbO6_XRDsup2.rtv
X-ray powder data

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768105012395/ws5023Sr2YTaO6_NDsup3.rtv
Neutron powder data

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768105012395/ws5023Sr2YTaO6_XRDsup4.rtv
X-ray powder data

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768105012395/ws5023Sr2YNbO6_NDsup5.rtv
Time-of-flight neutron data

Computing details top

Program(s) used to refine structure: GSAS for double_perovskite_Sr2YNbO6; Rietica for double_perovskite_Sr2YTaO6.

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
(double_perovskite_Sr2YNbO6) top
Crystal data top
NbO6Sr2Yβ = 90.166 (1)°
Mr = 453.05V = 280.94 (1) Å3
Monoclinic, P21/nZ = 2
a = 5.81174 (5) ÅNeutron radiation, λ = ? Å
b = 5.86444 (5) ÅT = 293 K
c = 8.24541 (7) Å × × mm
Data collection top
HRPD
diffractometer
h = ??
Radiation source: ISISk = ??
time–of–flight scansl = ??
Refinement top
Least-squares matrix: full0 restraints
S = 1.84(Δ/σ)max = 0.03
42 parameters
Crystal data top
NbO6Sr2Yβ = 90.166 (1)°
Mr = 453.05V = 280.94 (1) Å3
Monoclinic, P21/nZ = 2
a = 5.81174 (5) ÅNeutron radiation, λ = ? Å
b = 5.86444 (5) ÅT = 293 K
c = 8.24541 (7) Å × × mm
Data collection top
HRPD
diffractometer
Refinement top
S = 1.840 restraints
42 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
SR0.0067 (3)0.46802 (16)0.2512 (3)0.0166 (3)*
NB0.00.00.50.0121 (6)*
Y0.00.00.00.0108 (5)*
O10.0765 (3)0.0206 (2)0.2646 (3)0.0165 (4)*
O20.2263 (3)0.3032 (3)0.0384 (2)0.0151 (6)*
O30.3048 (3)0.7743 (3)0.0429 (2)0.0173 (6)*
Geometric parameters (Å, º) top
SR—SRi4.073 (3)NB—O2iii1.9991 (17)
SR—SRii4.073 (3)NB—O2viii1.9991 (17)
SR—SRiii4.183 (3)NB—O31.996 (2)
SR—SRiv4.183 (3)NB—O3xi1.996 (2)
SR—SRv4.160 (5)Y—SRx3.7442 (17)
SR—SRvi4.120 (5)Y—SR3.4381 (17)
SR—NB3.4262 (18)Y—SRi3.5352 (18)
SR—NBvii3.7333 (16)Y—SRiii3.589 (2)
SR—NBii3.537 (2)Y—SRxiii3.4381 (17)
SR—NBiv3.6099 (18)Y—SRv3.7442 (17)
SR—Y3.4381 (17)Y—SRxiv3.589 (2)
SR—Yvii3.7442 (17)Y—SRxv3.5352 (18)
SR—Yii3.5352 (18)Y—O12.2343 (16)
SR—Yiv3.589 (2)Y—O1xiii2.2343 (16)
SR—O12.913 (3)Y—O2x2.2402 (16)
SR—O1v2.548 (3)Y—O2v2.2402 (16)
SR—O1viii2.822 (3)Y—O32.229 (2)
SR—O2iii2.904 (3)Y—O3xiii2.229 (2)
SR—O2v2.820 (3)O1—SR2.913 (3)
SR—O2ix2.525 (3)O1—SRv2.548 (3)
SR—O32.6698 (15)O1—SRxv2.822 (3)
SR—O3vii3.2772 (15)O1—NBiv1.9897 (16)
SR—O3ii3.328 (2)O1—Y2.2343 (16)
SR—O3iv2.523 (2)O2—SRiv2.904 (3)
NB—SRx3.7333 (16)O2—SRv2.820 (3)
NB—SR3.4262 (18)O2—SRxvi2.525 (3)
NB—SRi3.537 (2)O2—NBiv1.9991 (17)
NB—SRiii3.6099 (18)O2—Yvii2.2402 (16)
NB—SRxi3.4262 (18)O3—SRx3.2772 (15)
NB—SRvi3.7333 (16)O3—SR2.6698 (15)
NB—SRviii3.6099 (18)O3—SRi3.328 (2)
NB—SRxii3.537 (2)O3—SRiii2.523 (2)
NB—O1iii1.9897 (16)O3—NB1.996 (2)
NB—O1viii1.9897 (16)O3—Y2.229 (2)
SRi—SR—SRii92.05 (7)O1xvii—SR—O2xviii71.54 (8)
SRi—SR—SRiii89.476 (2)O1xvii—SR—O361.35 (6)
SRi—SR—SRiv178.37 (7)O1xvii—SR—O3iv130.35 (9)
SRi—SR—SRv94.30 (10)O2iii—SR—O2v123.59 (4)
SRi—SR—SRvi94.67 (8)O2iii—SR—O2xviii81.50 (9)
SRi—SR—NB55.47 (4)O2iii—SR—O360.58 (6)
SRi—SR—NBii58.24 (6)O2iii—SR—O3iv72.09 (8)
SRi—SR—NBiv127.02 (7)O2v—SR—O2xviii116.35 (8)
SRi—SR—Y55.37 (4)O2v—SR—O368.96 (6)
SRi—SR—Yvii127.24 (9)O2v—SR—O3iv129.59 (9)
SRi—SR—Yii58.45 (5)O2xviii—SR—O3129.71 (12)
SRi—SR—Yiv127.51 (8)O2xviii—SR—O3iv113.18 (9)
SRi—SR—O194.69 (7)O3—SR—O3iv86.72 (6)
SRi—SR—O1v91.67 (10)SR—NB—SRi71.59 (3)
SRi—SR—O1xvii38.22 (6)SR—NB—SRiii72.90 (4)
SRi—SR—O2iii90.08 (7)SR—NB—SRxi179.9802
SRi—SR—O2v37.73 (6)SR—NB—SRviii107.10 (4)
SRi—SR—O2xviii97.54 (8)SR—NB—SRxii108.41 (3)
SRi—SR—O354.45 (3)SR—NB—O1iii124.56 (6)
SRi—SR—O3iv140.88 (5)SR—NB—O1xvii55.44 (6)
SRii—SR—SRiii178.37 (7)SR—NB—O2iii57.80 (7)
SRii—SR—SRiv89.476 (2)SR—NB—O2xvii122.20 (7)
SRii—SR—SRv86.86 (9)SR—NB—O351.07 (5)
SRii—SR—SRvi87.16 (7)SR—NB—O3xi128.93 (5)
SRii—SR—NB125.87 (8)SRi—NB—SRiii108.82 (7)
SRii—SR—NBii52.94 (6)SRi—NB—SRxi108.41 (3)
SRii—SR—NBiv121.83 (7)SRi—NB—SRviii71.18 (7)
SRii—SR—Y125.49 (10)SRi—NB—SRxii180.0
SRii—SR—Yvii53.57 (3)SRi—NB—O1iii135.13 (6)
SRii—SR—Yii53.16 (4)SRi—NB—O1xvii44.87 (6)
SRii—SR—Yiv122.26 (7)SRi—NB—O2iii127.22 (6)
SRii—SR—O1124.00 (11)SRi—NB—O2xvii52.78 (6)
SRii—SR—O1v43.24 (6)SRi—NB—O367.43 (5)
SRii—SR—O1xvii91.46 (7)SRi—NB—O3xi112.57 (5)
SRii—SR—O2iii124.35 (10)SRiii—NB—SRxi107.10 (4)
SRii—SR—O2v86.23 (9)SRiii—NB—SRviii179.9657
SRii—SR—O2xviii43.12 (6)SRiii—NB—SRxii71.18 (7)
SRii—SR—O3146.40 (8)SRiii—NB—O1iii53.69 (6)
SRii—SR—O3iv126.87 (5)SRiii—NB—O1xvii126.31 (6)
SRiii—SR—SRiv88.99 (7)SRiii—NB—O2iii71.33 (5)
SRiii—SR—SRv92.47 (8)SRiii—NB—O2xvii108.67 (5)
SRiii—SR—SRvi93.27 (10)SRiii—NB—O342.35 (6)
SRiii—SR—NB55.58 (4)SRiii—NB—O3xi137.65 (6)
SRiii—SR—NBii127.69 (8)SRxi—NB—SRviii72.90 (4)
SRiii—SR—NBiv56.68 (4)SRxi—NB—SRxii71.59 (3)
SRiii—SR—Y55.15 (3)SRxi—NB—O1iii55.44 (6)
SRiii—SR—Yvii124.94 (7)SRxi—NB—O1xvii124.56 (6)
SRiii—SR—Yii128.29 (7)SRxi—NB—O2iii122.20 (7)
SRiii—SR—Yiv56.99 (6)SRxi—NB—O2xvii57.80 (7)
SRiii—SR—O155.28 (6)SRxi—NB—O3128.93 (5)
SRiii—SR—O1v136.17 (12)SRxi—NB—O3xi51.07 (5)
SRiii—SR—O1xvii90.09 (5)SRviii—NB—SRxii108.82 (7)
SRiii—SR—O2iii56.18 (7)SRxvii—NB—O1iii126.31 (6)
SRiii—SR—O2v94.65 (6)SRxvii—NB—O1xvii53.69 (6)
SRiii—SR—O2xviii137.17 (13)SRxvii—NB—O2iii108.67 (5)
SRiii—SR—O335.17 (3)SRxvii—NB—O2xvii71.33 (5)
SRiii—SR—O3iv51.56 (5)SRxvii—NB—O3137.65 (6)
SRiv—SR—SRv85.23 (7)SRxvii—NB—O3xi42.35 (6)
SRiv—SR—SRvi85.96 (8)SRxix—NB—O1iii44.87 (6)
SRiv—SR—NB123.87 (9)SRxix—NB—O1xvii135.13 (6)
SRiv—SR—NBii122.49 (7)SRxix—NB—O2iii52.78 (6)
SRiv—SR—NBiv51.53 (4)SRxix—NB—O2xvii127.22 (6)
SRiv—SR—Y123.18 (8)SRxix—NB—O3112.57 (5)
SRiv—SR—Yvii53.49 (3)SRxix—NB—O3xi67.43 (5)
SRiv—SR—Yii123.04 (6)O1iii—NB—O1xvii180.0
SRiv—SR—Yiv51.83 (5)O1iii—NB—O2iii89.17 (10)
SRiv—SR—O184.00 (7)O1iii—NB—O2xvii90.83 (10)
SRiv—SR—O1v89.07 (6)O1iii—NB—O390.54 (8)
SRiv—SR—O1xvii142.31 (12)O1iii—NB—O3xi89.46 (8)
SRiv—SR—O2iii89.52 (9)O1xvii—NB—O2iii90.83 (10)
SRiv—SR—O2v141.93 (12)O1xvii—NB—O2xvii89.17 (10)
SRiv—SR—O2xviii83.96 (6)O1xvii—NB—O389.46 (8)
SRiv—SR—O3124.04 (8)O1xvii—NB—O3xi90.54 (8)
SRiv—SR—O3iv37.55 (5)O2iii—NB—O2xvii180.0
SRv—SR—SRvi169.39 (5)O2iii—NB—O389.75 (7)
SRv—SR—NB131.92 (5)O2iii—NB—O3xi90.25 (7)
SRv—SR—NBii55.23 (5)O2xvii—NB—O390.25 (7)
SRv—SR—NBiv53.59 (4)O2xvii—NB—O3xi89.75 (7)
SRv—SR—Y58.12 (4)O3—NB—O3xi180.0
SRv—SR—Yvii51.24 (3)SRx—Y—SR109.36 (7)
SRv—SR—Yii126.19 (8)SRx—Y—SRi67.98 (4)
SRv—SR—Yiv123.15 (7)SRx—Y—SRiii69.52 (3)
SRv—SR—O137.23 (5)SRx—Y—SRxiii70.64 (7)
SRv—SR—O1v43.75 (7)SRx—Y—SRv180.0
SRv—SR—O1xvii132.45 (9)SRx—Y—SRxiv110.48 (3)
SRv—SR—O2iii148.34 (7)SRx—Y—SRxv112.02 (4)
SRv—SR—O2v56.79 (7)SRx—Y—O1138.43 (6)
SRv—SR—O2xviii128.68 (8)SRx—Y—O1xiii41.57 (6)
SRv—SR—O397.23 (9)SRx—Y—O2x66.72 (5)
SRv—SR—O3iv85.19 (7)SRx—Y—O2v113.28 (5)
SRvi—SR—NB58.44 (5)SRx—Y—O360.39 (5)
SRvi—SR—NBii126.24 (7)SRx—Y—O3xiii119.61 (5)
SRvi—SR—NBiv123.61 (8)SR—Y—SRi71.47 (3)
SRvi—SR—Y132.24 (6)SR—Y—SRiii73.03 (3)
SRvi—SR—Yvii118.34 (4)SR—Y—SRxiii179.9802
SRvi—SR—Yii55.27 (4)SR—Y—SRv70.64 (7)
SRvi—SR—Yiv54.06 (5)SR—Y—SRxiv106.97 (3)
SRvi—SR—O1147.01 (9)SR—Y—SRxv108.53 (3)
SRvi—SR—O1v130.22 (7)SR—Y—O157.18 (6)
SRvi—SR—O1xvii56.49 (5)SR—Y—O1xiii122.82 (6)
SRvi—SR—O2iii37.30 (5)SR—Y—O2x125.23 (6)
SRvi—SR—O2v131.45 (8)SR—Y—O2v54.77 (6)
SRvi—SR—O2xviii44.19 (6)SR—Y—O350.93 (5)
SRvi—SR—O392.59 (9)SR—Y—O3xiii129.07 (5)
SRvi—SR—O3iv91.40 (10)SRi—Y—SRiii109.33 (7)
NB—SR—NBii113.63 (4)SRi—Y—SRxiii108.53 (3)
NB—SR—NBiv112.16 (4)SRi—Y—SRv112.02 (4)
NB—SR—Y73.819 (18)SRi—Y—SRxiv70.67 (7)
NB—SR—Yvii176.57 (7)SRi—Y—SRxv180.0
NB—SR—Yii72.71 (4)SRi—Y—O1127.09 (5)
NB—SR—Yiv72.05 (5)SRi—Y—O1xiii52.91 (5)
NB—SR—O1102.74 (4)SRi—Y—O2x134.70 (5)
NB—SR—O1v146.99 (8)SRi—Y—O2v45.30 (5)
NB—SR—O1xvii35.50 (4)SRi—Y—O366.08 (6)
NB—SR—O2iii35.62 (4)SRi—Y—O3xiii113.92 (6)
NB—SR—O2v88.11 (5)SRiii—Y—SRxiii106.97 (3)
NB—SR—O2xviii94.64 (8)SRiii—Y—SRv110.48 (3)
NB—SR—O335.56 (6)SRiii—Y—SRxiv179.9802
NB—SR—O3iv96.85 (7)SRiii—Y—SRxv70.67 (7)
NBii—SR—NBiv108.82 (7)SRiii—Y—O168.91 (5)
NBii—SR—Y72.55 (5)SRiii—Y—O1xiii111.09 (5)
NBii—SR—Yvii69.00 (4)SRiii—Y—O2x53.95 (6)
NBii—SR—Yii71.31 (3)SRiii—Y—O2v126.05 (6)
NBii—SR—Yiv173.89 (3)SRiii—Y—O344.13 (4)
NBii—SR—O185.16 (7)SRiii—Y—O3xiii135.87 (4)
NBii—SR—O1v33.43 (5)SRxiii—Y—SRv109.36 (7)
NBii—SR—O1xvii86.77 (6)SRxiii—Y—SRxiv73.03 (3)
NBii—SR—O2iii146.14 (6)SRxiii—Y—SRxv71.47 (3)
NBii—SR—O2v34.37 (4)SRxiii—Y—O1122.82 (6)
NBii—SR—O2xviii90.54 (7)SRxiii—Y—O1xiii57.18 (6)
NBii—SR—O3102.87 (7)SRxiii—Y—O2x54.77 (6)
NBii—SR—O3iv139.91 (9)SRxiii—Y—O2v125.23 (6)
NBiv—SR—Y71.65 (4)SRxiii—Y—O3129.07 (5)
NBiv—SR—Yvii68.26 (3)SRxiii—Y—O3xiii50.93 (5)
NBiv—SR—Yii173.97 (3)SRv—Y—SRxiv69.52 (3)
NBiv—SR—Yiv69.87 (3)SRv—Y—SRxv67.98 (4)
NBiv—SR—O133.40 (4)SRv—Y—O141.57 (6)
NBiv—SR—O1v89.16 (7)SRv—Y—O1xiii138.43 (6)
NBiv—SR—O1xvii146.41 (5)SRv—Y—O2x113.28 (5)
NBiv—SR—O2iii99.63 (6)SRv—Y—O2v66.72 (5)
NBiv—SR—O2v100.23 (7)SRv—Y—O3119.61 (5)
NBiv—SR—O2xviii135.31 (6)SRv—Y—O3xiii60.39 (5)
NBiv—SR—O385.81 (6)SRxiv—Y—SRxv109.33 (7)
NBiv—SR—O3iv32.20 (5)SRxx—Y—O1111.09 (5)
Y—SR—Yvii109.36 (7)SRxx—Y—O1xiii68.91 (5)
Y—SR—Yii113.73 (4)SRxx—Y—O2x126.05 (6)
Y—SR—Yiv112.04 (4)SRxx—Y—O2v53.95 (6)
Y—SR—O140.13 (4)SRxx—Y—O3135.87 (4)
Y—SR—O1v90.68 (9)SRxx—Y—O3xiii44.13 (4)
Y—SR—O1xvii85.86 (5)SRxxi—Y—O152.91 (5)
Y—SR—O2iii100.46 (5)SRxxi—Y—O1xiii127.09 (5)
Y—SR—O2v40.46 (4)SRxxi—Y—O2x45.30 (5)
Y—SR—O2xviii152.65 (7)SRxxi—Y—O2v134.70 (5)
Y—SR—O340.39 (5)SRxxi—Y—O3113.92 (6)
Y—SR—O3iv93.06 (5)SRxxi—Y—O3xiii66.08 (6)
Yvii—SR—Yii106.65 (3)O1—Y—O1xiii180.0
Yvii—SR—Yiv105.24 (4)O1—Y—O2x88.94 (9)
Yvii—SR—O179.48 (6)O1—Y—O2v91.06 (9)
Yvii—SR—O1v35.58 (4)O1—Y—O388.84 (6)
Yvii—SR—O1xvii144.70 (6)O1—Y—O3xiii91.16 (6)
Yvii—SR—O2iii141.17 (7)O1xiii—Y—O2x91.06 (9)
Yvii—SR—O2v95.18 (8)O1xiii—Y—O2v88.94 (9)
Yvii—SR—O2xviii83.03 (5)O1xiii—Y—O391.16 (6)
Yvii—SR—O3147.07 (10)O1xiii—Y—O3xiii88.84 (6)
Yvii—SR—O3iv81.83 (5)O2x—Y—O2v179.972
Yii—SR—Yiv109.33 (7)O2x—Y—O391.78 (7)
Yii—SR—O1150.79 (7)O2x—Y—O3xiii88.22 (7)
Yii—SR—O1v88.07 (6)O2v—Y—O388.22 (7)
Yii—SR—O1xvii39.17 (4)O2v—Y—O3xiii91.78 (7)
Yii—SR—O2iii82.33 (6)O3—Y—O3xiii180.0
Yii—SR—O2v83.23 (5)SR—O1—SRv99.01 (9)
Yii—SR—O2xviii39.10 (5)SR—O1—SRxv161.55 (10)
Yii—SR—O3100.08 (7)SR—O1—NBiv92.91 (7)
Yii—SR—O3iv146.00 (10)SR—O1—Y82.69 (6)
Yiv—SR—O195.92 (6)SRv—O1—SRxv98.54 (7)
Yiv—SR—O1v140.77 (6)SRv—O1—NBiv101.70 (8)
Yiv—SR—O1xvii97.46 (7)SRv—O1—Y102.85 (7)
Yiv—SR—O2iii38.58 (4)SRxxi—O1—NBiv89.06 (7)
Yiv—SR—O2v151.17 (5)SRxxi—O1—Y87.92 (6)
Yiv—SR—O2xviii86.64 (8)NBiv—O1—Y155.44 (10)
Yiv—SR—O383.08 (6)SRiv—O2—SRv161.32 (10)
Yiv—SR—O3iv37.95 (6)SRiv—O2—SRxvi98.50 (9)
O1—SR—O1v80.99 (9)SRiv—O2—NBiv86.58 (7)
O1—SR—O1xvii125.08 (4)SRiv—O2—Yvii87.48 (7)
O1—SR—O2iii111.19 (6)SRv—O2—SRxvi99.15 (7)
O1—SR—O2v67.67 (7)SRv—O2—NBiv92.85 (8)
O1—SR—O2xviii162.39 (8)SRv—O2—Yvii84.78 (6)
O1—SR—O367.88 (7)SRxxii—O2—NBiv110.69 (7)
O1—SR—O3iv62.30 (6)SRxxii—O2—Yvii95.61 (7)
O1v—SR—O1xvii116.41 (7)NBiv—O2—Yvii153.62 (9)
O1v—SR—O2iii167.52 (10)SR—O3—SRiii107.28 (6)
O1v—SR—O2v62.63 (9)SR—O3—NB93.38 (9)
O1v—SR—O2xviii86.02 (6)SR—O3—Y88.68 (8)
O1v—SR—O3129.49 (12)SRiii—O3—NB105.45 (9)
O1v—SR—O3iv113.24 (8)SRiii—O3—Y97.91 (8)
O1xvii—SR—O2iii59.47 (6)NB—O3—Y154.74 (8)
O1xvii—SR—O2v75.67 (6)
Symmetry codes: (i) x1/2, y1/2, z+1/2; (ii) x1/2, y+1/2, z+1/2; (iii) x+1/2, y1/2, z+1/2; (iv) x+1/2, y+1/2, z+1/2; (v) x, y+1, z; (vi) x, y+1, z+1; (vii) x, y+1, z; (viii) x1/2, y+1/2, z+1/2; (ix) x1/2, y+3/2, z+1/2; (x) x, y1, z; (xi) x, y, z+1; (xii) x+1/2, y+1/2, z+1/2; (xiii) x, y, z; (xiv) x1/2, y+1/2, z1/2; (xv) x+1/2, y+1/2, z1/2; (xvi) x+1/2, y+3/2, z1/2; (xvii) x+1/2, y+3/2, z+3/2; (xviii) x+1/2, y+5/2, z+3/2; (xix) x+3/2, y+3/2, z+3/2; (xx) x+1/2, y+3/2, z+1/2; (xxi) x+3/2, y+3/2, z+1/2; (xxii) x+3/2, y+5/2, z+1/2.
(double_perovskite_Sr2YTaO6) top
Crystal data top
O6Sr2TaYβ = 90.1479 (7)°
Mr = ?V = 280.78 (1) Å3
Monoclinic, P21/nZ = 2
a = 5.81216 (5) ÅNeutron radiation, λ = 1.886 Å
b = 5.85937 (6) ÅT = 293 K
c = 8.24479 (8) Å × × mm
Data collection top
H1A
diffractometer
h = ??
Radiation source: HFBRk = ??
constant wavelength scansl = ??
Refinement top
Least-squares matrix: full33 parameters
S = 1.03
Crystal data top
O6Sr2TaYβ = 90.1479 (7)°
Mr = ?V = 280.78 (1) Å3
Monoclinic, P21/nZ = 2
a = 5.81216 (5) ÅNeutron radiation, λ = 1.886 Å
b = 5.85937 (6) ÅT = 293 K
c = 8.24479 (8) Å × × mm
Data collection top
H1A
diffractometer
Refinement top
S = 1.0333 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Sr0.0060 (3)0.4705 (2)0.2497 (3)0.0095 (2)*
Ta0.00.00.50.0005 (5)*
Y0.00.00.00.0047 (5)*
O10.0752 (3)0.0196 (2)0.2635 (3)0.0093 (4)*
O20.2274 (3)0.3016 (3)0.0384 (2)0.0087 (5)*
O30.3031 (3)0.7741 (3)0.041 (2)0.0074 (5)*

Experimental details

(double_perovskite_Sr2YNbO6)(double_perovskite_Sr2YTaO6)
Crystal data
Chemical formulaNbO6Sr2YO6Sr2TaY
Mr453.05?
Crystal system, space groupMonoclinic, P21/nMonoclinic, P21/n
Temperature (K)293293
a, b, c (Å)5.81174 (5), 5.86444 (5), 8.24541 (7)5.81216 (5), 5.85937 (6), 8.24479 (8)
β (°) 90.166 (1) 90.1479 (7)
V3)280.94 (1)280.78 (1)
Z22
Radiation typeNeutron, λ = ? ÅNeutron, λ = 1.886 Å
µ (mm1)??
Crystal size (mm) × × × ×
Data collection
DiffractometerHRPD
diffractometer
H1A
diffractometer
Absorption correction??
No. of measured, independent and
observed (?) reflections
?, ?, ? ?, ?, ?
Rint??
Refinement
R[F2 > 2σ(F2)], wR(F2), S ?, ?, 1.84 ?, ?, 1.03
No. of reflections??
No. of parameters4233
No. of restraints0?
Δρmax, Δρmin (e Å3)?, ??, ?

Computer programs: GSAS, Rietica.

 

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