Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768105012395/ws5023sup1.cif | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768105012395/ws5023Sr2YNbO6_XRDsup2.rtv | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768105012395/ws5023Sr2YTaO6_NDsup3.rtv | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768105012395/ws5023Sr2YTaO6_XRDsup4.rtv | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768105012395/ws5023Sr2YNbO6_NDsup5.rtv |
Program(s) used to refine structure: GSAS for double_perovskite_Sr2YNbO6; Rietica for double_perovskite_Sr2YTaO6.
NbO6Sr2Y | β = 90.166 (1)° |
Mr = 453.05 | V = 280.94 (1) Å3 |
Monoclinic, P21/n | Z = 2 |
a = 5.81174 (5) Å | Neutron radiation, λ = ? Å |
b = 5.86444 (5) Å | T = 293 K |
c = 8.24541 (7) Å | × × mm |
HRPD diffractometer | h = ?→? |
Radiation source: ISIS | k = ?→? |
time–of–flight scans | l = ?→? |
NbO6Sr2Y | β = 90.166 (1)° |
Mr = 453.05 | V = 280.94 (1) Å3 |
Monoclinic, P21/n | Z = 2 |
a = 5.81174 (5) Å | Neutron radiation, λ = ? Å |
b = 5.86444 (5) Å | T = 293 K |
c = 8.24541 (7) Å | × × mm |
x | y | z | Uiso*/Ueq | ||
SR | −0.0067 (3) | 0.46802 (16) | 0.2512 (3) | 0.0166 (3)* | |
NB | 0.0 | 0.0 | 0.5 | 0.0121 (6)* | |
Y | 0.0 | 0.0 | 0.0 | 0.0108 (5)* | |
O1 | 0.0765 (3) | 0.0206 (2) | 0.2646 (3) | 0.0165 (4)* | |
O2 | 0.2263 (3) | 0.3032 (3) | −0.0384 (2) | 0.0151 (6)* | |
O3 | 0.3048 (3) | 0.7743 (3) | −0.0429 (2) | 0.0173 (6)* |
SR—SRi | 4.073 (3) | NB—O2iii | 1.9991 (17) |
SR—SRii | 4.073 (3) | NB—O2viii | 1.9991 (17) |
SR—SRiii | 4.183 (3) | NB—O3 | 1.996 (2) |
SR—SRiv | 4.183 (3) | NB—O3xi | 1.996 (2) |
SR—SRv | 4.160 (5) | Y—SRx | 3.7442 (17) |
SR—SRvi | 4.120 (5) | Y—SR | 3.4381 (17) |
SR—NB | 3.4262 (18) | Y—SRi | 3.5352 (18) |
SR—NBvii | 3.7333 (16) | Y—SRiii | 3.589 (2) |
SR—NBii | 3.537 (2) | Y—SRxiii | 3.4381 (17) |
SR—NBiv | 3.6099 (18) | Y—SRv | 3.7442 (17) |
SR—Y | 3.4381 (17) | Y—SRxiv | 3.589 (2) |
SR—Yvii | 3.7442 (17) | Y—SRxv | 3.5352 (18) |
SR—Yii | 3.5352 (18) | Y—O1 | 2.2343 (16) |
SR—Yiv | 3.589 (2) | Y—O1xiii | 2.2343 (16) |
SR—O1 | 2.913 (3) | Y—O2x | 2.2402 (16) |
SR—O1v | 2.548 (3) | Y—O2v | 2.2402 (16) |
SR—O1viii | 2.822 (3) | Y—O3 | 2.229 (2) |
SR—O2iii | 2.904 (3) | Y—O3xiii | 2.229 (2) |
SR—O2v | 2.820 (3) | O1—SR | 2.913 (3) |
SR—O2ix | 2.525 (3) | O1—SRv | 2.548 (3) |
SR—O3 | 2.6698 (15) | O1—SRxv | 2.822 (3) |
SR—O3vii | 3.2772 (15) | O1—NBiv | 1.9897 (16) |
SR—O3ii | 3.328 (2) | O1—Y | 2.2343 (16) |
SR—O3iv | 2.523 (2) | O2—SRiv | 2.904 (3) |
NB—SRx | 3.7333 (16) | O2—SRv | 2.820 (3) |
NB—SR | 3.4262 (18) | O2—SRxvi | 2.525 (3) |
NB—SRi | 3.537 (2) | O2—NBiv | 1.9991 (17) |
NB—SRiii | 3.6099 (18) | O2—Yvii | 2.2402 (16) |
NB—SRxi | 3.4262 (18) | O3—SRx | 3.2772 (15) |
NB—SRvi | 3.7333 (16) | O3—SR | 2.6698 (15) |
NB—SRviii | 3.6099 (18) | O3—SRi | 3.328 (2) |
NB—SRxii | 3.537 (2) | O3—SRiii | 2.523 (2) |
NB—O1iii | 1.9897 (16) | O3—NB | 1.996 (2) |
NB—O1viii | 1.9897 (16) | O3—Y | 2.229 (2) |
SRi—SR—SRii | 92.05 (7) | O1xvii—SR—O2xviii | 71.54 (8) |
SRi—SR—SRiii | 89.476 (2) | O1xvii—SR—O3 | 61.35 (6) |
SRi—SR—SRiv | 178.37 (7) | O1xvii—SR—O3iv | 130.35 (9) |
SRi—SR—SRv | 94.30 (10) | O2iii—SR—O2v | 123.59 (4) |
SRi—SR—SRvi | 94.67 (8) | O2iii—SR—O2xviii | 81.50 (9) |
SRi—SR—NB | 55.47 (4) | O2iii—SR—O3 | 60.58 (6) |
SRi—SR—NBii | 58.24 (6) | O2iii—SR—O3iv | 72.09 (8) |
SRi—SR—NBiv | 127.02 (7) | O2v—SR—O2xviii | 116.35 (8) |
SRi—SR—Y | 55.37 (4) | O2v—SR—O3 | 68.96 (6) |
SRi—SR—Yvii | 127.24 (9) | O2v—SR—O3iv | 129.59 (9) |
SRi—SR—Yii | 58.45 (5) | O2xviii—SR—O3 | 129.71 (12) |
SRi—SR—Yiv | 127.51 (8) | O2xviii—SR—O3iv | 113.18 (9) |
SRi—SR—O1 | 94.69 (7) | O3—SR—O3iv | 86.72 (6) |
SRi—SR—O1v | 91.67 (10) | SR—NB—SRi | 71.59 (3) |
SRi—SR—O1xvii | 38.22 (6) | SR—NB—SRiii | 72.90 (4) |
SRi—SR—O2iii | 90.08 (7) | SR—NB—SRxi | 179.9802 |
SRi—SR—O2v | 37.73 (6) | SR—NB—SRviii | 107.10 (4) |
SRi—SR—O2xviii | 97.54 (8) | SR—NB—SRxii | 108.41 (3) |
SRi—SR—O3 | 54.45 (3) | SR—NB—O1iii | 124.56 (6) |
SRi—SR—O3iv | 140.88 (5) | SR—NB—O1xvii | 55.44 (6) |
SRii—SR—SRiii | 178.37 (7) | SR—NB—O2iii | 57.80 (7) |
SRii—SR—SRiv | 89.476 (2) | SR—NB—O2xvii | 122.20 (7) |
SRii—SR—SRv | 86.86 (9) | SR—NB—O3 | 51.07 (5) |
SRii—SR—SRvi | 87.16 (7) | SR—NB—O3xi | 128.93 (5) |
SRii—SR—NB | 125.87 (8) | SRi—NB—SRiii | 108.82 (7) |
SRii—SR—NBii | 52.94 (6) | SRi—NB—SRxi | 108.41 (3) |
SRii—SR—NBiv | 121.83 (7) | SRi—NB—SRviii | 71.18 (7) |
SRii—SR—Y | 125.49 (10) | SRi—NB—SRxii | 180.0 |
SRii—SR—Yvii | 53.57 (3) | SRi—NB—O1iii | 135.13 (6) |
SRii—SR—Yii | 53.16 (4) | SRi—NB—O1xvii | 44.87 (6) |
SRii—SR—Yiv | 122.26 (7) | SRi—NB—O2iii | 127.22 (6) |
SRii—SR—O1 | 124.00 (11) | SRi—NB—O2xvii | 52.78 (6) |
SRii—SR—O1v | 43.24 (6) | SRi—NB—O3 | 67.43 (5) |
SRii—SR—O1xvii | 91.46 (7) | SRi—NB—O3xi | 112.57 (5) |
SRii—SR—O2iii | 124.35 (10) | SRiii—NB—SRxi | 107.10 (4) |
SRii—SR—O2v | 86.23 (9) | SRiii—NB—SRviii | 179.9657 |
SRii—SR—O2xviii | 43.12 (6) | SRiii—NB—SRxii | 71.18 (7) |
SRii—SR—O3 | 146.40 (8) | SRiii—NB—O1iii | 53.69 (6) |
SRii—SR—O3iv | 126.87 (5) | SRiii—NB—O1xvii | 126.31 (6) |
SRiii—SR—SRiv | 88.99 (7) | SRiii—NB—O2iii | 71.33 (5) |
SRiii—SR—SRv | 92.47 (8) | SRiii—NB—O2xvii | 108.67 (5) |
SRiii—SR—SRvi | 93.27 (10) | SRiii—NB—O3 | 42.35 (6) |
SRiii—SR—NB | 55.58 (4) | SRiii—NB—O3xi | 137.65 (6) |
SRiii—SR—NBii | 127.69 (8) | SRxi—NB—SRviii | 72.90 (4) |
SRiii—SR—NBiv | 56.68 (4) | SRxi—NB—SRxii | 71.59 (3) |
SRiii—SR—Y | 55.15 (3) | SRxi—NB—O1iii | 55.44 (6) |
SRiii—SR—Yvii | 124.94 (7) | SRxi—NB—O1xvii | 124.56 (6) |
SRiii—SR—Yii | 128.29 (7) | SRxi—NB—O2iii | 122.20 (7) |
SRiii—SR—Yiv | 56.99 (6) | SRxi—NB—O2xvii | 57.80 (7) |
SRiii—SR—O1 | 55.28 (6) | SRxi—NB—O3 | 128.93 (5) |
SRiii—SR—O1v | 136.17 (12) | SRxi—NB—O3xi | 51.07 (5) |
SRiii—SR—O1xvii | 90.09 (5) | SRviii—NB—SRxii | 108.82 (7) |
SRiii—SR—O2iii | 56.18 (7) | SRxvii—NB—O1iii | 126.31 (6) |
SRiii—SR—O2v | 94.65 (6) | SRxvii—NB—O1xvii | 53.69 (6) |
SRiii—SR—O2xviii | 137.17 (13) | SRxvii—NB—O2iii | 108.67 (5) |
SRiii—SR—O3 | 35.17 (3) | SRxvii—NB—O2xvii | 71.33 (5) |
SRiii—SR—O3iv | 51.56 (5) | SRxvii—NB—O3 | 137.65 (6) |
SRiv—SR—SRv | 85.23 (7) | SRxvii—NB—O3xi | 42.35 (6) |
SRiv—SR—SRvi | 85.96 (8) | SRxix—NB—O1iii | 44.87 (6) |
SRiv—SR—NB | 123.87 (9) | SRxix—NB—O1xvii | 135.13 (6) |
SRiv—SR—NBii | 122.49 (7) | SRxix—NB—O2iii | 52.78 (6) |
SRiv—SR—NBiv | 51.53 (4) | SRxix—NB—O2xvii | 127.22 (6) |
SRiv—SR—Y | 123.18 (8) | SRxix—NB—O3 | 112.57 (5) |
SRiv—SR—Yvii | 53.49 (3) | SRxix—NB—O3xi | 67.43 (5) |
SRiv—SR—Yii | 123.04 (6) | O1iii—NB—O1xvii | 180.0 |
SRiv—SR—Yiv | 51.83 (5) | O1iii—NB—O2iii | 89.17 (10) |
SRiv—SR—O1 | 84.00 (7) | O1iii—NB—O2xvii | 90.83 (10) |
SRiv—SR—O1v | 89.07 (6) | O1iii—NB—O3 | 90.54 (8) |
SRiv—SR—O1xvii | 142.31 (12) | O1iii—NB—O3xi | 89.46 (8) |
SRiv—SR—O2iii | 89.52 (9) | O1xvii—NB—O2iii | 90.83 (10) |
SRiv—SR—O2v | 141.93 (12) | O1xvii—NB—O2xvii | 89.17 (10) |
SRiv—SR—O2xviii | 83.96 (6) | O1xvii—NB—O3 | 89.46 (8) |
SRiv—SR—O3 | 124.04 (8) | O1xvii—NB—O3xi | 90.54 (8) |
SRiv—SR—O3iv | 37.55 (5) | O2iii—NB—O2xvii | 180.0 |
SRv—SR—SRvi | 169.39 (5) | O2iii—NB—O3 | 89.75 (7) |
SRv—SR—NB | 131.92 (5) | O2iii—NB—O3xi | 90.25 (7) |
SRv—SR—NBii | 55.23 (5) | O2xvii—NB—O3 | 90.25 (7) |
SRv—SR—NBiv | 53.59 (4) | O2xvii—NB—O3xi | 89.75 (7) |
SRv—SR—Y | 58.12 (4) | O3—NB—O3xi | 180.0 |
SRv—SR—Yvii | 51.24 (3) | SRx—Y—SR | 109.36 (7) |
SRv—SR—Yii | 126.19 (8) | SRx—Y—SRi | 67.98 (4) |
SRv—SR—Yiv | 123.15 (7) | SRx—Y—SRiii | 69.52 (3) |
SRv—SR—O1 | 37.23 (5) | SRx—Y—SRxiii | 70.64 (7) |
SRv—SR—O1v | 43.75 (7) | SRx—Y—SRv | 180.0 |
SRv—SR—O1xvii | 132.45 (9) | SRx—Y—SRxiv | 110.48 (3) |
SRv—SR—O2iii | 148.34 (7) | SRx—Y—SRxv | 112.02 (4) |
SRv—SR—O2v | 56.79 (7) | SRx—Y—O1 | 138.43 (6) |
SRv—SR—O2xviii | 128.68 (8) | SRx—Y—O1xiii | 41.57 (6) |
SRv—SR—O3 | 97.23 (9) | SRx—Y—O2x | 66.72 (5) |
SRv—SR—O3iv | 85.19 (7) | SRx—Y—O2v | 113.28 (5) |
SRvi—SR—NB | 58.44 (5) | SRx—Y—O3 | 60.39 (5) |
SRvi—SR—NBii | 126.24 (7) | SRx—Y—O3xiii | 119.61 (5) |
SRvi—SR—NBiv | 123.61 (8) | SR—Y—SRi | 71.47 (3) |
SRvi—SR—Y | 132.24 (6) | SR—Y—SRiii | 73.03 (3) |
SRvi—SR—Yvii | 118.34 (4) | SR—Y—SRxiii | 179.9802 |
SRvi—SR—Yii | 55.27 (4) | SR—Y—SRv | 70.64 (7) |
SRvi—SR—Yiv | 54.06 (5) | SR—Y—SRxiv | 106.97 (3) |
SRvi—SR—O1 | 147.01 (9) | SR—Y—SRxv | 108.53 (3) |
SRvi—SR—O1v | 130.22 (7) | SR—Y—O1 | 57.18 (6) |
SRvi—SR—O1xvii | 56.49 (5) | SR—Y—O1xiii | 122.82 (6) |
SRvi—SR—O2iii | 37.30 (5) | SR—Y—O2x | 125.23 (6) |
SRvi—SR—O2v | 131.45 (8) | SR—Y—O2v | 54.77 (6) |
SRvi—SR—O2xviii | 44.19 (6) | SR—Y—O3 | 50.93 (5) |
SRvi—SR—O3 | 92.59 (9) | SR—Y—O3xiii | 129.07 (5) |
SRvi—SR—O3iv | 91.40 (10) | SRi—Y—SRiii | 109.33 (7) |
NB—SR—NBii | 113.63 (4) | SRi—Y—SRxiii | 108.53 (3) |
NB—SR—NBiv | 112.16 (4) | SRi—Y—SRv | 112.02 (4) |
NB—SR—Y | 73.819 (18) | SRi—Y—SRxiv | 70.67 (7) |
NB—SR—Yvii | 176.57 (7) | SRi—Y—SRxv | 180.0 |
NB—SR—Yii | 72.71 (4) | SRi—Y—O1 | 127.09 (5) |
NB—SR—Yiv | 72.05 (5) | SRi—Y—O1xiii | 52.91 (5) |
NB—SR—O1 | 102.74 (4) | SRi—Y—O2x | 134.70 (5) |
NB—SR—O1v | 146.99 (8) | SRi—Y—O2v | 45.30 (5) |
NB—SR—O1xvii | 35.50 (4) | SRi—Y—O3 | 66.08 (6) |
NB—SR—O2iii | 35.62 (4) | SRi—Y—O3xiii | 113.92 (6) |
NB—SR—O2v | 88.11 (5) | SRiii—Y—SRxiii | 106.97 (3) |
NB—SR—O2xviii | 94.64 (8) | SRiii—Y—SRv | 110.48 (3) |
NB—SR—O3 | 35.56 (6) | SRiii—Y—SRxiv | 179.9802 |
NB—SR—O3iv | 96.85 (7) | SRiii—Y—SRxv | 70.67 (7) |
NBii—SR—NBiv | 108.82 (7) | SRiii—Y—O1 | 68.91 (5) |
NBii—SR—Y | 72.55 (5) | SRiii—Y—O1xiii | 111.09 (5) |
NBii—SR—Yvii | 69.00 (4) | SRiii—Y—O2x | 53.95 (6) |
NBii—SR—Yii | 71.31 (3) | SRiii—Y—O2v | 126.05 (6) |
NBii—SR—Yiv | 173.89 (3) | SRiii—Y—O3 | 44.13 (4) |
NBii—SR—O1 | 85.16 (7) | SRiii—Y—O3xiii | 135.87 (4) |
NBii—SR—O1v | 33.43 (5) | SRxiii—Y—SRv | 109.36 (7) |
NBii—SR—O1xvii | 86.77 (6) | SRxiii—Y—SRxiv | 73.03 (3) |
NBii—SR—O2iii | 146.14 (6) | SRxiii—Y—SRxv | 71.47 (3) |
NBii—SR—O2v | 34.37 (4) | SRxiii—Y—O1 | 122.82 (6) |
NBii—SR—O2xviii | 90.54 (7) | SRxiii—Y—O1xiii | 57.18 (6) |
NBii—SR—O3 | 102.87 (7) | SRxiii—Y—O2x | 54.77 (6) |
NBii—SR—O3iv | 139.91 (9) | SRxiii—Y—O2v | 125.23 (6) |
NBiv—SR—Y | 71.65 (4) | SRxiii—Y—O3 | 129.07 (5) |
NBiv—SR—Yvii | 68.26 (3) | SRxiii—Y—O3xiii | 50.93 (5) |
NBiv—SR—Yii | 173.97 (3) | SRv—Y—SRxiv | 69.52 (3) |
NBiv—SR—Yiv | 69.87 (3) | SRv—Y—SRxv | 67.98 (4) |
NBiv—SR—O1 | 33.40 (4) | SRv—Y—O1 | 41.57 (6) |
NBiv—SR—O1v | 89.16 (7) | SRv—Y—O1xiii | 138.43 (6) |
NBiv—SR—O1xvii | 146.41 (5) | SRv—Y—O2x | 113.28 (5) |
NBiv—SR—O2iii | 99.63 (6) | SRv—Y—O2v | 66.72 (5) |
NBiv—SR—O2v | 100.23 (7) | SRv—Y—O3 | 119.61 (5) |
NBiv—SR—O2xviii | 135.31 (6) | SRv—Y—O3xiii | 60.39 (5) |
NBiv—SR—O3 | 85.81 (6) | SRxiv—Y—SRxv | 109.33 (7) |
NBiv—SR—O3iv | 32.20 (5) | SRxx—Y—O1 | 111.09 (5) |
Y—SR—Yvii | 109.36 (7) | SRxx—Y—O1xiii | 68.91 (5) |
Y—SR—Yii | 113.73 (4) | SRxx—Y—O2x | 126.05 (6) |
Y—SR—Yiv | 112.04 (4) | SRxx—Y—O2v | 53.95 (6) |
Y—SR—O1 | 40.13 (4) | SRxx—Y—O3 | 135.87 (4) |
Y—SR—O1v | 90.68 (9) | SRxx—Y—O3xiii | 44.13 (4) |
Y—SR—O1xvii | 85.86 (5) | SRxxi—Y—O1 | 52.91 (5) |
Y—SR—O2iii | 100.46 (5) | SRxxi—Y—O1xiii | 127.09 (5) |
Y—SR—O2v | 40.46 (4) | SRxxi—Y—O2x | 45.30 (5) |
Y—SR—O2xviii | 152.65 (7) | SRxxi—Y—O2v | 134.70 (5) |
Y—SR—O3 | 40.39 (5) | SRxxi—Y—O3 | 113.92 (6) |
Y—SR—O3iv | 93.06 (5) | SRxxi—Y—O3xiii | 66.08 (6) |
Yvii—SR—Yii | 106.65 (3) | O1—Y—O1xiii | 180.0 |
Yvii—SR—Yiv | 105.24 (4) | O1—Y—O2x | 88.94 (9) |
Yvii—SR—O1 | 79.48 (6) | O1—Y—O2v | 91.06 (9) |
Yvii—SR—O1v | 35.58 (4) | O1—Y—O3 | 88.84 (6) |
Yvii—SR—O1xvii | 144.70 (6) | O1—Y—O3xiii | 91.16 (6) |
Yvii—SR—O2iii | 141.17 (7) | O1xiii—Y—O2x | 91.06 (9) |
Yvii—SR—O2v | 95.18 (8) | O1xiii—Y—O2v | 88.94 (9) |
Yvii—SR—O2xviii | 83.03 (5) | O1xiii—Y—O3 | 91.16 (6) |
Yvii—SR—O3 | 147.07 (10) | O1xiii—Y—O3xiii | 88.84 (6) |
Yvii—SR—O3iv | 81.83 (5) | O2x—Y—O2v | 179.972 |
Yii—SR—Yiv | 109.33 (7) | O2x—Y—O3 | 91.78 (7) |
Yii—SR—O1 | 150.79 (7) | O2x—Y—O3xiii | 88.22 (7) |
Yii—SR—O1v | 88.07 (6) | O2v—Y—O3 | 88.22 (7) |
Yii—SR—O1xvii | 39.17 (4) | O2v—Y—O3xiii | 91.78 (7) |
Yii—SR—O2iii | 82.33 (6) | O3—Y—O3xiii | 180.0 |
Yii—SR—O2v | 83.23 (5) | SR—O1—SRv | 99.01 (9) |
Yii—SR—O2xviii | 39.10 (5) | SR—O1—SRxv | 161.55 (10) |
Yii—SR—O3 | 100.08 (7) | SR—O1—NBiv | 92.91 (7) |
Yii—SR—O3iv | 146.00 (10) | SR—O1—Y | 82.69 (6) |
Yiv—SR—O1 | 95.92 (6) | SRv—O1—SRxv | 98.54 (7) |
Yiv—SR—O1v | 140.77 (6) | SRv—O1—NBiv | 101.70 (8) |
Yiv—SR—O1xvii | 97.46 (7) | SRv—O1—Y | 102.85 (7) |
Yiv—SR—O2iii | 38.58 (4) | SRxxi—O1—NBiv | 89.06 (7) |
Yiv—SR—O2v | 151.17 (5) | SRxxi—O1—Y | 87.92 (6) |
Yiv—SR—O2xviii | 86.64 (8) | NBiv—O1—Y | 155.44 (10) |
Yiv—SR—O3 | 83.08 (6) | SRiv—O2—SRv | 161.32 (10) |
Yiv—SR—O3iv | 37.95 (6) | SRiv—O2—SRxvi | 98.50 (9) |
O1—SR—O1v | 80.99 (9) | SRiv—O2—NBiv | 86.58 (7) |
O1—SR—O1xvii | 125.08 (4) | SRiv—O2—Yvii | 87.48 (7) |
O1—SR—O2iii | 111.19 (6) | SRv—O2—SRxvi | 99.15 (7) |
O1—SR—O2v | 67.67 (7) | SRv—O2—NBiv | 92.85 (8) |
O1—SR—O2xviii | 162.39 (8) | SRv—O2—Yvii | 84.78 (6) |
O1—SR—O3 | 67.88 (7) | SRxxii—O2—NBiv | 110.69 (7) |
O1—SR—O3iv | 62.30 (6) | SRxxii—O2—Yvii | 95.61 (7) |
O1v—SR—O1xvii | 116.41 (7) | NBiv—O2—Yvii | 153.62 (9) |
O1v—SR—O2iii | 167.52 (10) | SR—O3—SRiii | 107.28 (6) |
O1v—SR—O2v | 62.63 (9) | SR—O3—NB | 93.38 (9) |
O1v—SR—O2xviii | 86.02 (6) | SR—O3—Y | 88.68 (8) |
O1v—SR—O3 | 129.49 (12) | SRiii—O3—NB | 105.45 (9) |
O1v—SR—O3iv | 113.24 (8) | SRiii—O3—Y | 97.91 (8) |
O1xvii—SR—O2iii | 59.47 (6) | NB—O3—Y | 154.74 (8) |
O1xvii—SR—O2v | 75.67 (6) |
Symmetry codes: (i) −x−1/2, y−1/2, −z+1/2; (ii) −x−1/2, y+1/2, −z+1/2; (iii) −x+1/2, y−1/2, −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) x−1/2, −y+1/2, z+1/2; (ix) x−1/2, −y+3/2, z+1/2; (x) x, y−1, z; (xi) −x, −y, −z+1; (xii) x+1/2, −y+1/2, z+1/2; (xiii) −x, −y, −z; (xiv) x−1/2, −y+1/2, z−1/2; (xv) x+1/2, −y+1/2, z−1/2; (xvi) x+1/2, −y+3/2, z−1/2; (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. |
O6Sr2TaY | β = 90.1479 (7)° |
Mr = ? | V = 280.78 (1) Å3 |
Monoclinic, P21/n | Z = 2 |
a = 5.81216 (5) Å | Neutron radiation, λ = 1.886 Å |
b = 5.85937 (6) Å | T = 293 K |
c = 8.24479 (8) Å | × × mm |
H1A diffractometer | h = ?→? |
Radiation source: HFBR | k = ?→? |
constant wavelength scans | l = ?→? |
O6Sr2TaY | β = 90.1479 (7)° |
Mr = ? | V = 280.78 (1) Å3 |
Monoclinic, P21/n | Z = 2 |
a = 5.81216 (5) Å | Neutron radiation, λ = 1.886 Å |
b = 5.85937 (6) Å | T = 293 K |
c = 8.24479 (8) Å | × × mm |
x | y | z | Uiso*/Ueq | ||
Sr | −0.0060 (3) | 0.4705 (2) | 0.2497 (3) | 0.0095 (2)* | |
Ta | 0.0 | 0.0 | 0.5 | 0.0005 (5)* | |
Y | 0.0 | 0.0 | 0.0 | 0.0047 (5)* | |
O1 | 0.0752 (3) | 0.0196 (2) | 0.2635 (3) | 0.0093 (4)* | |
O2 | 0.2274 (3) | 0.3016 (3) | −0.0384 (2) | 0.0087 (5)* | |
O3 | 0.3031 (3) | 0.7741 (3) | −0.041 (2) | 0.0074 (5)* |
Experimental details
(double_perovskite_Sr2YNbO6) | (double_perovskite_Sr2YTaO6) | |
Crystal data | ||
Chemical formula | NbO6Sr2Y | O6Sr2TaY |
Mr | 453.05 | ? |
Crystal system, space group | Monoclinic, P21/n | Monoclinic, P21/n |
Temperature (K) | 293 | 293 |
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) |
V (Å3) | 280.94 (1) | 280.78 (1) |
Z | 2 | 2 |
Radiation type | Neutron, λ = ? Å | Neutron, λ = 1.886 Å |
µ (mm−1) | ? | ? |
Crystal size (mm) | × × | × × |
Data collection | ||
Diffractometer | HRPD 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 parameters | 42 | 33 |
No. of restraints | 0 | ? |
Δρmax, Δρmin (e Å−3) | ?, ? | ?, ? |
Computer programs: GSAS, Rietica.