research papers
The room-temperature crystal structures of six A2M3+M5+O6 ordered perovskites have been determined from neutron and X-ray powder diffraction data. Ba2YNbO6 adopts the aristotype high-symmetry cubic structure (space group Fmm, Z = 4). The symmetries of the remaining five compounds were lowered by octahedral tilting distortions. Out-of-phase rotations of the octahedra about the c axis were observed in Sr2CrTaO6 and Sr2GaTaO6, which lowers the symmetry to tetragonal (space group = I4/m, Z = 2, Glazer tilt system = a0a0c-). Octahedral tilting analogous to that seen in GdFeO3 occurs in Sr2ScNbO6, Ca2AlNbO6 and Ca2CrTaO6, which lowers the symmetry to monoclinic (space group P21/n, Z = 2, Glazer tilt system = a-a-c+). The Sr2MTaO6 (M = Cr, Ga, Sc) compounds have unit-cell dimensions that are highly pseudo-cubic. Ca2AlNbO6 and Ca2CrTaO6 have unit-cell dimensions that are strongly pseudo-orthorhombic. This high degree of pseudosymmetry complicates the space-group assignment and structure determination. The space-group symmetries, unit-cell dimensions and cation ordering characteristics of an additional 13 compositions, as determined from X-ray powder diffraction data, are also reported. An analysis of the crystal structures of 32 A2MTaO6 and A2MNbO6 perovskites shows that in general the octahedral tilt system strongly correlates with the tolerance factor.
Keywords: pseudosymmetry; perovskites; elpasolites; octahedral tilting; cation ordering; powder diffraction.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768106002448/ws5031sup1.cif |
Computing details top
Program(s) used to refine structure: GSAS for Ba2YNbO6, Ca2AlNbO6, Ca2CrTaO6, Sr2CrTaO6, Sr2GaTaO6.
(Ba2YNbO6) top
Crystal data top
Ba2NbO6Y | Z = 4 |
Mr = 552.47 | Dx = 6.101 Mg m−3 |
Tetragonal, Fm3m | Neutron radiation, λ = 1.5403 Å |
Hall symbol: -F 4 2 3 | T = 298 K |
a = 8.44114 (11) Å | white |
c = 8.44114 (11) Å | ?, ? × ? × ? mm |
V = 601.46 (1) Å3 |
Refinement top
Least-squares matrix: full | χ2 = 1.020 |
Rp = 0.043 | ? data points |
Rwp = 0.052 | 29 parameters |
Rexp = 0.052 | 0 restraints |
R(F2) = 0.03727 | (Δ/σ)max = 0.04 |
Crystal data top
Ba2NbO6Y | V = 601.46 (1) Å3 |
Mr = 552.47 | Z = 4 |
Tetragonal, Fm3m | Neutron radiation, λ = 1.5403 Å |
a = 8.44114 (11) Å | T = 298 K |
c = 8.44114 (11) Å | ?, ? × ? × ? mm |
Refinement top
Rp = 0.043 | χ2 = 1.020 |
Rwp = 0.052 | ? data points |
Rexp = 0.052 | 29 parameters |
R(F2) = 0.03727 | 0 restraints |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ba | 0.25 | 0.25 | 0.25 | 0.0091 (2)* | |
Y1 | 0.0 | 0.0 | 0.0 | 0.00613 (17)* | 0.95 (5) |
Nb1 | 0.0 | 0.0 | 0.0 | 0.00613 (17)* | 0.05 (5) |
Y2 | 0.5 | 0.0 | 0.0 | 0.00613 (17)* | 0.05 (5) |
Nb2 | 0.5 | 0.0 | 0.0 | 0.00613 (17)* | 0.95 (5) |
O1 | 0.26285 (8) | 0.0 | 0.0 | 0.01737 |
(Ca2AlNbO6) top
Crystal data top
AlCa2NbO6 | V = 222.05 (1) Å3 |
Mr = 296.04 | Z = 2 |
Monoclinic, P21/n | Dx = 4.428 Mg m−3 |
Hall symbol: -P 2yn | Neutron radiation, λ = 1.5403 Å |
a = 5.37706 (9) Å | T = 298 K |
b = 5.41557 (9) Å | white |
c = 7.62550 (13) Å | ?, ? × ? × ? mm |
β = 89.970 (4)° |
Refinement top
Least-squares matrix: full | χ2 = 1.488 |
Rp = 0.040 | ? data points |
Rwp = 0.052 | 43 parameters |
Rexp = 0.043 | 0 restraints |
R(F2) = 0.03162 | (Δ/σ)max = 0.02 |
Crystal data top
AlCa2NbO6 | β = 89.970 (4)° |
Mr = 296.04 | V = 222.05 (1) Å3 |
Monoclinic, P21/n | Z = 2 |
a = 5.37706 (9) Å | Neutron radiation, λ = 1.5403 Å |
b = 5.41557 (9) Å | T = 298 K |
c = 7.62550 (13) Å | ?, ? × ? × ? mm |
Refinement top
Rp = 0.040 | χ2 = 1.488 |
Rwp = 0.052 | ? data points |
Rexp = 0.043 | 43 parameters |
R(F2) = 0.03162 | 0 restraints |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca | 0.5059 (4) | 0.5309 (2) | 0.2485 (8) | 0.0116 (3)* | |
Al1 | 0.0 | 0.5 | 0.0 | 0.00365 (19)* | 0.941 (8) |
Nb1 | 0.0 | 0.5 | 0.0 | 0.00365 (19)* | 0.059 (8) |
Al2 | 0.5 | 0.0 | 0.0 | 0.00365 (19)* | 0.059 (8) |
Nb2 | 0.5 | 0.0 | 0.0 | 0.00365 (19)* | 0.941 (8) |
O1 | 0.2092 (6) | 0.2158 (7) | −0.0340 (5) | 0.0063 (8)* | |
O2 | 0.2824 (6) | 0.7130 (8) | −0.0338 (6) | 0.0091 (8)* | |
O3 | 0.4333 (2) | −0.01305 (19) | 0.2529 (6) | 0.0085 (3)* |
Geometric parameters (Å, º) top
Ca—Cai | 3.861 (3) | Nb1—O1xii | 1.924 (3) |
Ca—Caii | 3.861 (3) | Nb1—O2 | 1.924 (3) |
Ca—Caiii | 3.772 (3) | Nb1—O2xii | 1.924 (3) |
Ca—Caiv | 3.772 (3) | Nb1—O3ii | 1.919 (5) |
Ca—Cav | 3.805 (12) | Nb1—O3xiii | 1.919 (5) |
Ca—Cavi | 3.851 (12) | Al2—Caxv | 3.169 (4) |
Ca—Al1 | 3.320 (4) | Al2—Ca | 3.444 (4) |
Ca—Al1vii | 3.267 (4) | Al2—Cai | 3.332 (4) |
Ca—Al1i | 3.456 (3) | Al2—Caiii | 3.282 (4) |
Ca—Al1ii | 3.183 (4) | Al2—Caxvi | 3.444 (4) |
Ca—Nb1 | 3.320 (4) | Al2—Cav | 3.169 (4) |
Ca—Nb1vii | 3.267 (4) | Al2—Caxiii | 3.282 (4) |
Ca—Nb1i | 3.456 (3) | Al2—Caxvii | 3.332 (4) |
Ca—Nb1ii | 3.183 (4) | Al2—O1 | 1.969 (3) |
Ca—Al2 | 3.444 (4) | Al2—O1xvi | 1.969 (3) |
Ca—Al2viii | 3.169 (4) | Al2—O2xv | 1.963 (3) |
Ca—Al2ii | 3.332 (4) | Al2—O2v | 1.963 (3) |
Ca—Al2iv | 3.282 (4) | Al2—O3 | 1.963 (5) |
Ca—Nb2 | 3.444 (4) | Al2—O3xvi | 1.963 (5) |
Ca—Nb2viii | 3.169 (4) | Nb2—Caxv | 3.169 (4) |
Ca—Nb2ii | 3.332 (4) | Nb2—Ca | 3.444 (4) |
Ca—Nb2iv | 3.282 (4) | Nb2—Cai | 3.332 (4) |
Ca—O1 | 3.178 (6) | Nb2—Caiii | 3.282 (4) |
Ca—O1ii | 2.660 (7) | Nb2—Caxvi | 3.444 (4) |
Ca—O1v | 2.627 (6) | Nb2—Cav | 3.169 (4) |
Ca—O1ix | 2.395 (6) | Nb2—Caxiii | 3.282 (4) |
Ca—O2 | 2.655 (7) | Nb2—Caxvii | 3.332 (4) |
Ca—O2i | 3.177 (6) | Nb2—O1 | 1.969 (3) |
Ca—O2v | 2.392 (6) | Nb2—O1xvi | 1.969 (3) |
Ca—O2x | 2.626 (6) | Nb2—O2xv | 1.963 (3) |
Ca—O3 | 2.9718 (14) | Nb2—O2v | 1.963 (3) |
Ca—O3viii | 2.5006 (15) | Nb2—O3 | 1.963 (5) |
Ca—O3ii | 2.373 (2) | Nb2—O3xvi | 1.963 (5) |
Ca—O3iv | 3.025 (2) | O1—Ca | 3.178 (6) |
Al1—Caxi | 3.267 (4) | O1—Cai | 2.660 (7) |
Al1—Ca | 3.320 (4) | O1—Cav | 2.627 (6) |
Al1—Cai | 3.183 (4) | O1—Caxiii | 2.395 (6) |
Al1—Caii | 3.456 (3) | O1—Al1 | 1.924 (3) |
Al1—Caxii | 3.320 (4) | O1—Nb1 | 1.924 (3) |
Al1—Cav | 3.267 (4) | O1—Al2 | 1.969 (3) |
Al1—Caxiii | 3.456 (3) | O1—Nb2 | 1.969 (3) |
Al1—Caxiv | 3.183 (4) | O2—Ca | 2.655 (7) |
Al1—O1 | 1.924 (3) | O2—Caii | 3.177 (6) |
Al1—O1xii | 1.924 (3) | O2—Cav | 2.392 (6) |
Al1—O2 | 1.924 (3) | O2—Caxiv | 2.626 (6) |
Al1—O2xii | 1.924 (3) | O2—Al1 | 1.924 (3) |
Al1—O3ii | 1.919 (5) | O2—Nb1 | 1.924 (3) |
Al1—O3xiii | 1.919 (5) | O2—Al2viii | 1.963 (3) |
Nb1—Caxi | 3.267 (4) | O2—Nb2viii | 1.963 (3) |
Nb1—Ca | 3.320 (4) | O3—Caxv | 2.5006 (15) |
Nb1—Cai | 3.183 (4) | O3—Ca | 2.9718 (14) |
Nb1—Caii | 3.456 (3) | O3—Cai | 2.373 (2) |
Nb1—Caxii | 3.320 (4) | O3—Caiii | 3.025 (2) |
Nb1—Cav | 3.267 (4) | O3—Al1i | 1.919 (5) |
Nb1—Caxiii | 3.456 (3) | O3—Nb1i | 1.919 (5) |
Nb1—Caxiv | 3.183 (4) | O3—Al2 | 1.963 (5) |
Nb1—O1 | 1.924 (3) | O3—Nb2 | 1.963 (5) |
Cai—Ca—Caii | 89.08 (9) | Caxi—Al1—O2xii | 46.49 (14) |
Cai—Ca—Caiii | 89.573 (4) | Caxi—Al1—O3ii | 65.49 (10) |
Cai—Ca—Caiv | 178.49 (19) | Caxi—Al1—O3xiii | 114.51 (10) |
Cai—Ca—Cav | 86.11 (17) | Ca—Al1—Cai | 72.79 (4) |
Cai—Ca—Cavi | 85.51 (18) | Ca—Al1—Caxii | 179.972 |
Cai—Ca—Al1 | 51.97 (9) | Ca—Al1—Cav | 70.56 (17) |
Cai—Ca—Al1vii | 123.17 (17) | Ca—Al1—Caxiv | 107.21 (4) |
Cai—Ca—Al1ii | 123.32 (19) | Ca—Al1—O1 | 68.78 (13) |
Cai—Ca—Nb1 | 51.97 (9) | Ca—Al1—O1xii | 111.22 (13) |
Cai—Ca—Nb1vii | 123.17 (17) | Ca—Al1—O2 | 53.08 (14) |
Cai—Ca—Nb1ii | 123.32 (19) | Ca—Al1—O2xii | 126.92 (14) |
Cai—Ca—Al2viii | 123.96 (18) | Ca—Al1—O3ii | 44.60 (10) |
Cai—Ca—Al2ii | 51.65 (10) | Ca—Al1—O3xiii | 135.40 (10) |
Cai—Ca—Al2iv | 122.54 (16) | Cai—Al1—Caxii | 107.21 (4) |
Cai—Ca—Nb2viii | 123.96 (18) | Cai—Al1—Cav | 108.44 (4) |
Cai—Ca—Nb2ii | 51.65 (10) | Cai—Al1—Caxiv | 179.9657 |
Cai—Ca—Nb2iv | 122.54 (16) | Cai—Al1—O1 | 56.52 (14) |
Cai—Ca—O1ii | 87.10 (17) | Cai—Al1—O1xii | 123.48 (14) |
Cai—Ca—O1v | 141.8 (3) | Cai—Al1—O2 | 124.51 (13) |
Cai—Ca—O1ix | 86.00 (14) | Cai—Al1—O2xii | 55.49 (13) |
Cai—Ca—O2 | 86.71 (17) | Cai—Al1—O3ii | 51.75 (9) |
Cai—Ca—O2v | 87.47 (14) | Cai—Al1—O3xiii | 128.25 (9) |
Cai—Ca—O2x | 140.4 (3) | Caxii—Al1—Cav | 109.44 (17) |
Cai—Ca—O3viii | 125.55 (10) | Caxii—Al1—Caxiv | 72.79 (4) |
Caii—Ca—Caiii | 178.49 (19) | Caxii—Al1—O1 | 111.22 (13) |
Caii—Ca—Caiv | 89.573 (4) | Caxii—Al1—O1xii | 68.78 (13) |
Caii—Ca—Cav | 93.19 (19) | Caxii—Al1—O2 | 126.92 (14) |
Caii—Ca—Cavi | 92.5 (2) | Caxii—Al1—O2xii | 53.08 (14) |
Caii—Ca—Al1 | 56.95 (9) | Caxii—Al1—O3ii | 135.40 (10) |
Caii—Ca—Al1vii | 128.24 (18) | Caxii—Al1—O3xiii | 44.60 (10) |
Caii—Ca—Al1ii | 55.23 (9) | Cav—Al1—Caxiv | 71.56 (4) |
Caii—Ca—Nb1 | 56.95 (9) | Cav—Al1—O1 | 53.52 (12) |
Caii—Ca—Nb1vii | 128.24 (18) | Cav—Al1—O1xii | 126.48 (12) |
Caii—Ca—Nb1ii | 55.23 (9) | Cav—Al1—O2 | 46.49 (14) |
Caii—Ca—Al2viii | 55.54 (8) | Cav—Al1—O2xii | 133.51 (14) |
Caii—Ca—Al2ii | 56.64 (10) | Cav—Al1—O3ii | 114.51 (10) |
Caii—Ca—Al2iv | 127.55 (18) | Cav—Al1—O3xiii | 65.49 (10) |
Caii—Ca—Nb2viii | 55.54 (8) | Caxiv—Al1—O1 | 123.48 (14) |
Caii—Ca—Nb2ii | 56.64 (10) | Caxiv—Al1—O1xii | 56.52 (14) |
Caii—Ca—Nb2iv | 127.55 (18) | Caxiv—Al1—O2 | 55.49 (13) |
Caii—Ca—O1ii | 54.66 (14) | Caxiv—Al1—O2xii | 124.51 (13) |
Caii—Ca—O1v | 93.04 (13) | Caxiv—Al1—O3ii | 128.25 (9) |
Caii—Ca—O1ix | 135.5 (3) | Caxiv—Al1—O3xiii | 51.75 (9) |
Caii—Ca—O2 | 54.66 (14) | O1—Al1—O1xii | 179.972 |
Caii—Ca—O2v | 136.9 (3) | O1—Al1—O2 | 90.0 (2) |
Caii—Ca—O2x | 91.69 (14) | O1—Al1—O2xii | 90.0 (2) |
Caii—Ca—O3viii | 36.48 (3) | O1—Al1—O3ii | 89.61 (14) |
Caiii—Ca—Caiv | 91.76 (9) | O1—Al1—O3xiii | 90.39 (14) |
Caiii—Ca—Cav | 87.42 (18) | O1xii—Al1—O2 | 90.0 (2) |
Caiii—Ca—Cavi | 86.70 (17) | O1xii—Al1—O2xii | 90.0 (2) |
Caiii—Ca—Al1 | 122.54 (16) | O1xii—Al1—O3ii | 90.39 (14) |
Caiii—Ca—Al1vii | 53.19 (10) | O1xii—Al1—O3xiii | 89.61 (14) |
Caiii—Ca—Al1ii | 125.16 (19) | O2—Al1—O2xii | 180.0 |
Caiii—Ca—Nb1 | 122.54 (16) | O2—Al1—O3ii | 90.31 (14) |
Caiii—Ca—Nb1vii | 53.19 (10) | O2—Al1—O3xiii | 89.69 (14) |
Caiii—Ca—Nb1ii | 125.16 (19) | O2xii—Al1—O3ii | 89.69 (14) |
Caiii—Ca—Al2viii | 125.9 (2) | O2xii—Al1—O3xiii | 90.31 (14) |
Caiii—Ca—Al2ii | 121.90 (17) | O3ii—Al1—O3xiii | 179.9802 |
Caiii—Ca—Al2iv | 52.84 (9) | Caxi—Nb1—Ca | 109.44 (17) |
Caiii—Ca—Nb2viii | 125.9 (2) | Caxi—Nb1—Cai | 71.56 (4) |
Caiii—Ca—Nb2ii | 121.90 (17) | Caxi—Nb1—Caxii | 70.56 (17) |
Caiii—Ca—Nb2iv | 52.84 (9) | Caxi—Nb1—Cav | 180.0 |
Caiii—Ca—O1ii | 124.6 (3) | Caxi—Nb1—Caxiv | 108.44 (4) |
Caiii—Ca—O1v | 88.45 (15) | Caxi—Nb1—O1 | 126.48 (12) |
Caiii—Ca—O1ix | 43.70 (13) | Caxi—Nb1—O1xii | 53.52 (12) |
Caiii—Ca—O2 | 125.9 (3) | Caxi—Nb1—O2 | 133.51 (14) |
Caiii—Ca—O2v | 43.66 (13) | Caxi—Nb1—O2xii | 46.49 (14) |
Caiii—Ca—O2x | 88.90 (15) | Caxi—Nb1—O3ii | 65.49 (10) |
Caiii—Ca—O3viii | 144.85 (10) | Caxi—Nb1—O3xiii | 114.51 (10) |
Caiv—Ca—Cav | 94.7 (2) | Ca—Nb1—Cai | 72.79 (4) |
Caiv—Ca—Cavi | 93.9 (2) | Ca—Nb1—Caxii | 179.972 |
Caiv—Ca—Al1 | 127.61 (18) | Ca—Nb1—Cav | 70.56 (17) |
Caiv—Ca—Al1vii | 58.29 (10) | Ca—Nb1—Caxiv | 107.21 (4) |
Caiv—Ca—Al1ii | 55.25 (9) | Ca—Nb1—O1 | 68.78 (13) |
Caiv—Ca—Nb1 | 127.61 (18) | Ca—Nb1—O1xii | 111.22 (13) |
Caiv—Ca—Nb1vii | 58.29 (10) | Ca—Nb1—O2 | 53.08 (14) |
Caiv—Ca—Nb1ii | 55.25 (9) | Ca—Nb1—O2xii | 126.92 (14) |
Caiv—Ca—Al2viii | 55.63 (9) | Ca—Nb1—O3ii | 44.60 (10) |
Caiv—Ca—Al2ii | 126.91 (18) | Ca—Nb1—O3xiii | 135.40 (10) |
Caiv—Ca—Al2iv | 57.94 (10) | Cai—Nb1—Caxii | 107.21 (4) |
Caiv—Ca—Nb2viii | 55.63 (9) | Cai—Nb1—Cav | 108.44 (4) |
Caiv—Ca—Nb2ii | 126.91 (18) | Cai—Nb1—Caxiv | 179.9657 |
Caiv—Ca—Nb2iv | 57.94 (10) | Cai—Nb1—O1 | 56.52 (14) |
Caiv—Ca—O1ii | 91.55 (17) | Cai—Nb1—O1xii | 123.48 (14) |
Caiv—Ca—O1v | 39.04 (12) | Cai—Nb1—O2 | 124.51 (13) |
Caiv—Ca—O1ix | 94.48 (17) | Cai—Nb1—O2xii | 55.49 (13) |
Caiv—Ca—O2 | 93.08 (17) | Cai—Nb1—O3ii | 51.75 (9) |
Caiv—Ca—O2v | 93.99 (18) | Cai—Nb1—O3xiii | 128.25 (9) |
Caiv—Ca—O2x | 38.96 (13) | Caxii—Nb1—Cav | 109.44 (17) |
Caiv—Ca—O3viii | 53.10 (3) | Caxii—Nb1—Caxiv | 72.79 (4) |
Cav—Ca—Cavi | 169.79 (7) | Caxii—Nb1—O1 | 111.22 (13) |
Cav—Ca—Al1 | 54.07 (9) | Caxii—Nb1—O1xii | 68.78 (13) |
Cav—Ca—Al1vii | 55.37 (10) | Caxii—Nb1—O2 | 126.92 (14) |
Cav—Ca—Al1ii | 132.08 (11) | Caxii—Nb1—O2xii | 53.08 (14) |
Cav—Ca—Nb1 | 54.07 (9) | Caxii—Nb1—O3ii | 135.40 (10) |
Cav—Ca—Nb1vii | 55.37 (10) | Caxii—Nb1—O3xiii | 44.60 (10) |
Cav—Ca—Nb1ii | 132.08 (11) | Cav—Nb1—Caxiv | 71.56 (4) |
Cav—Ca—Al2viii | 58.33 (10) | Cav—Nb1—O1 | 53.52 (12) |
Cav—Ca—Al2ii | 123.71 (11) | Cav—Nb1—O1xii | 126.48 (12) |
Cav—Ca—Al2iv | 126.26 (13) | Cav—Nb1—O2 | 46.49 (14) |
Cav—Ca—Nb2viii | 58.33 (10) | Cav—Nb1—O2xii | 133.51 (14) |
Cav—Ca—Nb2ii | 123.71 (11) | Cav—Nb1—O3ii | 114.51 (10) |
Cav—Ca—Nb2iv | 126.26 (13) | Cav—Nb1—O3xiii | 65.49 (10) |
Cav—Ca—O1ii | 147.23 (14) | Caxiv—Nb1—O1 | 123.48 (14) |
Cav—Ca—O1v | 55.66 (15) | Caxiv—Nb1—O1xii | 56.52 (14) |
Cav—Ca—O1ix | 130.44 (15) | Caxiv—Nb1—O2 | 55.49 (13) |
Cav—Ca—O2 | 38.53 (13) | Caxiv—Nb1—O2xii | 124.51 (13) |
Cav—Ca—O2v | 43.75 (14) | Caxiv—Nb1—O3ii | 128.25 (9) |
Cav—Ca—O2x | 133.32 (18) | Caxiv—Nb1—O3xiii | 51.75 (9) |
Cav—Ca—O3viii | 95.6 (2) | O1—Nb1—O1xii | 179.972 |
Cavi—Ca—Al1 | 123.44 (12) | O1—Nb1—O2 | 90.0 (2) |
Cavi—Ca—Al1vii | 125.88 (12) | O1—Nb1—O2xii | 90.0 (2) |
Cavi—Ca—Al1ii | 57.93 (10) | O1—Nb1—O3ii | 89.61 (14) |
Cavi—Ca—Nb1 | 123.44 (12) | O1—Nb1—O3xiii | 90.39 (14) |
Cavi—Ca—Nb1vii | 125.88 (12) | O1xii—Nb1—O2 | 90.0 (2) |
Cavi—Ca—Nb1ii | 57.93 (10) | O1xii—Nb1—O2xii | 90.0 (2) |
Cavi—Ca—Al2viii | 131.68 (11) | O1xii—Nb1—O3ii | 90.39 (14) |
Cavi—Ca—Al2ii | 53.79 (10) | O1xii—Nb1—O3xiii | 89.61 (14) |
Cavi—Ca—Al2iv | 54.99 (9) | O2—Nb1—O2xii | 180.0 |
Cavi—Ca—Nb2viii | 131.68 (11) | O2—Nb1—O3ii | 90.31 (14) |
Cavi—Ca—Nb2ii | 53.79 (10) | O2—Nb1—O3xiii | 89.69 (14) |
Cavi—Ca—Nb2iv | 54.99 (9) | O2xii—Nb1—O3ii | 89.69 (14) |
Cavi—Ca—O1ii | 37.88 (12) | O2xii—Nb1—O3xiii | 90.31 (14) |
Cavi—Ca—O1v | 132.43 (16) | O3ii—Nb1—O3xiii | 179.9802 |
Cavi—Ca—O1ix | 43.00 (13) | Caxv—Al2—Cai | 72.81 (4) |
Cavi—Ca—O2 | 146.35 (16) | Caxv—Al2—Caiii | 71.53 (4) |
Cavi—Ca—O2v | 129.90 (15) | Caxv—Al2—Cav | 179.9802 |
Cavi—Ca—O2x | 54.89 (15) | Caxv—Al2—Caxiii | 108.47 (4) |
Cavi—Ca—O3viii | 94.00 (19) | Caxv—Al2—Caxvii | 107.19 (4) |
Al1—Ca—Al1vii | 109.44 (17) | Caxv—Al2—O1 | 124.23 (13) |
Al1—Ca—Al1ii | 112.10 (5) | Caxv—Al2—O1xvi | 55.77 (13) |
Al1—Ca—Nb1 | 0.0 | Caxv—Al2—O2xv | 56.61 (14) |
Al1—Ca—Nb1vii | 109.44 (17) | Caxv—Al2—O2v | 123.39 (14) |
Al1—Ca—Nb1ii | 112.10 (5) | Caxv—Al2—O3 | 52.09 (9) |
Al1—Ca—Al2viii | 71.99 (9) | Caxv—Al2—O3xvi | 127.91 (9) |
Al1—Ca—Al2ii | 69.95 (4) | Cai—Al2—Caiii | 108.78 (17) |
Al1—Ca—Al2iv | 174.11 (5) | Cai—Al2—Cav | 107.19 (4) |
Al1—Ca—Nb2viii | 71.99 (9) | Cai—Al2—Caxiii | 71.22 (17) |
Al1—Ca—Nb2ii | 69.95 (4) | Cai—Al2—Caxvii | 180.0 |
Al1—Ca—Nb2iv | 174.11 (5) | Cai—Al2—O1 | 52.98 (14) |
Al1—Ca—O1ii | 97.48 (10) | Cai—Al2—O1xvi | 127.02 (14) |
Al1—Ca—O1v | 98.56 (18) | Cai—Al2—O2xv | 68.20 (13) |
Al1—Ca—O1ix | 137.88 (10) | Cai—Al2—O2v | 111.80 (13) |
Al1—Ca—O2 | 35.40 (9) | Cai—Al2—O3 | 44.55 (9) |
Al1—Ca—O2v | 88.36 (16) | Cai—Al2—O3xvi | 135.45 (9) |
Al1—Ca—O2x | 148.43 (10) | Caiii—Al2—Cav | 108.47 (4) |
Al1—Ca—O3viii | 85.96 (12) | Caiii—Al2—Caxiii | 179.972 |
Al1vii—Ca—Al1ii | 113.46 (5) | Caiii—Al2—Caxvii | 71.22 (17) |
Al1vii—Ca—Nb1 | 109.44 (17) | Caiii—Al2—O1 | 133.61 (13) |
Al1vii—Ca—Nb1vii | 0.0 | Caiii—Al2—O1xvi | 46.39 (13) |
Al1vii—Ca—Nb1ii | 113.46 (5) | Caiii—Al2—O2xv | 126.87 (13) |
Al1vii—Ca—Al2viii | 72.70 (10) | Caiii—Al2—O2v | 53.13 (13) |
Al1vii—Ca—Al2ii | 174.17 (4) | Caiii—Al2—O3 | 64.87 (10) |
Al1vii—Ca—Al2iv | 71.21 (4) | Caiii—Al2—O3xvi | 115.13 (10) |
Al1vii—Ca—Nb2viii | 72.70 (10) | Cav—Al2—Caxiii | 71.53 (4) |
Al1vii—Ca—Nb2ii | 174.17 (4) | Cav—Al2—Caxvii | 72.81 (4) |
Al1vii—Ca—Nb2iv | 71.21 (4) | Cav—Al2—O1 | 55.77 (13) |
Al1vii—Ca—O1ii | 147.89 (12) | Cav—Al2—O1xvi | 124.23 (13) |
Al1vii—Ca—O1v | 36.08 (9) | Cav—Al2—O2xv | 123.39 (14) |
Al1vii—Ca—O1ix | 90.09 (11) | Cav—Al2—O2v | 56.61 (14) |
Al1vii—Ca—O2 | 85.25 (17) | Cav—Al2—O3 | 127.91 (9) |
Al1vii—Ca—O2v | 35.69 (9) | Cav—Al2—O3xvi | 52.09 (9) |
Al1vii—Ca—O2x | 86.17 (11) | Caxiii—Al2—Caxvii | 108.78 (17) |
Al1vii—Ca—O3viii | 100.69 (12) | Caxiii—Al2—O1 | 46.39 (13) |
Al1ii—Ca—Nb1 | 112.10 (5) | Caxiii—Al2—O1xvi | 133.61 (13) |
Al1ii—Ca—Nb1vii | 113.46 (5) | Caxiii—Al2—O2xv | 53.13 (13) |
Al1ii—Ca—Nb1ii | 0.0 | Caxiii—Al2—O2v | 126.87 (13) |
Al1ii—Ca—Al2viii | 73.77 (2) | Caxiii—Al2—O3 | 115.13 (10) |
Al1ii—Ca—Al2ii | 71.66 (10) | Caxiii—Al2—O3xvi | 64.87 (10) |
Al1ii—Ca—Al2iv | 72.32 (9) | Caxvii—Al2—O1 | 127.02 (14) |
Al1ii—Ca—Nb2viii | 73.77 (2) | Caxvii—Al2—O1xvi | 52.98 (14) |
Al1ii—Ca—Nb2ii | 71.66 (10) | Caxvii—Al2—O2xv | 111.80 (13) |
Al1ii—Ca—Nb2iv | 72.32 (9) | Caxvii—Al2—O2v | 68.20 (13) |
Al1ii—Ca—O1ii | 37.10 (9) | Caxvii—Al2—O3 | 135.45 (9) |
Al1ii—Ca—O1v | 87.94 (9) | Caxvii—Al2—O3xvi | 44.55 (9) |
Al1ii—Ca—O1ix | 91.84 (19) | O1—Al2—O1xvi | 180.0 |
Al1ii—Ca—O2 | 100.82 (10) | O1—Al2—O2xv | 88.8 (2) |
Al1ii—Ca—O2v | 149.07 (11) | O1—Al2—O2v | 91.2 (2) |
Al1ii—Ca—O2x | 37.14 (9) | O1—Al2—O3 | 90.34 (12) |
Al1ii—Ca—O3viii | 37.07 (12) | O1—Al2—O3xvi | 89.66 (12) |
Nb1—Ca—Nb1vii | 109.44 (17) | O1xvi—Al2—O2xv | 91.2 (2) |
Nb1—Ca—Nb1ii | 112.10 (5) | O1xvi—Al2—O2v | 88.8 (2) |
Nb1—Ca—Al2viii | 71.99 (9) | O1xvi—Al2—O3 | 89.66 (12) |
Nb1—Ca—Al2ii | 69.95 (4) | O1xvi—Al2—O3xvi | 90.34 (12) |
Nb1—Ca—Al2iv | 174.11 (5) | O2xv—Al2—O2v | 180.0 |
Nb1—Ca—Nb2viii | 71.99 (9) | O2xv—Al2—O3 | 89.52 (14) |
Nb1—Ca—Nb2ii | 69.95 (4) | O2xv—Al2—O3xvi | 90.48 (14) |
Nb1—Ca—Nb2iv | 174.11 (5) | O2v—Al2—O3 | 90.48 (14) |
Nb1—Ca—O1ii | 97.48 (10) | O2v—Al2—O3xvi | 89.52 (14) |
Nb1—Ca—O1v | 98.56 (18) | O3—Al2—O3xvi | 180.0 |
Nb1—Ca—O1ix | 137.88 (10) | Caxv—Nb2—Cai | 72.81 (4) |
Nb1—Ca—O2 | 35.40 (9) | Caxv—Nb2—Caiii | 71.53 (4) |
Nb1—Ca—O2v | 88.36 (16) | Caxv—Nb2—Cav | 179.9802 |
Nb1—Ca—O2x | 148.43 (10) | Caxv—Nb2—Caxiii | 108.47 (4) |
Nb1—Ca—O3viii | 85.96 (12) | Caxv—Nb2—Caxvii | 107.19 (4) |
Nb1vii—Ca—Nb1ii | 113.46 (5) | Caxv—Nb2—O1 | 124.23 (13) |
Nb1vii—Ca—Al2viii | 72.70 (10) | Caxv—Nb2—O1xvi | 55.77 (13) |
Nb1vii—Ca—Al2ii | 174.17 (4) | Caxv—Nb2—O2xv | 56.61 (14) |
Nb1vii—Ca—Al2iv | 71.21 (4) | Caxv—Nb2—O2v | 123.39 (14) |
Nb1vii—Ca—Nb2viii | 72.70 (10) | Caxv—Nb2—O3 | 52.09 (9) |
Nb1vii—Ca—Nb2ii | 174.17 (4) | Caxv—Nb2—O3xvi | 127.91 (9) |
Nb1vii—Ca—Nb2iv | 71.21 (4) | Cai—Nb2—Caiii | 108.78 (17) |
Nb1vii—Ca—O1ii | 147.89 (12) | Cai—Nb2—Cav | 107.19 (4) |
Nb1vii—Ca—O1v | 36.08 (9) | Cai—Nb2—Caxiii | 71.22 (17) |
Nb1vii—Ca—O1ix | 90.09 (11) | Cai—Nb2—Caxvii | 180.0 |
Nb1vii—Ca—O2 | 85.25 (17) | Cai—Nb2—O1 | 52.98 (14) |
Nb1vii—Ca—O2v | 35.69 (9) | Cai—Nb2—O1xvi | 127.02 (14) |
Nb1vii—Ca—O2x | 86.17 (11) | Cai—Nb2—O2xv | 68.20 (13) |
Nb1vii—Ca—O3viii | 100.69 (12) | Cai—Nb2—O2v | 111.80 (13) |
Nb1ii—Ca—Al2viii | 73.77 (2) | Cai—Nb2—O3 | 44.55 (9) |
Nb1ii—Ca—Al2ii | 71.66 (10) | Cai—Nb2—O3xvi | 135.45 (9) |
Nb1ii—Ca—Al2iv | 72.32 (9) | Caiii—Nb2—Cav | 108.47 (4) |
Nb1ii—Ca—Nb2viii | 73.77 (2) | Caiii—Nb2—Caxiii | 179.972 |
Nb1ii—Ca—Nb2ii | 71.66 (10) | Caiii—Nb2—Caxvii | 71.22 (17) |
Nb1ii—Ca—Nb2iv | 72.32 (9) | Caiii—Nb2—O1 | 133.61 (13) |
Nb1ii—Ca—O1ii | 37.10 (9) | Caiii—Nb2—O1xvi | 46.39 (13) |
Nb1ii—Ca—O1v | 87.94 (9) | Caiii—Nb2—O2xv | 126.87 (13) |
Nb1ii—Ca—O1ix | 91.84 (19) | Caiii—Nb2—O2v | 53.13 (13) |
Nb1ii—Ca—O2 | 100.82 (10) | Caiii—Nb2—O3 | 64.87 (10) |
Nb1ii—Ca—O2v | 149.07 (11) | Caiii—Nb2—O3xvi | 115.13 (10) |
Nb1ii—Ca—O2x | 37.14 (9) | Cav—Nb2—Caxiii | 71.53 (4) |
Nb1ii—Ca—O3viii | 37.07 (12) | Cav—Nb2—Caxvii | 72.81 (4) |
Al2viii—Ca—Al2ii | 112.09 (5) | Cav—Nb2—O1 | 55.77 (13) |
Al2viii—Ca—Al2iv | 113.49 (5) | Cav—Nb2—O1xvi | 124.23 (13) |
Al2viii—Ca—Nb2viii | 0.0 | Cav—Nb2—O2xv | 123.39 (14) |
Al2viii—Ca—Nb2ii | 112.09 (5) | Cav—Nb2—O2v | 56.61 (14) |
Al2viii—Ca—Nb2iv | 113.49 (5) | Cav—Nb2—O3 | 127.91 (9) |
Al2viii—Ca—O1ii | 100.55 (10) | Cav—Nb2—O3xvi | 52.09 (9) |
Al2viii—Ca—O1v | 38.30 (9) | Caxiii—Nb2—Caxvii | 108.78 (17) |
Al2viii—Ca—O1ix | 150.00 (12) | Caxiii—Nb2—O1 | 46.39 (13) |
Al2viii—Ca—O2 | 38.11 (9) | Caxiii—Nb2—O1xvi | 133.61 (13) |
Al2viii—Ca—O2v | 92.2 (2) | Caxiii—Nb2—O2xv | 53.13 (13) |
Al2viii—Ca—O2x | 87.74 (10) | Caxiii—Nb2—O2v | 126.87 (13) |
Al2viii—Ca—O3viii | 38.27 (12) | Caxiii—Nb2—O3 | 115.13 (10) |
Al2ii—Ca—Al2iv | 108.78 (17) | Caxiii—Nb2—O3xvi | 64.87 (10) |
Al2ii—Ca—Nb2viii | 112.09 (5) | Caxvii—Nb2—O1 | 127.02 (14) |
Al2ii—Ca—Nb2ii | 0.0 | Caxvii—Nb2—O1xvi | 52.98 (14) |
Al2ii—Ca—Nb2iv | 108.78 (17) | Caxvii—Nb2—O2xv | 111.80 (13) |
Al2ii—Ca—O1ii | 36.23 (8) | Caxvii—Nb2—O2v | 68.20 (13) |
Al2ii—Ca—O1v | 149.36 (8) | Caxvii—Nb2—O3 | 135.45 (9) |
Al2ii—Ca—O1ix | 86.91 (16) | Caxvii—Nb2—O3xvi | 44.55 (9) |
Al2ii—Ca—O2 | 96.64 (11) | O1—Nb2—O1xvi | 180.0 |
Al2ii—Ca—O2v | 138.99 (10) | O1—Nb2—O2xv | 88.8 (2) |
Al2ii—Ca—O2x | 97.17 (19) | O1—Nb2—O2v | 91.2 (2) |
Al2ii—Ca—O3viii | 85.09 (11) | O1—Nb2—O3 | 90.34 (12) |
Al2iv—Ca—Nb2viii | 113.49 (5) | O1—Nb2—O3xvi | 89.66 (12) |
Al2iv—Ca—Nb2ii | 108.78 (17) | O1xvi—Nb2—O2xv | 91.2 (2) |
Al2iv—Ca—Nb2iv | 0.0 | O1xvi—Nb2—O2v | 88.8 (2) |
Al2iv—Ca—O1ii | 83.84 (16) | O1xvi—Nb2—O3 | 89.66 (12) |
Al2iv—Ca—O1v | 85.32 (10) | O1xvi—Nb2—O3xvi | 90.34 (12) |
Al2iv—Ca—O1ix | 36.54 (10) | O2xv—Nb2—O2v | 180.0 |
Al2iv—Ca—O2 | 149.26 (13) | O2xv—Nb2—O3 | 89.52 (14) |
Al2iv—Ca—O2v | 89.23 (9) | O2xv—Nb2—O3xvi | 90.48 (14) |
Al2iv—Ca—O2x | 36.72 (9) | O2v—Nb2—O3 | 90.48 (14) |
Al2iv—Ca—O3viii | 99.72 (13) | O2v—Nb2—O3xvi | 89.52 (14) |
Nb2viii—Ca—Nb2ii | 112.09 (5) | O3—Nb2—O3xvi | 180.0 |
Nb2viii—Ca—Nb2iv | 113.49 (5) | Cai—O1—Cav | 163.6 (3) |
Nb2viii—Ca—O1ii | 100.55 (10) | Cai—O1—Caxiii | 99.1 (2) |
Nb2viii—Ca—O1v | 38.30 (9) | Cai—O1—Al1 | 86.38 (13) |
Nb2viii—Ca—O1ix | 150.00 (12) | Cai—O1—Nb1 | 86.38 (13) |
Nb2viii—Ca—O2 | 38.11 (9) | Cai—O1—Al2 | 90.79 (16) |
Nb2viii—Ca—O2v | 92.2 (2) | Cai—O1—Nb2 | 90.79 (16) |
Nb2viii—Ca—O2x | 87.74 (10) | Cav—O1—Caxiii | 97.26 (15) |
Nb2viii—Ca—O3viii | 38.27 (12) | Cav—O1—Al1 | 90.40 (15) |
Nb2ii—Ca—Nb2iv | 108.78 (17) | Cav—O1—Nb1 | 90.40 (15) |
Nb2ii—Ca—O1ii | 36.23 (8) | Cav—O1—Al2 | 85.93 (11) |
Nb2ii—Ca—O1v | 149.36 (8) | Cav—O1—Nb2 | 85.93 (11) |
Nb2ii—Ca—O1ix | 86.91 (16) | Caxiii—O1—Al1 | 105.81 (16) |
Nb2ii—Ca—O2 | 96.64 (11) | Caxiii—O1—Nb1 | 105.81 (16) |
Nb2ii—Ca—O2v | 138.99 (10) | Caxiii—O1—Al2 | 97.06 (16) |
Nb2ii—Ca—O2x | 97.17 (19) | Caxiii—O1—Nb2 | 97.06 (16) |
Nb2ii—Ca—O3viii | 85.09 (11) | Al1—O1—Al2 | 157.1 (2) |
Nb2iv—Ca—O1ii | 83.84 (16) | Al1—O1—Nb2 | 157.1 (2) |
Nb2iv—Ca—O1v | 85.32 (10) | Nb1—O1—Al2 | 157.1 (2) |
Nb2iv—Ca—O1ix | 36.54 (10) | Nb1—O1—Nb2 | 157.1 (2) |
Nb2iv—Ca—O2 | 149.26 (13) | Ca—O2—Cav | 97.7 (2) |
Nb2iv—Ca—O2v | 89.23 (9) | Ca—O2—Caxiv | 164.9 (3) |
Nb2iv—Ca—O2x | 36.72 (9) | Ca—O2—Al1 | 91.51 (17) |
Nb2iv—Ca—O3viii | 99.72 (13) | Ca—O2—Nb1 | 91.51 (17) |
O1ii—Ca—O1v | 124.48 (8) | Ca—O2—Al2viii | 85.28 (13) |
O1ii—Ca—O1ix | 80.9 (2) | Ca—O2—Nb2viii | 85.28 (13) |
O1ii—Ca—O2 | 109.08 (7) | Cav—O2—Caxiv | 97.37 (15) |
O1ii—Ca—O2v | 167.1 (2) | Cav—O2—Al1 | 97.81 (17) |
O1ii—Ca—O2x | 61.94 (18) | Cav—O2—Nb1 | 97.81 (17) |
O1ii—Ca—O3viii | 63.22 (13) | Cav—O2—Al2viii | 104.09 (16) |
O1v—Ca—O1ix | 117.14 (12) | Cav—O2—Nb2viii | 104.09 (16) |
O1v—Ca—O2 | 64.25 (19) | Caxiv—O2—Al1 | 87.37 (13) |
O1v—Ca—O2v | 65.5 (2) | Caxiv—O2—Nb1 | 87.37 (13) |
O1v—Ca—O2x | 77.74 (6) | Caxiv—O2—Al2viii | 90.14 (16) |
O1v—Ca—O3viii | 65.40 (10) | Caxiv—O2—Nb2viii | 90.14 (16) |
O1ix—Ca—O2 | 167.3 (2) | Al1—O2—Al2viii | 158.1 (3) |
O1ix—Ca—O2v | 87.06 (7) | Al1—O2—Nb2viii | 158.1 (3) |
O1ix—Ca—O2x | 66.3 (2) | Nb1—O2—Al2viii | 158.1 (3) |
O1ix—Ca—O3viii | 127.8 (3) | Nb1—O2—Nb2viii | 158.1 (3) |
O2—Ca—O2v | 82.3 (2) | Caxv—O3—Cai | 104.74 (7) |
O2—Ca—O2x | 124.97 (7) | Caxv—O3—Al1i | 91.17 (18) |
O2—Ca—O3viii | 64.76 (13) | Caxv—O3—Nb1i | 91.17 (18) |
O2v—Ca—O2x | 117.07 (11) | Caxv—O3—Al2 | 89.64 (18) |
O2v—Ca—O3viii | 129.0 (3) | Caxv—O3—Nb2 | 89.64 (18) |
O2x—Ca—O3viii | 63.78 (10) | Cai—O3—Al1i | 100.8 (2) |
Caxi—Al1—Ca | 109.44 (17) | Cai—O3—Nb1i | 100.8 (2) |
Caxi—Al1—Cai | 71.56 (4) | Cai—O3—Al2 | 100.0 (2) |
Caxi—Al1—Caxii | 70.56 (17) | Cai—O3—Nb2 | 100.0 (2) |
Caxi—Al1—Cav | 180.0 | Al1i—O3—Al2 | 158.27 (7) |
Caxi—Al1—Caxiv | 108.44 (4) | Al1i—O3—Nb2 | 158.27 (7) |
Caxi—Al1—O1 | 126.48 (12) | Nb1i—O3—Al2 | 158.27 (7) |
Caxi—Al1—O1xii | 53.52 (12) | Nb1i—O3—Nb2 | 158.27 (7) |
Caxi—Al1—O2 | 133.51 (14) |
Symmetry codes: (i) −x+1/2, y−1/2, −z+1/2; (ii) −x+1/2, y+1/2, −z+1/2; (iii) −x+3/2, y−1/2, −z+1/2; (iv) −x+3/2, y+1/2, −z+1/2; (v) −x+1, −y+1, −z; (vi) −x+1, −y+1, −z+1; (vii) x+1, y, z; (viii) x, y+1, z; (ix) x+3/2, −y+3/2, z+3/2; (x) x+3/2, −y+5/2, z+3/2; (xi) x−1, y, z; (xii) −x, −y+1, −z; (xiii) x+1/2, −y+3/2, z+1/2; (xiv) x+1/2, −y+5/2, z+1/2; (xv) x, y−1, z; (xvi) −x+1, −y, −z; (xvii) x+3/2, −y+3/2, z+1/2. |
(Ca2CrTaO6) top
Crystal data top
Ca2CrO6Ta | V = 230.32 (1) Å3 |
Mr = 409.10 | Z = 2 |
Monoclinic, P21/n | Dx = 5.899 Mg m−3 |
Hall symbol: -P 2yn | Neutron radiation, λ = 1.8857 Å |
a = 5.42609 (8) Å | T = 298 K |
b = 5.49922 (7) Å | white |
c = 7.71863 (11) Å | ?, ? × ? × ? mm |
β = 90.017 (6)° |
Refinement top
Least-squares matrix: full | χ2 = 1.664 |
Rp = 0.044 | ? data points |
Rwp = 0.059 | 29 parameters |
Rexp = 0.046 | 0 restraints |
R(F2) = 0.03021 | (Δ/σ)max = 0.05 |
Crystal data top
Ca2CrO6Ta | β = 90.017 (6)° |
Mr = 409.10 | V = 230.32 (1) Å3 |
Monoclinic, P21/n | Z = 2 |
a = 5.42609 (8) Å | Neutron radiation, λ = 1.8857 Å |
b = 5.49922 (7) Å | T = 298 K |
c = 7.71863 (11) Å | ?, ? × ? × ? mm |
Refinement top
Rp = 0.044 | χ2 = 1.664 |
Rwp = 0.059 | ? data points |
Rexp = 0.046 | 29 parameters |
R(F2) = 0.03021 | 0 restraints |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cr1 | 0.0 | 0.5 | 0.0 | 0.0043 (3)* | 0.795 (11) |
Ta1 | 0.0 | 0.5 | 0.0 | 0.0043 (3)* | 0.205 (11) |
Cr2 | 0.5 | 0.0 | 0.0 | 0.0043 (3)* | 0.205 (11) |
Ta2 | 0.5 | 0.0 | 0.0 | 0.0043 (3)* | 0.795 (11) |
O1 | 0.2079 (8) | 0.2089 (7) | −0.0370 (5) | 0.0148 (12)* | |
O2 | 0.2931 (7) | 0.7077 (6) | −0.0435 (5) | 0.0001 (9)* | |
O3 | 0.4224 (2) | −0.01935 (18) | 0.2518 (8) | 0.0059 (3)* | |
Ca | 0.5055 (3) | 0.5382 (2) | 0.2488 (10) | 0.0124 (3)* |
Geometric parameters (Å, º) top
Cr1—O1 | 1.979 (4) | Ta2—Caxi | 3.366 (5) |
Cr1—O1i | 1.979 (4) | O1—Cr1 | 1.979 (4) |
Cr1—O2 | 1.987 (3) | O1—Ta1 | 1.979 (4) |
Cr1—O2i | 1.987 (3) | O1—Cr2 | 1.978 (4) |
Cr1—O3ii | 1.964 (6) | O1—Ta2 | 1.978 (4) |
Cr1—O3iii | 1.964 (6) | O1—Cav | 2.678 (8) |
Cr1—Caiv | 3.306 (5) | O1—Cavi | 2.651 (6) |
Cr1—Ca | 3.354 (5) | O1—Caiii | 2.405 (6) |
Cr1—Cav | 3.196 (5) | O2—Cr1 | 1.987 (3) |
Cr1—Caii | 3.538 (4) | O2—Ta1 | 1.987 (3) |
Cr1—Cai | 3.354 (5) | O2—Cr2xii | 1.989 (4) |
Cr1—Cavi | 3.306 (5) | O2—Ta2xii | 1.989 (4) |
Cr1—Caiii | 3.538 (4) | O2—Ca | 2.699 (7) |
Cr1—Cavii | 3.196 (5) | O2—Cavi | 2.353 (6) |
Ta1—O1 | 1.979 (4) | O2—Cavii | 2.638 (6) |
Ta1—O1i | 1.979 (4) | O3—Cr1v | 1.964 (6) |
Ta1—O2 | 1.987 (3) | O3—Ta1v | 1.964 (6) |
Ta1—O2i | 1.987 (3) | O3—Cr2 | 1.992 (6) |
Ta1—O3ii | 1.964 (6) | O3—Ta2 | 1.992 (6) |
Ta1—O3iii | 1.964 (6) | O3—Caix | 2.4748 (14) |
Ta1—Caiv | 3.306 (5) | O3—Ca | 3.0990 (14) |
Ta1—Ca | 3.354 (5) | O3—Cav | 2.344 (2) |
Ta1—Cav | 3.196 (5) | O3—Cax | 3.120 (2) |
Ta1—Caii | 3.538 (4) | Ca—Cr1 | 3.354 (5) |
Ta1—Cai | 3.354 (5) | Ca—Cr1xiii | 3.306 (5) |
Ta1—Cavi | 3.306 (5) | Ca—Cr1v | 3.538 (4) |
Ta1—Caiii | 3.538 (4) | Ca—Cr1ii | 3.196 (5) |
Ta1—Cavii | 3.196 (5) | Ca—Ta1 | 3.354 (5) |
Cr2—O1 | 1.978 (4) | Ca—Ta1xiii | 3.306 (5) |
Cr2—O1viii | 1.978 (4) | Ca—Ta1v | 3.538 (4) |
Cr2—O2ix | 1.989 (4) | Ca—Ta1ii | 3.196 (5) |
Cr2—O2vi | 1.989 (4) | Ca—Cr2 | 3.528 (4) |
Cr2—O3 | 1.992 (6) | Ca—Cr2xii | 3.184 (5) |
Cr2—O3viii | 1.992 (6) | Ca—Cr2ii | 3.366 (5) |
Cr2—Caix | 3.184 (5) | Ca—Cr2xiv | 3.317 (5) |
Cr2—Ca | 3.528 (4) | Ca—Ta2 | 3.528 (4) |
Cr2—Cav | 3.366 (5) | Ca—Ta2xii | 3.184 (5) |
Cr2—Cax | 3.317 (5) | Ca—Ta2ii | 3.366 (5) |
Cr2—Caviii | 3.528 (4) | Ca—Ta2xiv | 3.317 (5) |
Cr2—Cavi | 3.184 (5) | Ca—O1ii | 2.678 (8) |
Cr2—Caiii | 3.317 (5) | Ca—O1vi | 2.651 (6) |
Cr2—Caxi | 3.366 (5) | Ca—O1xv | 2.405 (6) |
Ta2—O1 | 1.978 (4) | Ca—O2 | 2.699 (7) |
Ta2—O1viii | 1.978 (4) | Ca—O2vi | 2.353 (6) |
Ta2—O2ix | 1.989 (4) | Ca—O2xvi | 2.638 (6) |
Ta2—O2vi | 1.989 (4) | Ca—O3 | 3.0990 (14) |
Ta2—O3 | 1.992 (6) | Ca—O3xii | 2.4748 (14) |
Ta2—O3viii | 1.992 (6) | Ca—O3ii | 2.344 (2) |
Ta2—Caix | 3.184 (5) | Ca—O3xiv | 3.120 (2) |
Ta2—Ca | 3.528 (4) | Ca—Cav | 3.905 (3) |
Ta2—Cav | 3.366 (5) | Ca—Caii | 3.905 (3) |
Ta2—Cax | 3.317 (5) | Ca—Cax | 3.821 (2) |
Ta2—Caviii | 3.528 (4) | Ca—Caxiv | 3.821 (2) |
Ta2—Cavi | 3.184 (5) | Ca—Cavi | 3.863 (16) |
Ta2—Caiii | 3.317 (5) | Ca—Caxvii | 3.902 (16) |
O1—Cr1—O1i | 179.9802 | Cr1xiii—Ca—Ta1 | 109.1 (2) |
O1—Cr1—O2 | 89.1 (2) | Cr1xiii—Ca—Ta1ii | 114.24 (4) |
O1—Cr1—O2i | 90.9 (2) | Cr1xiii—Ca—Cr2xii | 73.02 (13) |
O1—Cr1—O3ii | 88.56 (13) | Cr1xiii—Ca—Cr2xiv | 71.28 (4) |
O1—Cr1—O3iii | 91.44 (13) | Cr1xiii—Ca—Ta2xii | 73.02 (13) |
O1—Cr1—Caiv | 126.71 (11) | Cr1xiii—Ca—Ta2ii | 172.78 (4) |
O1—Cr1—Cav | 56.65 (13) | Cr1xiii—Ca—Ta2xiv | 71.28 (4) |
O1—Cr1—Cavi | 53.29 (11) | Cr1xiii—Ca—O1ii | 148.84 (17) |
O1—Cr1—Cavii | 123.35 (13) | Cr1xiii—Ca—O1vi | 36.76 (11) |
O1i—Cr1—O2 | 90.9 (2) | Cr1xiii—Ca—O1xv | 89.60 (11) |
O1i—Cr1—O2i | 89.1 (2) | Cr1xiii—Ca—O2 | 83.3 (2) |
O1i—Cr1—O3ii | 91.44 (13) | Cr1xiii—Ca—O2vi | 36.41 (11) |
O1i—Cr1—O3iii | 88.56 (13) | Cr1xiii—Ca—O2xvi | 84.65 (9) |
O1i—Cr1—Caiv | 53.29 (11) | Cr1xiii—Ca—O3xii | 102.47 (16) |
O1i—Cr1—Cav | 123.35 (13) | Cr1xiii—Ca—O3ii | 142.6 (3) |
O1i—Cr1—Cavi | 126.71 (11) | Cr1xiii—Ca—Cav | 122.3 (2) |
O1i—Cr1—Cavii | 56.65 (13) | Cr1xiii—Ca—Caii | 128.6 (2) |
O2—Cr1—O2i | 180.0 | Cr1xiii—Ca—Cax | 52.67 (12) |
O2—Cr1—O3ii | 91.40 (11) | Cr1xiii—Ca—Caxiv | 59.00 (12) |
O2—Cr1—O3iii | 88.60 (11) | Cr1xiii—Ca—Cavi | 55.13 (12) |
O2—Cr1—Caiv | 135.34 (11) | Cr1xiii—Ca—Caxvii | 125.67 (13) |
O2—Cr1—Cav | 124.55 (11) | Cr1ii—Ca—Ta1 | 112.91 (4) |
O2—Cr1—Cavi | 44.66 (11) | Cr1ii—Ca—Ta1xiii | 114.24 (4) |
O2—Cr1—Cavii | 55.45 (11) | Cr1ii—Ca—Cr2xii | 74.45 (3) |
O2i—Cr1—O3ii | 88.60 (11) | Cr1ii—Ca—Cr2xiv | 72.74 (12) |
O2i—Cr1—O3iii | 91.40 (11) | Cr1ii—Ca—Ta2xii | 74.45 (3) |
O2i—Cr1—Caiv | 44.66 (11) | Cr1ii—Ca—Ta2ii | 72.07 (12) |
O2i—Cr1—Cav | 55.45 (11) | Cr1ii—Ca—Ta2xiv | 72.74 (12) |
O2i—Cr1—Cavi | 135.34 (11) | Cr1ii—Ca—O1ii | 38.11 (11) |
O2i—Cr1—Cavii | 124.55 (11) | Cr1ii—Ca—O1vi | 87.87 (10) |
O3ii—Cr1—O3iii | 180.0 | Cr1ii—Ca—O1xv | 92.1 (2) |
O3ii—Cr1—Caiv | 67.10 (12) | Cr1ii—Ca—O2 | 103.21 (9) |
O3ii—Cr1—Cav | 50.74 (12) | Cr1ii—Ca—O2vi | 150.46 (12) |
O3ii—Cr1—Cavi | 112.90 (12) | Cr1ii—Ca—O2xvi | 38.34 (10) |
O3ii—Cr1—Cavii | 129.26 (12) | Cr1ii—Ca—O3xii | 37.91 (15) |
O3iii—Cr1—Caiv | 112.90 (12) | Cr1ii—Ca—O3ii | 95.68 (16) |
O3iii—Cr1—Cav | 129.26 (12) | Cr1ii—Ca—Cav | 123.4 (2) |
O3iii—Cr1—Cavi | 67.10 (12) | Cr1ii—Ca—Caii | 55.30 (11) |
O3iii—Cr1—Cavii | 50.74 (12) | Cr1ii—Ca—Cax | 125.1 (2) |
Caiv—Cr1—Cav | 71.96 (4) | Cr1ii—Ca—Caxiv | 55.37 (12) |
Caiv—Cr1—Cavi | 180.0 | Cr1ii—Ca—Cavi | 133.58 (15) |
Caiv—Cr1—Cavii | 108.04 (4) | Cr1ii—Ca—Caxvii | 58.81 (14) |
Cav—Cr1—Cavi | 108.04 (4) | Ta1—Ca—Ta1xiii | 109.1 (2) |
Cav—Cr1—Cavii | 179.972 | Ta1—Ca—Ta1ii | 112.91 (4) |
Cavi—Cr1—Cavii | 71.96 (4) | Ta1—Ca—Cr2xii | 72.37 (12) |
O1—Ta1—O1i | 179.9802 | Ta1—Ca—Cr2xiv | 172.73 (5) |
O1—Ta1—O2 | 89.1 (2) | Ta1—Ca—Ta2xii | 72.37 (12) |
O1—Ta1—O2i | 90.9 (2) | Ta1—Ca—Ta2ii | 70.09 (3) |
O1—Ta1—O3ii | 88.56 (13) | Ta1—Ca—Ta2xiv | 172.73 (5) |
O1—Ta1—O3iii | 91.44 (13) | Ta1—Ca—O1ii | 98.27 (10) |
O1—Ta1—Caiv | 126.71 (11) | Ta1—Ca—O1vi | 99.2 (3) |
O1—Ta1—Ca | 70.56 (12) | Ta1—Ca—O1xv | 136.99 (11) |
O1—Ta1—Cav | 56.65 (13) | Ta1—Ca—O2 | 36.31 (9) |
O1—Ta1—Cai | 109.44 (12) | Ta1—Ca—O2vi | 87.6 (2) |
O1—Ta1—Cavi | 53.29 (11) | Ta1—Ca—O2xvi | 149.84 (9) |
O1—Ta1—Cavii | 123.35 (13) | Ta1—Ca—O3xii | 85.30 (14) |
O1i—Ta1—O2 | 90.9 (2) | Ta1—Ca—O3ii | 34.95 (16) |
O1i—Ta1—O2i | 89.1 (2) | Ta1—Ca—Cav | 51.55 (11) |
O1i—Ta1—O3ii | 91.44 (13) | Ta1—Ca—Caii | 57.75 (11) |
O1i—Ta1—O3iii | 88.56 (13) | Ta1—Ca—Cax | 121.7 (2) |
O1i—Ta1—Caiv | 53.29 (11) | Ta1—Ca—Caxiv | 128.0 (2) |
O1i—Ta1—Ca | 109.44 (12) | Ta1—Ca—Cavi | 53.97 (11) |
O1i—Ta1—Cav | 123.35 (13) | Ta1—Ca—Caxvii | 123.33 (13) |
O1i—Ta1—Cai | 70.56 (12) | Ta1xiii—Ca—Ta1ii | 114.24 (4) |
O1i—Ta1—Cavi | 126.71 (11) | Ta1xiii—Ca—Cr2xii | 73.02 (13) |
O1i—Ta1—Cavii | 56.65 (13) | Ta1xiii—Ca—Cr2xiv | 71.28 (4) |
O2—Ta1—O2i | 180.0 | Ta1xiii—Ca—Ta2xii | 73.02 (13) |
O2—Ta1—O3ii | 91.40 (11) | Ta1xiii—Ca—Ta2ii | 172.78 (4) |
O2—Ta1—O3iii | 88.60 (11) | Ta1xiii—Ca—Ta2xiv | 71.28 (4) |
O2—Ta1—Caiv | 135.34 (11) | Ta1xiii—Ca—O1ii | 148.84 (17) |
O2—Ta1—Ca | 53.57 (13) | Ta1xiii—Ca—O1vi | 36.76 (11) |
O2—Ta1—Cav | 124.55 (11) | Ta1xiii—Ca—O1xv | 89.60 (11) |
O2—Ta1—Cai | 126.43 (13) | Ta1xiii—Ca—O2 | 83.3 (2) |
O2—Ta1—Cavi | 44.66 (11) | Ta1xiii—Ca—O2vi | 36.41 (11) |
O2—Ta1—Cavii | 55.45 (11) | Ta1xiii—Ca—O2xvi | 84.65 (9) |
O2i—Ta1—O3ii | 88.60 (11) | Ta1xiii—Ca—O3xii | 102.47 (16) |
O2i—Ta1—O3iii | 91.40 (11) | Ta1xiii—Ca—O3ii | 142.6 (3) |
O2i—Ta1—Caiv | 44.66 (11) | Ta1xiii—Ca—Cav | 122.3 (2) |
O2i—Ta1—Ca | 126.43 (13) | Ta1xiii—Ca—Caii | 128.6 (2) |
O2i—Ta1—Cav | 55.45 (11) | Ta1xiii—Ca—Cax | 52.67 (12) |
O2i—Ta1—Cai | 53.57 (13) | Ta1xiii—Ca—Caxiv | 59.00 (12) |
O2i—Ta1—Cavi | 135.34 (11) | Ta1xiii—Ca—Cavi | 55.13 (12) |
O2i—Ta1—Cavii | 124.55 (11) | Ta1xiii—Ca—Caxvii | 125.67 (13) |
O3ii—Ta1—O3iii | 180.0 | Ta1ii—Ca—Cr2xii | 74.45 (3) |
O3ii—Ta1—Caiv | 67.10 (12) | Ta1ii—Ca—Cr2xiv | 72.74 (12) |
O3ii—Ta1—Ca | 43.12 (13) | Ta1ii—Ca—Ta2xii | 74.45 (3) |
O3ii—Ta1—Cav | 50.74 (12) | Ta1ii—Ca—Ta2ii | 72.07 (12) |
O3ii—Ta1—Cai | 136.88 (13) | Ta1ii—Ca—Ta2xiv | 72.74 (12) |
O3ii—Ta1—Cavi | 112.90 (12) | Ta1ii—Ca—O1ii | 38.11 (11) |
O3ii—Ta1—Cavii | 129.26 (12) | Ta1ii—Ca—O1vi | 87.87 (10) |
O3iii—Ta1—Caiv | 112.90 (12) | Ta1ii—Ca—O1xv | 92.1 (2) |
O3iii—Ta1—Ca | 136.88 (13) | Ta1ii—Ca—O2 | 103.21 (9) |
O3iii—Ta1—Cav | 129.26 (12) | Ta1ii—Ca—O2vi | 150.46 (12) |
O3iii—Ta1—Cai | 43.12 (13) | Ta1ii—Ca—O2xvi | 38.34 (10) |
O3iii—Ta1—Cavi | 67.10 (12) | Ta1ii—Ca—O3xii | 37.91 (15) |
O3iii—Ta1—Cavii | 50.74 (12) | Ta1ii—Ca—O3ii | 95.68 (16) |
Caiv—Ta1—Ca | 109.1 (2) | Ta1ii—Ca—Cav | 123.4 (2) |
Caiv—Ta1—Cav | 71.96 (4) | Ta1ii—Ca—Caii | 55.30 (11) |
Caiv—Ta1—Cai | 70.9 (2) | Ta1ii—Ca—Cax | 125.1 (2) |
Caiv—Ta1—Cavi | 180.0 | Ta1ii—Ca—Caxiv | 55.37 (12) |
Caiv—Ta1—Cavii | 108.04 (4) | Ta1ii—Ca—Cavi | 133.58 (15) |
Ca—Ta1—Cav | 73.15 (4) | Ta1ii—Ca—Caxvii | 58.81 (14) |
Ca—Ta1—Cai | 180.0 | Cr2xii—Ca—Cr2xiv | 114.24 (4) |
Ca—Ta1—Cavi | 70.9 (2) | Cr2xii—Ca—Ta2xii | 0.0 |
Ca—Ta1—Cavii | 106.85 (4) | Cr2xii—Ca—Ta2ii | 112.93 (4) |
Cav—Ta1—Cai | 106.85 (4) | Cr2xii—Ca—Ta2xiv | 114.24 (4) |
Cav—Ta1—Cavi | 108.04 (4) | Cr2xii—Ca—O1ii | 102.55 (9) |
Cav—Ta1—Cavii | 179.972 | Cr2xii—Ca—O1vi | 38.28 (11) |
Cai—Ta1—Cavi | 109.1 (2) | Cr2xii—Ca—O1xv | 150.39 (12) |
Cai—Ta1—Cavii | 73.15 (4) | Cr2xii—Ca—O2 | 38.42 (10) |
Cavi—Ta1—Cavii | 71.96 (4) | Cr2xii—Ca—O2vi | 93.2 (3) |
O1—Cr2—O1viii | 180.0 | Cr2xii—Ca—O2xvi | 87.11 (9) |
O1—Cr2—O2ix | 89.6 (2) | Cr2xii—Ca—O3xii | 38.73 (15) |
O1—Cr2—O2vi | 90.4 (2) | Cr2xii—Ca—O3ii | 95.59 (16) |
O1—Cr2—O3 | 90.13 (13) | Cr2xii—Ca—Cav | 123.9 (2) |
O1—Cr2—O3viii | 89.87 (13) | Cr2xii—Ca—Caii | 55.58 (11) |
O1—Cr2—Caix | 123.90 (11) | Cr2xii—Ca—Cax | 125.7 (3) |
O1—Cr2—Cax | 134.08 (13) | Cr2xii—Ca—Caxiv | 55.63 (12) |
O1—Cr2—Cavi | 56.10 (11) | Cr2xii—Ca—Cavi | 59.15 (14) |
O1—Cr2—Caiii | 45.92 (13) | Cr2xii—Ca—Caxvii | 133.25 (15) |
O1viii—Cr2—O2ix | 90.4 (2) | Cr2xiv—Ca—Ta2xii | 114.24 (4) |
O1viii—Cr2—O2vi | 89.6 (2) | Cr2xiv—Ca—Ta2ii | 108.6 (2) |
O1viii—Cr2—O3 | 89.87 (13) | Cr2xiv—Ca—Ta2xiv | 0.0 |
O1viii—Cr2—O3viii | 90.13 (13) | Cr2xiv—Ca—O1ii | 83.5 (2) |
O1viii—Cr2—Caix | 56.10 (11) | Cr2xiv—Ca—O1vi | 85.36 (10) |
O1viii—Cr2—Cax | 45.92 (13) | Cr2xiv—Ca—O1xv | 36.22 (11) |
O1viii—Cr2—Cavi | 123.90 (11) | Cr2xiv—Ca—O2 | 148.84 (17) |
O1viii—Cr2—Caiii | 134.08 (13) | Cr2xiv—Ca—O2vi | 88.94 (11) |
O2ix—Cr2—O2vi | 179.9802 | Cr2xiv—Ca—O2xvi | 36.85 (10) |
O2ix—Cr2—O3 | 90.11 (11) | Cr2xiv—Ca—O3xii | 101.77 (16) |
O2ix—Cr2—O3viii | 89.89 (11) | Cr2xiv—Ca—O3ii | 142.6 (3) |
O2ix—Cr2—Caix | 57.48 (12) | Cr2xiv—Ca—Cav | 121.8 (2) |
O2ix—Cr2—Cax | 127.32 (10) | Cr2xiv—Ca—Caii | 128.0 (2) |
O2ix—Cr2—Cavi | 122.52 (12) | Cr2xiv—Ca—Cax | 52.41 (12) |
O2ix—Cr2—Caiii | 52.68 (10) | Cr2xiv—Ca—Caxiv | 58.74 (12) |
O2vi—Cr2—O3 | 89.89 (11) | Cr2xiv—Ca—Cavi | 125.91 (13) |
O2vi—Cr2—O3viii | 90.11 (11) | Cr2xiv—Ca—Caxvii | 54.87 (12) |
O2vi—Cr2—Caix | 122.52 (12) | Ta2xii—Ca—Ta2ii | 112.93 (4) |
O2vi—Cr2—Cax | 52.68 (10) | Ta2xii—Ca—Ta2xiv | 114.24 (4) |
O2vi—Cr2—Cavi | 57.48 (12) | Ta2xii—Ca—O1ii | 102.55 (9) |
O2vi—Cr2—Caiii | 127.32 (10) | Ta2xii—Ca—O1vi | 38.28 (11) |
O3—Cr2—O3viii | 179.972 | Ta2xii—Ca—O1xv | 150.39 (12) |
O3—Cr2—Caix | 51.01 (11) | Ta2xii—Ca—O2 | 38.42 (10) |
O3—Cr2—Cax | 66.67 (13) | Ta2xii—Ca—O2vi | 93.2 (3) |
O3—Cr2—Cavi | 128.99 (11) | Ta2xii—Ca—O2xvi | 87.11 (9) |
O3—Cr2—Caiii | 113.33 (13) | Ta2xii—Ca—O3xii | 38.73 (15) |
O3viii—Cr2—Caix | 128.99 (11) | Ta2xii—Ca—O3ii | 95.59 (16) |
O3viii—Cr2—Cax | 113.33 (13) | Ta2xii—Ca—Cav | 123.9 (2) |
O3viii—Cr2—Cavi | 51.01 (11) | Ta2xii—Ca—Caii | 55.58 (11) |
O3viii—Cr2—Caiii | 66.67 (13) | Ta2xii—Ca—Cax | 125.7 (3) |
Caix—Cr2—Cax | 71.97 (4) | Ta2xii—Ca—Caxiv | 55.63 (12) |
Caix—Cr2—Cavi | 180.0 | Ta2xii—Ca—Cavi | 59.15 (14) |
Caix—Cr2—Caiii | 108.03 (4) | Ta2xii—Ca—Caxvii | 133.25 (15) |
Cax—Cr2—Cavi | 108.03 (4) | Ta2ii—Ca—Ta2xiv | 108.6 (2) |
Cax—Cr2—Caiii | 179.9802 | Ta2ii—Ca—O1ii | 35.98 (10) |
Cavi—Cr2—Caiii | 71.97 (4) | Ta2ii—Ca—O1vi | 150.03 (10) |
O1—Ta2—O1viii | 180.0 | Ta2ii—Ca—O1xv | 86.6 (2) |
O1—Ta2—O2ix | 89.6 (2) | Ta2ii—Ca—O2 | 98.92 (9) |
O1—Ta2—O2vi | 90.4 (2) | Ta2ii—Ca—O2vi | 136.97 (10) |
O1—Ta2—O3 | 90.13 (13) | Ta2ii—Ca—O2xvi | 99.5 (2) |
O1—Ta2—O3viii | 89.87 (13) | Ta2ii—Ca—O3xii | 84.68 (13) |
O1—Ta2—Caix | 123.90 (11) | Ta2ii—Ca—O3ii | 35.43 (17) |
O1—Ta2—Cav | 52.70 (14) | Ta2ii—Ca—Cav | 51.28 (12) |
O1—Ta2—Cax | 134.08 (13) | Ta2ii—Ca—Caii | 57.48 (12) |
O1—Ta2—Cavi | 56.10 (11) | Ta2ii—Ca—Cax | 121.2 (2) |
O1—Ta2—Caiii | 45.92 (13) | Ta2ii—Ca—Caxiv | 127.4 (2) |
O1—Ta2—Caxi | 127.30 (14) | Ta2ii—Ca—Cavi | 123.60 (12) |
O1viii—Ta2—O2ix | 90.4 (2) | Ta2ii—Ca—Caxvii | 53.69 (11) |
O1viii—Ta2—O2vi | 89.6 (2) | Ta2xiv—Ca—O1ii | 83.5 (2) |
O1viii—Ta2—O3 | 89.87 (13) | Ta2xiv—Ca—O1vi | 85.36 (10) |
O1viii—Ta2—O3viii | 90.13 (13) | Ta2xiv—Ca—O1xv | 36.22 (11) |
O1viii—Ta2—Caix | 56.10 (11) | Ta2xiv—Ca—O2 | 148.84 (17) |
O1viii—Ta2—Cav | 127.30 (14) | Ta2xiv—Ca—O2vi | 88.94 (11) |
O1viii—Ta2—Cax | 45.92 (13) | Ta2xiv—Ca—O2xvi | 36.85 (10) |
O1viii—Ta2—Cavi | 123.90 (11) | Ta2xiv—Ca—O3xii | 101.77 (16) |
O1viii—Ta2—Caiii | 134.08 (13) | Ta2xiv—Ca—O3ii | 142.6 (3) |
O1viii—Ta2—Caxi | 52.70 (14) | Ta2xiv—Ca—Cav | 121.8 (2) |
O2ix—Ta2—O2vi | 179.9802 | Ta2xiv—Ca—Caii | 128.0 (2) |
O2ix—Ta2—O3 | 90.11 (11) | Ta2xiv—Ca—Cax | 52.41 (12) |
O2ix—Ta2—O3viii | 89.89 (11) | Ta2xiv—Ca—Caxiv | 58.74 (12) |
O2ix—Ta2—Caix | 57.48 (12) | Ta2xiv—Ca—Cavi | 125.91 (13) |
O2ix—Ta2—Cav | 71.79 (11) | Ta2xiv—Ca—Caxvii | 54.87 (12) |
O2ix—Ta2—Cax | 127.32 (10) | O1ii—Ca—O1vi | 125.60 (10) |
O2ix—Ta2—Cavi | 122.52 (12) | O1ii—Ca—O1xv | 79.9 (3) |
O2ix—Ta2—Caiii | 52.68 (10) | O1ii—Ca—O2 | 112.86 (6) |
O2ix—Ta2—Caxi | 108.21 (11) | O1ii—Ca—O2vi | 164.2 (3) |
O2vi—Ta2—O3 | 89.89 (11) | O1ii—Ca—O2xvi | 64.2 (2) |
O2vi—Ta2—O3viii | 90.11 (11) | O1ii—Ca—O3xii | 64.44 (16) |
O2vi—Ta2—Caix | 122.52 (12) | O1ii—Ca—O3ii | 67.69 (18) |
O2vi—Ta2—Cav | 108.21 (11) | O1ii—Ca—Cav | 86.3 (2) |
O2vi—Ta2—Cax | 52.68 (10) | O1ii—Ca—Caii | 56.08 (15) |
O2vi—Ta2—Cavi | 57.48 (12) | O1ii—Ca—Cax | 123.3 (4) |
O2vi—Ta2—Caiii | 127.32 (10) | O1ii—Ca—Caxiv | 92.5 (2) |
O2vi—Ta2—Caxi | 71.79 (11) | O1ii—Ca—Cavi | 149.00 (16) |
O3—Ta2—O3viii | 179.972 | O1ii—Ca—Caxvii | 37.37 (16) |
O3—Ta2—Caix | 51.01 (11) | O1vi—Ca—O1xv | 116.91 (10) |
O3—Ta2—Cav | 43.00 (12) | O1vi—Ca—O2 | 63.5 (2) |
O3—Ta2—Cax | 66.67 (13) | O1vi—Ca—O2vi | 67.3 (2) |
O3—Ta2—Cavi | 128.99 (11) | O1vi—Ca—O2xvi | 75.51 (5) |
O3—Ta2—Caiii | 113.33 (13) | O1vi—Ca—O3xii | 66.23 (13) |
O3—Ta2—Caxi | 137.00 (12) | O1vi—Ca—O3ii | 130.6 (3) |
O3viii—Ta2—Caix | 128.99 (11) | O1vi—Ca—Cav | 142.1 (4) |
O3viii—Ta2—Cav | 137.00 (12) | O1vi—Ca—Caii | 92.88 (18) |
O3viii—Ta2—Cax | 113.33 (13) | O1vi—Ca—Cax | 88.46 (18) |
O3viii—Ta2—Cavi | 51.01 (11) | O1vi—Ca—Caxiv | 38.56 (13) |
O3viii—Ta2—Caiii | 66.67 (13) | O1vi—Ca—Cavi | 56.8 (2) |
O3viii—Ta2—Caxi | 43.00 (12) | O1vi—Ca—Caxvii | 132.7 (2) |
Caix—Ta2—Cav | 73.13 (4) | O1xv—Ca—O2 | 164.7 (3) |
Caix—Ta2—Cax | 71.97 (4) | O1xv—Ca—O2vi | 85.77 (6) |
Caix—Ta2—Cavi | 180.0 | O1xv—Ca—O2xvi | 67.1 (2) |
Caix—Ta2—Caiii | 108.03 (4) | O1xv—Ca—O3xii | 129.2 (3) |
Caix—Ta2—Caxi | 106.87 (4) | O1xv—Ca—O3ii | 112.2 (3) |
Cav—Ta2—Cax | 108.6 (2) | O1xv—Ca—Cav | 85.58 (19) |
Cav—Ta2—Cavi | 106.87 (4) | O1xv—Ca—Caii | 135.9 (4) |
Cav—Ta2—Caiii | 71.4 (2) | O1xv—Ca—Cax | 43.38 (13) |
Cav—Ta2—Caxi | 179.972 | O1xv—Ca—Caxiv | 95.0 (2) |
Cax—Ta2—Cavi | 108.03 (4) | O1xv—Ca—Cavi | 128.97 (17) |
Cax—Ta2—Caiii | 179.9802 | O1xv—Ca—Caxvii | 42.52 (16) |
Cax—Ta2—Caxi | 71.4 (2) | O2—Ca—O2vi | 80.5 (3) |
Cavi—Ta2—Caiii | 71.97 (4) | O2—Ca—O2xvi | 125.28 (10) |
Cavi—Ta2—Caxi | 73.13 (4) | O2—Ca—O3xii | 65.83 (17) |
Caiii—Ta2—Caxi | 108.6 (2) | O2—Ca—O3ii | 67.79 (17) |
Cr1—O1—Cr2 | 154.9 (2) | O2—Ca—Cav | 86.8 (2) |
Cr1—O1—Ta2 | 154.9 (2) | O2—Ca—Caii | 57.16 (15) |
Cr1—O1—Cav | 85.25 (15) | O2—Ca—Cax | 123.3 (4) |
Cr1—O1—Cavi | 89.95 (14) | O2—Ca—Caxiv | 93.0 (2) |
Cr1—O1—Caiii | 107.22 (17) | O2—Ca—Cavi | 36.90 (15) |
Ta1—O1—Cr2 | 154.9 (2) | O2—Ca—Caxvii | 149.46 (17) |
Ta1—O1—Ta2 | 154.9 (2) | O2vi—Ca—O2xvi | 116.05 (10) |
Ta1—O1—Cav | 85.25 (15) | O2vi—Ca—O3xii | 131.0 (3) |
Ta1—O1—Cavi | 89.95 (14) | O2vi—Ca—O3ii | 112.4 (3) |
Ta1—O1—Caiii | 107.22 (17) | O2vi—Ca—Cav | 85.91 (17) |
Cr2—O1—Cav | 91.32 (14) | O2vi—Ca—Caii | 137.6 (4) |
Cr2—O1—Cavi | 85.61 (15) | O2vi—Ca—Cax | 42.87 (12) |
Cr2—O1—Caiii | 97.86 (17) | O2vi—Ca—Caxiv | 95.4 (2) |
Ta2—O1—Cav | 91.32 (14) | O2vi—Ca—Cavi | 43.54 (17) |
Ta2—O1—Cavi | 85.61 (15) | O2vi—Ca—Caxvii | 127.95 (17) |
Ta2—O1—Caiii | 97.86 (17) | O2xvi—Ca—O3xii | 65.23 (13) |
Cav—O1—Cavi | 161.8 (3) | O2xvi—Ca—O3ii | 131.2 (3) |
Cav—O1—Caiii | 100.1 (3) | O2xvi—Ca—Cav | 142.2 (4) |
Cavi—O1—Caiii | 98.06 (14) | O2xvi—Ca—Caii | 92.51 (17) |
Cr1—O2—Cr2xii | 152.6 (2) | O2xvi—Ca—Cax | 88.14 (17) |
Cr1—O2—Ta2xii | 152.6 (2) | O2xvi—Ca—Caxiv | 37.36 (12) |
Cr1—O2—Ca | 90.11 (12) | O2xvi—Ca—Cavi | 132.1 (2) |
Cr1—O2—Cavi | 98.94 (16) | O2xvi—Ca—Caxvii | 57.44 (19) |
Cr1—O2—Cavii | 86.21 (14) | O3xii—Ca—O3ii | 87.26 (6) |
Ta1—O2—Cr2xii | 152.6 (2) | O3xii—Ca—Cav | 124.25 (8) |
Ta1—O2—Ta2xii | 152.6 (2) | O3xii—Ca—Caii | 34.74 (3) |
Ta1—O2—Ca | 90.11 (12) | O3xii—Ca—Cax | 146.51 (8) |
Ta1—O2—Cavi | 98.94 (16) | O3xii—Ca—Caxiv | 54.48 (3) |
Ta1—O2—Cavii | 86.21 (14) | O3xii—Ca—Cavi | 96.5 (3) |
Cr2xii—O2—Ca | 84.10 (13) | O3xii—Ca—Caxvii | 95.4 (3) |
Cr2xii—O2—Cavi | 108.40 (16) | O3ii—Ca—Cav | 37.00 (4) |
Cr2xii—O2—Cavii | 90.47 (13) | O3ii—Ca—Caii | 52.52 (5) |
Ta2xii—O2—Ca | 84.10 (13) | O3ii—Ca—Cax | 126.22 (5) |
Ta2xii—O2—Cavi | 108.40 (16) | O3ii—Ca—Caxiv | 141.73 (5) |
Ta2xii—O2—Cavii | 90.47 (13) | O3ii—Ca—Cavi | 88.2 (2) |
Ca—O2—Cavi | 99.6 (3) | O3ii—Ca—Caxvii | 88.4 (3) |
Ca—O2—Cavii | 160.7 (3) | Cav—Ca—Caii | 89.51 (7) |
Cavi—O2—Cavii | 99.78 (13) | Cav—Ca—Cax | 89.218 (3) |
Cr1v—O3—Cr2 | 154.64 (6) | Cav—Ca—Caxiv | 178.6 (2) |
Cr1v—O3—Ta2 | 154.64 (6) | Cav—Ca—Cavi | 85.3 (2) |
Cr1v—O3—Caix | 91.4 (2) | Cav—Ca—Caxvii | 84.7 (2) |
Cr1v—O3—Cav | 101.9 (3) | Caii—Ca—Cax | 178.6 (2) |
Ta1v—O3—Cr2 | 154.64 (6) | Caii—Ca—Caxiv | 89.218 (3) |
Ta1v—O3—Ta2 | 154.64 (6) | Caii—Ca—Cavi | 94.1 (3) |
Ta1v—O3—Caix | 91.4 (2) | Caii—Ca—Caxvii | 93.4 (3) |
Ta1v—O3—Cav | 101.9 (3) | Cax—Ca—Caxiv | 92.04 (7) |
Cr2—O3—Caix | 90.3 (2) | Cax—Ca—Cavi | 86.4 (2) |
Cr2—O3—Cav | 101.6 (3) | Cax—Ca—Caxvii | 85.9 (2) |
Ta2—O3—Caix | 90.3 (2) | Caxiv—Ca—Cavi | 95.4 (3) |
Ta2—O3—Cav | 101.6 (3) | Caxiv—Ca—Caxvii | 94.8 (3) |
Caix—O3—Cav | 108.25 (6) | Cavi—Ca—Caxvii | 167.46 (7) |
Cr1xiii—Ca—Cr1ii | 114.24 (4) |
Symmetry codes: (i) −x, −y+1, −z; (ii) −x+1/2, y+1/2, −z+1/2; (iii) x+1/2, −y+3/2, z+1/2; (iv) x−1, y, z; (v) −x+1/2, y−1/2, −z+1/2; (vi) −x+1, −y+1, −z; (vii) x+1/2, −y+5/2, z+1/2; (viii) −x+1, −y, −z; (ix) x, y−1, z; (x) −x+3/2, y−1/2, −z+1/2; (xi) x+3/2, −y+3/2, z+1/2; (xii) x, y+1, z; (xiii) x+1, y, z; (xiv) −x+3/2, y+1/2, −z+1/2; (xv) x+3/2, −y+3/2, z+3/2; (xvi) x+3/2, −y+5/2, z+3/2; (xvii) −x+1, −y+1, −z+1. |
(Sr2CrTaO6) top
Crystal data top
CrO6Sr2Ta | Z = 2 |
Mr = 504.18 | Dx = 6.836 Mg m−3 |
Tetragonal, I4/m | Neutron radiation, λ = 1.8857 Å |
Hall symbol: -I 4 | T = 298 K |
a = 5.57516 (18) Å | white |
c = 7.8808 (5) Å | ?, ? × ? × ? mm |
V = 244.95 (2) Å3 |
Refinement top
Least-squares matrix: full | χ2 = 2.592 |
Rp = 0.071 | ? data points |
Rwp = 0.093 | 27 parameters |
Rexp = 0.058 | 12 restraints |
R(F2) = 0.02440 | (Δ/σ)max = 0.01 |
Crystal data top
CrO6Sr2Ta | V = 244.95 (2) Å3 |
Mr = 504.18 | Z = 2 |
Tetragonal, I4/m | Neutron radiation, λ = 1.8857 Å |
a = 5.57516 (18) Å | T = 298 K |
c = 7.8808 (5) Å | ?, ? × ? × ? mm |
Refinement top
Rp = 0.071 | χ2 = 2.592 |
Rwp = 0.093 | ? data points |
Rexp = 0.058 | 27 parameters |
R(F2) = 0.02440 | 12 restraints |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Sr | 0.0 | 0.5 | 0.25 | 0.0143 (5)* | |
Cr1 | 0.0 | 0.0 | 0.0 | 0.0076 (6)* | 0.205 (21) |
Ta1 | 0.0 | 0.0 | 0.0 | 0.0076 (6)* | 0.795 (21) |
Cr2 | 0.5 | 0.5 | 0.0 | 0.0076 (6)* | 0.795 (21) |
Ta2 | 0.5 | 0.5 | 0.0 | 0.0076 (6)* | 0.205 (21) |
O1 | 0.0 | 0.0 | 0.2501 (9) | 0.010 (3)* | |
O2 | 0.2655 (6) | 0.2342 (8) | 0.0 | 0.0110 (15)* |
Geometric parameters (Å, º) top
Sr—Sri | 3.9423 (3) | Ta1—Srv | 3.4136 (1) |
Sr—Srii | 3.9423 (3) | Ta1—Srxxi | 3.4136 (1) |
Sr—Sriii | 3.9423 (3) | Ta1—Srxxii | 3.4136 (1) |
Sr—Sriv | 3.9423 (3) | Ta1—O1 | 1.971 (7) |
Sr—Srv | 3.9404 (3) | Ta1—O1xx | 1.971 (7) |
Sr—Srvi | 3.9404 (3) | Ta1—O2 | 1.974 (5) |
Sr—Cr1 | 3.4136 (1) | Ta1—O2i | 1.974 (5) |
Sr—Cr1vii | 3.4136 (1) | Ta1—O2xxiii | 1.974 (5) |
Sr—Cr1viii | 3.4136 (1) | Ta1—O2xxiv | 1.974 (5) |
Sr—Cr1ix | 3.4136 (1) | Cr2—Sr | 3.4136 (1) |
Sr—Ta1 | 3.4136 (1) | Cr2—Srxxv | 3.4136 (1) |
Sr—Ta1vii | 3.4136 (1) | Cr2—Sriii | 3.4136 (1) |
Sr—Ta1viii | 3.4136 (1) | Cr2—Sriv | 3.4136 (1) |
Sr—Ta1ix | 3.4136 (1) | Cr2—Srv | 3.4136 (1) |
Sr—Cr2x | 3.4136 (1) | Cr2—Srxxvi | 3.4136 (1) |
Sr—Cr2 | 3.4136 (1) | Cr2—Srxxii | 3.4136 (1) |
Sr—Cr2xi | 3.4136 (1) | Cr2—Srxxvii | 3.4136 (1) |
Sr—Cr2viii | 3.4136 (1) | Cr2—O1xxviii | 1.969 (7) |
Sr—Ta2x | 3.4136 (1) | Cr2—O1xiii | 1.969 (7) |
Sr—Ta2 | 3.4136 (1) | Cr2—O2 | 1.976 (5) |
Sr—Ta2xi | 3.4136 (1) | Cr2—O2iii | 1.976 (5) |
Sr—Ta2viii | 3.4136 (1) | Cr2—O2xxix | 1.976 (5) |
Sr—O1 | 2.7876 (2) | Cr2—O2xv | 1.976 (5) |
Sr—O1vii | 2.7876 (2) | Ta2—Sr | 3.4136 (1) |
Sr—O1xii | 2.7876 (2) | Ta2—Srxxv | 3.4136 (1) |
Sr—O1xiii | 2.7876 (2) | Ta2—Sriii | 3.4136 (1) |
Sr—O2 | 2.876 (2) | Ta2—Sriv | 3.4136 (1) |
Sr—O2i | 2.701 (2) | Ta2—Srv | 3.4136 (1) |
Sr—O2xiv | 2.876 (2) | Ta2—Srxxvi | 3.4136 (1) |
Sr—O2xv | 2.701 (2) | Ta2—Srxxii | 3.4136 (1) |
Sr—O2viii | 2.701 (2) | Ta2—Srxxvii | 3.4136 (1) |
Sr—O2xvi | 2.876 (2) | Ta2—O1xxviii | 1.969 (7) |
Sr—O2xvii | 2.701 (2) | Ta2—O1xiii | 1.969 (7) |
Sr—O2xviii | 2.876 (2) | Ta2—O2 | 1.976 (5) |
Cr1—Srxix | 3.4136 (1) | Ta2—O2iii | 1.976 (5) |
Cr1—Sr | 3.4136 (1) | Ta2—O2xxix | 1.976 (5) |
Cr1—Sri | 3.4136 (1) | Ta2—O2xv | 1.976 (5) |
Cr1—Sriii | 3.4136 (1) | O1—Srxix | 2.7876 (2) |
Cr1—Srxx | 3.4136 (1) | O1—Sr | 2.7876 (2) |
Cr1—Srv | 3.4136 (1) | O1—Sri | 2.7876 (2) |
Cr1—Srxxi | 3.4136 (1) | O1—Sriii | 2.7876 (2) |
Cr1—Srxxii | 3.4136 (1) | O1—Cr1 | 1.971 (7) |
Cr1—O1 | 1.971 (7) | O1—Ta1 | 1.971 (7) |
Cr1—O1xx | 1.971 (7) | O1—Cr2xi | 1.969 (7) |
Cr1—O2 | 1.974 (5) | O1—Ta2xi | 1.969 (7) |
Cr1—O2i | 1.974 (5) | O2—Sr | 2.876 (2) |
Cr1—O2xxiii | 1.974 (5) | O2—Sriii | 2.701 (2) |
Cr1—O2xxiv | 1.974 (5) | O2—Srv | 2.876 (2) |
Ta1—Srxix | 3.4136 (1) | O2—Srxxii | 2.701 (2) |
Ta1—Sr | 3.4136 (1) | O2—Cr1 | 1.974 (5) |
Ta1—Sri | 3.4136 (1) | O2—Ta1 | 1.974 (5) |
Ta1—Sriii | 3.4136 (1) | O2—Cr2 | 1.976 (5) |
Ta1—Srxx | 3.4136 (1) | O2—Ta2 | 1.976 (5) |
Sri—Sr—Srii | 90.0 | Srv—Cr1—O1xx | 54.7482 (19) |
Sri—Sr—Sriii | 90.0 | Srv—Cr1—O2 | 57.31 (7) |
Sri—Sr—Sriv | 180.0 | Srv—Cr1—O2i | 52.23 (6) |
Sri—Sr—Srv | 90.0 | Srv—Cr1—O2xxiii | 122.69 (7) |
Sri—Sr—Srvi | 90.0 | Srv—Cr1—O2xxiv | 127.77 (6) |
Sri—Sr—Cr1 | 54.7293 (10) | Srxxi—Cr1—Srxxii | 109.496 (4) |
Sri—Sr—Cr1vii | 125.2707 (10) | Srxxi—Cr1—O1 | 125.2518 (19) |
Sri—Sr—Cr1viii | 54.7293 (10) | Srxxi—Cr1—O1xx | 54.7482 (19) |
Sri—Sr—Cr1ix | 125.2707 (10) | Srxxi—Cr1—O2 | 127.77 (6) |
Sri—Sr—Ta1 | 54.7293 (10) | Srxxi—Cr1—O2i | 57.31 (7) |
Sri—Sr—Ta1vii | 125.2707 (10) | Srxxi—Cr1—O2xxiii | 52.23 (6) |
Sri—Sr—Ta1viii | 54.7293 (10) | Srxxi—Cr1—O2xxiv | 122.69 (7) |
Sri—Sr—Ta1ix | 125.2707 (10) | Srxxii—Cr1—O1 | 125.2518 (19) |
Sri—Sr—Cr2x | 54.7293 (10) | Srxxii—Cr1—O1xx | 54.7482 (19) |
Sri—Sr—Cr2 | 125.2707 (10) | Srxxii—Cr1—O2 | 52.23 (6) |
Sri—Sr—Cr2xi | 54.7293 (10) | Srxxii—Cr1—O2i | 122.69 (7) |
Sri—Sr—Cr2viii | 125.2707 (10) | Srxxii—Cr1—O2xxiii | 127.77 (6) |
Sri—Sr—Ta2x | 54.7293 (10) | Srxxii—Cr1—O2xxiv | 57.31 (7) |
Sri—Sr—Ta2 | 125.2707 (10) | O1—Cr1—O1xx | 180.0 |
Sri—Sr—Ta2xi | 54.7293 (10) | O1—Cr1—O2 | 90.0 |
Sri—Sr—Ta2viii | 125.2707 (10) | O1—Cr1—O2i | 90.0 |
Sri—Sr—O1 | 45.0 | O1—Cr1—O2xxiii | 90.0 |
Sri—Sr—O1vii | 135.0 | O1—Cr1—O2xxiv | 90.0 |
Sri—Sr—O1xii | 45.0 | O1xx—Cr1—O2 | 90.0 |
Srii—Sr—Sriii | 179.9802 | O1xx—Cr1—O2i | 90.0 |
Srii—Sr—Sriv | 90.0 | O1xx—Cr1—O2xxiii | 90.0 |
Srii—Sr—Srv | 90.0 | O1xx—Cr1—O2xxiv | 90.0 |
Srii—Sr—Srvi | 90.0 | O2—Cr1—O2i | 90.0 |
Srii—Sr—Cr1 | 125.2707 (10) | O2—Cr1—O2xxiii | 180.0 |
Srii—Sr—Cr1vii | 54.7293 (10) | O2—Cr1—O2xxiv | 90.0 |
Srii—Sr—Cr1viii | 54.7293 (10) | O2i—Cr1—O2xxiii | 90.0 |
Srii—Sr—Cr1ix | 125.2707 (10) | O2i—Cr1—O2xxiv | 180.0 |
Srii—Sr—Ta1 | 125.2707 (10) | O2xxiii—Cr1—O2xxiv | 90.0 |
Srii—Sr—Ta1vii | 54.7293 (10) | Srxix—Ta1—Sr | 109.496 (4) |
Srii—Sr—Ta1viii | 54.7293 (10) | Srxix—Ta1—Sri | 70.5414 (19) |
Srii—Sr—Ta1ix | 125.2707 (10) | Srxix—Ta1—Sriii | 70.5414 (19) |
Srii—Sr—Cr2x | 54.7293 (10) | Srxix—Ta1—Srxx | 70.504 (4) |
Srii—Sr—Cr2 | 125.2707 (10) | Srxix—Ta1—Srv | 180.0 |
Srii—Sr—Cr2xi | 125.2707 (10) | Srxix—Ta1—Srxxi | 109.4586 (19) |
Srii—Sr—Cr2viii | 54.7293 (10) | Srxix—Ta1—Srxxii | 109.4586 (19) |
Srii—Sr—Ta2x | 54.7293 (10) | Srxix—Ta1—O1 | 54.7482 (19) |
Srii—Sr—Ta2 | 125.2707 (10) | Srxix—Ta1—O1xx | 125.2518 (19) |
Srii—Sr—Ta2xi | 125.2707 (10) | Srxix—Ta1—O2 | 122.69 (7) |
Srii—Sr—Ta2viii | 54.7293 (10) | Srxix—Ta1—O2i | 127.77 (6) |
Srii—Sr—O1 | 135.0 | Srxix—Ta1—O2xxiii | 57.31 (7) |
Srii—Sr—O1vii | 45.0 | Srxix—Ta1—O2xxiv | 52.23 (6) |
Srii—Sr—O1xii | 45.0 | Sr—Ta1—Sri | 70.5414 (19) |
Sriii—Sr—Sriv | 90.0 | Sr—Ta1—Sriii | 70.5414 (19) |
Sriii—Sr—Srv | 90.0 | Sr—Ta1—Srxx | 180.0 |
Sriii—Sr—Srvi | 90.0 | Sr—Ta1—Srv | 70.504 (4) |
Sriii—Sr—Cr1 | 54.7293 (10) | Sr—Ta1—Srxxi | 109.4586 (19) |
Sriii—Sr—Cr1vii | 125.2707 (10) | Sr—Ta1—Srxxii | 109.4586 (19) |
Sriii—Sr—Cr1viii | 125.2707 (10) | Sr—Ta1—O1 | 54.7482 (19) |
Sriii—Sr—Cr1ix | 54.7293 (10) | Sr—Ta1—O1xx | 125.2518 (19) |
Sriii—Sr—Ta1 | 54.7293 (10) | Sr—Ta1—O2 | 57.31 (7) |
Sriii—Sr—Ta1vii | 125.2707 (10) | Sr—Ta1—O2i | 52.23 (6) |
Sriii—Sr—Ta1viii | 125.2707 (10) | Sr—Ta1—O2xxiii | 122.69 (7) |
Sriii—Sr—Ta1ix | 54.7293 (10) | Sr—Ta1—O2xxiv | 127.77 (6) |
Sriii—Sr—Cr2x | 125.2707 (10) | Sri—Ta1—Sriii | 109.496 (4) |
Sriii—Sr—Cr2 | 54.7293 (10) | Sri—Ta1—Srxx | 109.4586 (19) |
Sriii—Sr—Cr2xi | 54.7293 (10) | Sri—Ta1—Srv | 109.4586 (19) |
Sriii—Sr—Cr2viii | 125.2707 (10) | Sri—Ta1—Srxxi | 70.504 (4) |
Sriii—Sr—Ta2x | 125.2707 (10) | Sri—Ta1—Srxxii | 180.0 |
Sriii—Sr—Ta2 | 54.7293 (10) | Sri—Ta1—O1 | 54.7482 (19) |
Sriii—Sr—Ta2xi | 54.7293 (10) | Sri—Ta1—O1xx | 125.2518 (19) |
Sriii—Sr—Ta2viii | 125.2707 (10) | Sri—Ta1—O2 | 127.77 (6) |
Sriii—Sr—O1 | 45.0 | Sri—Ta1—O2i | 57.31 (7) |
Sriii—Sr—O1vii | 135.0 | Sri—Ta1—O2xxiii | 52.23 (6) |
Sriii—Sr—O1xii | 135.0 | Sri—Ta1—O2xxiv | 122.69 (7) |
Sriv—Sr—Srv | 90.0 | Sriii—Ta1—Srxx | 109.4586 (19) |
Sriv—Sr—Srvi | 90.0 | Sriii—Ta1—Srv | 109.4586 (19) |
Sriv—Sr—Cr1 | 125.2707 (10) | Sriii—Ta1—Srxxi | 180.0 |
Sriv—Sr—Cr1vii | 54.7293 (10) | Sriii—Ta1—Srxxii | 70.504 (4) |
Sriv—Sr—Cr1viii | 125.2707 (10) | Sriii—Ta1—O1 | 54.7482 (19) |
Sriv—Sr—Cr1ix | 54.7293 (10) | Sriii—Ta1—O1xx | 125.2518 (19) |
Sriv—Sr—Ta1 | 125.2707 (10) | Sriii—Ta1—O2 | 52.23 (6) |
Sriv—Sr—Ta1vii | 54.7293 (10) | Sriii—Ta1—O2i | 122.69 (7) |
Sriv—Sr—Ta1viii | 125.2707 (10) | Sriii—Ta1—O2xxiii | 127.77 (6) |
Sriv—Sr—Ta1ix | 54.7293 (10) | Sriii—Ta1—O2xxiv | 57.31 (7) |
Sriv—Sr—Cr2x | 125.2707 (10) | Srxx—Ta1—Srv | 109.496 (4) |
Sriv—Sr—Cr2 | 54.7293 (10) | Srxx—Ta1—Srxxi | 70.5414 (19) |
Sriv—Sr—Cr2xi | 125.2707 (10) | Srxx—Ta1—Srxxii | 70.5414 (19) |
Sriv—Sr—Cr2viii | 54.7293 (10) | Srxx—Ta1—O1 | 125.2518 (19) |
Sriv—Sr—Ta2x | 125.2707 (10) | Srxx—Ta1—O1xx | 54.7482 (19) |
Sriv—Sr—Ta2 | 54.7293 (10) | Srxx—Ta1—O2 | 122.69 (7) |
Sriv—Sr—Ta2xi | 125.2707 (10) | Srxx—Ta1—O2i | 127.77 (6) |
Sriv—Sr—Ta2viii | 54.7293 (10) | Srxx—Ta1—O2xxiii | 57.31 (7) |
Sriv—Sr—O1 | 135.0 | Srxx—Ta1—O2xxiv | 52.23 (6) |
Sriv—Sr—O1vii | 45.0 | Srv—Ta1—Srxxi | 70.5414 (19) |
Sriv—Sr—O1xii | 135.0 | Srv—Ta1—Srxxii | 70.5414 (19) |
Srv—Sr—Srvi | 180.0 | Srv—Ta1—O1 | 125.2518 (19) |
Srv—Sr—Cr1 | 54.7482 (19) | Srv—Ta1—O1xx | 54.7482 (19) |
Srv—Sr—Cr1vii | 54.7482 (19) | Srv—Ta1—O2 | 57.31 (7) |
Srv—Sr—Cr1viii | 125.2518 (19) | Srv—Ta1—O2i | 52.23 (6) |
Srv—Sr—Cr1ix | 125.2518 (19) | Srv—Ta1—O2xxiii | 122.69 (7) |
Srv—Sr—Ta1 | 54.7482 (19) | Srv—Ta1—O2xxiv | 127.77 (6) |
Srv—Sr—Ta1vii | 54.7482 (19) | Srxxi—Ta1—Srxxii | 109.496 (4) |
Srv—Sr—Ta1viii | 125.2518 (19) | Srxxi—Ta1—O1 | 125.2518 (19) |
Srv—Sr—Ta1ix | 125.2518 (19) | Srxxi—Ta1—O1xx | 54.7482 (19) |
Srv—Sr—Cr2x | 54.7482 (19) | Srxxi—Ta1—O2 | 127.77 (6) |
Srv—Sr—Cr2 | 54.7482 (19) | Srxxi—Ta1—O2i | 57.31 (7) |
Srv—Sr—Cr2xi | 125.2518 (19) | Srxxi—Ta1—O2xxiii | 52.23 (6) |
Srv—Sr—Cr2viii | 125.2518 (19) | Srxxi—Ta1—O2xxiv | 122.69 (7) |
Srv—Sr—Ta2x | 54.7482 (19) | Srxxii—Ta1—O1 | 125.2518 (19) |
Srv—Sr—Ta2 | 54.7482 (19) | Srxxii—Ta1—O1xx | 54.7482 (19) |
Srv—Sr—Ta2xi | 125.2518 (19) | Srxxii—Ta1—O2 | 52.23 (6) |
Srv—Sr—Ta2viii | 125.2518 (19) | Srxxii—Ta1—O2i | 122.69 (7) |
Srv—Sr—O1 | 90.02 (15) | Srxxii—Ta1—O2xxiii | 127.77 (6) |
Srv—Sr—O1vii | 90.02 (15) | Srxxii—Ta1—O2xxiv | 57.31 (7) |
Srv—Sr—O1xii | 89.98 (15) | O1—Ta1—O1xx | 180.0 |
Srvi—Sr—Cr1 | 125.2518 (19) | O1—Ta1—O2 | 90.0 |
Srvi—Sr—Cr1vii | 125.2518 (19) | O1—Ta1—O2i | 90.0 |
Srvi—Sr—Cr1viii | 54.7482 (19) | O1—Ta1—O2xxiii | 90.0 |
Srvi—Sr—Cr1ix | 54.7482 (19) | O1—Ta1—O2xxiv | 90.0 |
Srvi—Sr—Ta1 | 125.2518 (19) | O1xx—Ta1—O2 | 90.0 |
Srvi—Sr—Ta1vii | 125.2518 (19) | O1xx—Ta1—O2i | 90.0 |
Srvi—Sr—Ta1viii | 54.7482 (19) | O1xx—Ta1—O2xxiii | 90.0 |
Srvi—Sr—Ta1ix | 54.7482 (19) | O1xx—Ta1—O2xxiv | 90.0 |
Srvi—Sr—Cr2x | 125.2518 (19) | O2—Ta1—O2i | 90.0 |
Srvi—Sr—Cr2 | 125.2518 (19) | O2—Ta1—O2xxiii | 180.0 |
Srvi—Sr—Cr2xi | 54.7482 (19) | O2—Ta1—O2xxiv | 90.0 |
Srvi—Sr—Cr2viii | 54.7482 (19) | O2i—Ta1—O2xxiii | 90.0 |
Srvi—Sr—Ta2x | 125.2518 (19) | O2i—Ta1—O2xxiv | 180.0 |
Srvi—Sr—Ta2 | 125.2518 (19) | O2xxiii—Ta1—O2xxiv | 90.0 |
Srvi—Sr—Ta2xi | 54.7482 (19) | Sr—Cr2—Srxxv | 109.496 (4) |
Srvi—Sr—Ta2viii | 54.7482 (19) | Sr—Cr2—Sriii | 70.5414 (19) |
Srvi—Sr—O1 | 89.98 (15) | Sr—Cr2—Sriv | 70.5414 (19) |
Srvi—Sr—O1vii | 89.98 (15) | Sr—Cr2—Srv | 70.504 (4) |
Srvi—Sr—O1xii | 90.02 (15) | Sr—Cr2—Srxxvi | 180.0 |
Cr1—Sr—Cr1vii | 109.496 (4) | Sr—Cr2—Srxxii | 109.4586 (19) |
Cr1—Sr—Cr1viii | 109.4586 (19) | Sr—Cr2—Srxxvii | 109.4586 (19) |
Cr1—Sr—Cr1ix | 109.4586 (19) | Sr—Cr2—O1xxviii | 125.2518 (19) |
Cr1—Sr—Ta1 | 0.0 | Sr—Cr2—O1xiii | 54.7482 (19) |
Cr1—Sr—Ta1vii | 109.496 (4) | Sr—Cr2—O2 | 57.30 (6) |
Cr1—Sr—Ta1viii | 109.4586 (19) | Sr—Cr2—O2iii | 127.77 (6) |
Cr1—Sr—Ta1ix | 109.4586 (19) | Sr—Cr2—O2xxix | 122.70 (6) |
Cr1—Sr—Cr2x | 70.5414 (19) | Sr—Cr2—O2xv | 52.23 (6) |
Cr1—Sr—Cr2 | 70.5414 (19) | Srxxv—Cr2—Sriii | 70.5414 (19) |
Cr1—Sr—Cr2xi | 70.504 (4) | Srxxv—Cr2—Sriv | 70.5414 (19) |
Cr1—Sr—Cr2viii | 180.0 | Srxxv—Cr2—Srv | 180.0 |
Cr1—Sr—Ta2x | 70.5414 (19) | Srxxv—Cr2—Srxxvi | 70.504 (4) |
Cr1—Sr—Ta2 | 70.5414 (19) | Srxxv—Cr2—Srxxii | 109.4586 (19) |
Cr1—Sr—Ta2xi | 70.504 (4) | Srxxv—Cr2—Srxxvii | 109.4586 (19) |
Cr1—Sr—Ta2viii | 180.0 | Srxxv—Cr2—O1xxviii | 125.2518 (19) |
Cr1—Sr—O1 | 35.27 (15) | Srxxv—Cr2—O1xiii | 54.7482 (19) |
Cr1—Sr—O1vii | 144.76 (15) | Srxxv—Cr2—O2 | 122.70 (6) |
Cr1—Sr—O1xii | 89.99 (9) | Srxxv—Cr2—O2iii | 52.23 (6) |
Cr1vii—Sr—Cr1viii | 109.4586 (19) | Srxxv—Cr2—O2xxix | 57.30 (6) |
Cr1vii—Sr—Cr1ix | 109.4586 (19) | Srxxv—Cr2—O2xv | 127.77 (6) |
Cr1vii—Sr—Ta1 | 109.496 (4) | Sriii—Cr2—Sriv | 109.496 (4) |
Cr1vii—Sr—Ta1vii | 0.0 | Sriii—Cr2—Srv | 109.4586 (19) |
Cr1vii—Sr—Ta1viii | 109.4586 (19) | Sriii—Cr2—Srxxvi | 109.4586 (19) |
Cr1vii—Sr—Ta1ix | 109.4586 (19) | Sriii—Cr2—Srxxii | 70.504 (4) |
Cr1vii—Sr—Cr2x | 70.5414 (19) | Sriii—Cr2—Srxxvii | 180.0 |
Cr1vii—Sr—Cr2 | 70.5414 (19) | Sriii—Cr2—O1xxviii | 125.2518 (19) |
Cr1vii—Sr—Cr2xi | 180.0 | Sriii—Cr2—O1xiii | 54.7482 (19) |
Cr1vii—Sr—Cr2viii | 70.504 (4) | Sriii—Cr2—O2 | 52.23 (6) |
Cr1vii—Sr—Ta2x | 70.5414 (19) | Sriii—Cr2—O2iii | 57.30 (6) |
Cr1vii—Sr—Ta2 | 70.5414 (19) | Sriii—Cr2—O2xxix | 127.77 (6) |
Cr1vii—Sr—Ta2xi | 180.0 | Sriii—Cr2—O2xv | 122.70 (6) |
Cr1vii—Sr—Ta2viii | 70.504 (4) | Sriv—Cr2—Srv | 109.4586 (19) |
Cr1vii—Sr—O1 | 144.76 (15) | Sriv—Cr2—Srxxvi | 109.4586 (19) |
Cr1vii—Sr—O1vii | 35.27 (15) | Sriv—Cr2—Srxxii | 180.0 |
Cr1vii—Sr—O1xii | 89.99 (9) | Sriv—Cr2—Srxxvii | 70.504 (4) |
Cr1viii—Sr—Cr1ix | 109.496 (4) | Sriv—Cr2—O1xxviii | 125.2518 (19) |
Cr1viii—Sr—Ta1 | 109.4586 (19) | Sriv—Cr2—O1xiii | 54.7482 (19) |
Cr1viii—Sr—Ta1vii | 109.4586 (19) | Sriv—Cr2—O2 | 127.77 (6) |
Cr1viii—Sr—Ta1viii | 0.0 | Sriv—Cr2—O2iii | 122.70 (6) |
Cr1viii—Sr—Ta1ix | 109.496 (4) | Sriv—Cr2—O2xxix | 52.23 (6) |
Cr1viii—Sr—Cr2x | 70.504 (4) | Sriv—Cr2—O2xv | 57.30 (6) |
Cr1viii—Sr—Cr2 | 180.0 | Srv—Cr2—Srxxvi | 109.496 (4) |
Cr1viii—Sr—Cr2xi | 70.5414 (19) | Srv—Cr2—Srxxii | 70.5414 (19) |
Cr1viii—Sr—Cr2viii | 70.5414 (19) | Srv—Cr2—Srxxvii | 70.5414 (19) |
Cr1viii—Sr—Ta2x | 70.504 (4) | Srv—Cr2—O1xxviii | 54.7482 (19) |
Cr1viii—Sr—Ta2 | 180.0 | Srv—Cr2—O1xiii | 125.2518 (19) |
Cr1viii—Sr—Ta2xi | 70.5414 (19) | Srv—Cr2—O2 | 57.30 (6) |
Cr1viii—Sr—Ta2viii | 70.5414 (19) | Srv—Cr2—O2iii | 127.77 (6) |
Cr1viii—Sr—O1 | 89.99 (9) | Srv—Cr2—O2xxix | 122.70 (6) |
Cr1viii—Sr—O1vii | 89.99 (9) | Srv—Cr2—O2xv | 52.23 (6) |
Cr1viii—Sr—O1xii | 35.27 (15) | Srxxvi—Cr2—Srxxii | 70.5414 (19) |
Cr1ix—Sr—Ta1 | 109.4586 (19) | Srxxvi—Cr2—Srxxvii | 70.5414 (19) |
Cr1ix—Sr—Ta1vii | 109.4586 (19) | Srxxvi—Cr2—O1xxviii | 54.7482 (19) |
Cr1ix—Sr—Ta1viii | 109.496 (4) | Srxxvi—Cr2—O1xiii | 125.2518 (19) |
Cr1ix—Sr—Ta1ix | 0.0 | Srxxvi—Cr2—O2 | 122.70 (6) |
Cr1ix—Sr—Cr2x | 180.0 | Srxxvi—Cr2—O2iii | 52.23 (6) |
Cr1ix—Sr—Cr2 | 70.504 (4) | Srxxvi—Cr2—O2xxix | 57.30 (6) |
Cr1ix—Sr—Cr2xi | 70.5414 (19) | Srxxvi—Cr2—O2xv | 127.77 (6) |
Cr1ix—Sr—Cr2viii | 70.5414 (19) | Srxxii—Cr2—Srxxvii | 109.496 (4) |
Cr1ix—Sr—Ta2x | 180.0 | Srxxii—Cr2—O1xxviii | 54.7482 (19) |
Cr1ix—Sr—Ta2 | 70.504 (4) | Srxxii—Cr2—O1xiii | 125.2518 (19) |
Cr1ix—Sr—Ta2xi | 70.5414 (19) | Srxxii—Cr2—O2 | 52.23 (6) |
Cr1ix—Sr—Ta2viii | 70.5414 (19) | Srxxii—Cr2—O2iii | 57.30 (6) |
Cr1ix—Sr—O1 | 89.99 (9) | Srxxii—Cr2—O2xxix | 127.77 (6) |
Cr1ix—Sr—O1vii | 89.99 (9) | Srxxii—Cr2—O2xv | 122.70 (6) |
Cr1ix—Sr—O1xii | 144.76 (15) | Srxxvii—Cr2—O1xxviii | 54.7482 (19) |
Ta1—Sr—Ta1vii | 109.496 (4) | Srxxvii—Cr2—O1xiii | 125.2518 (19) |
Ta1—Sr—Ta1viii | 109.4586 (19) | Srxxvii—Cr2—O2 | 127.77 (6) |
Ta1—Sr—Ta1ix | 109.4586 (19) | Srxxvii—Cr2—O2iii | 122.70 (6) |
Ta1—Sr—Cr2x | 70.5414 (19) | Srxxvii—Cr2—O2xxix | 52.23 (6) |
Ta1—Sr—Cr2 | 70.5414 (19) | Srxxvii—Cr2—O2xv | 57.30 (6) |
Ta1—Sr—Cr2xi | 70.504 (4) | O1xxviii—Cr2—O1xiii | 180.0 |
Ta1—Sr—Cr2viii | 180.0 | O1xxviii—Cr2—O2 | 90.0 |
Ta1—Sr—Ta2x | 70.5414 (19) | O1xxviii—Cr2—O2iii | 90.0 |
Ta1—Sr—Ta2 | 70.5414 (19) | O1xxviii—Cr2—O2xxix | 90.0 |
Ta1—Sr—Ta2xi | 70.504 (4) | O1xxviii—Cr2—O2xv | 90.0 |
Ta1—Sr—Ta2viii | 180.0 | O1xiii—Cr2—O2 | 90.0 |
Ta1—Sr—O1 | 35.27 (15) | O1xiii—Cr2—O2iii | 90.0 |
Ta1—Sr—O1vii | 144.76 (15) | O1xiii—Cr2—O2xxix | 90.0 |
Ta1—Sr—O1xii | 89.99 (9) | O1xiii—Cr2—O2xv | 90.0 |
Ta1vii—Sr—Ta1viii | 109.4586 (19) | O2—Cr2—O2iii | 90.0 |
Ta1vii—Sr—Ta1ix | 109.4586 (19) | O2—Cr2—O2xxix | 180.0 |
Ta1vii—Sr—Cr2x | 70.5414 (19) | O2—Cr2—O2xv | 90.0 |
Ta1vii—Sr—Cr2 | 70.5414 (19) | O2iii—Cr2—O2xxix | 90.0 |
Ta1vii—Sr—Cr2xi | 180.0 | O2iii—Cr2—O2xv | 180.0 |
Ta1vii—Sr—Cr2viii | 70.504 (4) | O2xxix—Cr2—O2xv | 90.0 |
Ta1vii—Sr—Ta2x | 70.5414 (19) | Sr—Ta2—Srxxv | 109.496 (4) |
Ta1vii—Sr—Ta2 | 70.5414 (19) | Sr—Ta2—Sriii | 70.5414 (19) |
Ta1vii—Sr—Ta2xi | 180.0 | Sr—Ta2—Sriv | 70.5414 (19) |
Ta1vii—Sr—Ta2viii | 70.504 (4) | Sr—Ta2—Srv | 70.504 (4) |
Ta1vii—Sr—O1 | 144.76 (15) | Sr—Ta2—Srxxvi | 180.0 |
Ta1vii—Sr—O1vii | 35.27 (15) | Sr—Ta2—Srxxii | 109.4586 (19) |
Ta1vii—Sr—O1xii | 89.99 (9) | Sr—Ta2—Srxxvii | 109.4586 (19) |
Ta1viii—Sr—Ta1ix | 109.496 (4) | Sr—Ta2—O1xxviii | 125.2518 (19) |
Ta1viii—Sr—Cr2x | 70.504 (4) | Sr—Ta2—O1xiii | 54.7482 (19) |
Ta1viii—Sr—Cr2 | 180.0 | Sr—Ta2—O2 | 57.30 (6) |
Ta1viii—Sr—Cr2xi | 70.5414 (19) | Sr—Ta2—O2iii | 127.77 (6) |
Ta1viii—Sr—Cr2viii | 70.5414 (19) | Sr—Ta2—O2xxix | 122.70 (6) |
Ta1viii—Sr—Ta2x | 70.504 (4) | Sr—Ta2—O2xv | 52.23 (6) |
Ta1viii—Sr—Ta2 | 180.0 | Srxxv—Ta2—Sriii | 70.5414 (19) |
Ta1viii—Sr—Ta2xi | 70.5414 (19) | Srxxv—Ta2—Sriv | 70.5414 (19) |
Ta1viii—Sr—Ta2viii | 70.5414 (19) | Srxxv—Ta2—Srv | 180.0 |
Ta1viii—Sr—O1 | 89.99 (9) | Srxxv—Ta2—Srxxvi | 70.504 (4) |
Ta1viii—Sr—O1vii | 89.99 (9) | Srxxv—Ta2—Srxxii | 109.4586 (19) |
Ta1viii—Sr—O1xii | 35.27 (15) | Srxxv—Ta2—Srxxvii | 109.4586 (19) |
Ta1ix—Sr—Cr2x | 180.0 | Srxxv—Ta2—O1xxviii | 125.2518 (19) |
Ta1ix—Sr—Cr2 | 70.504 (4) | Srxxv—Ta2—O1xiii | 54.7482 (19) |
Ta1ix—Sr—Cr2xi | 70.5414 (19) | Srxxv—Ta2—O2 | 122.70 (6) |
Ta1ix—Sr—Cr2viii | 70.5414 (19) | Srxxv—Ta2—O2iii | 52.23 (6) |
Ta1ix—Sr—Ta2x | 180.0 | Srxxv—Ta2—O2xxix | 57.30 (6) |
Ta1ix—Sr—Ta2 | 70.504 (4) | Srxxv—Ta2—O2xv | 127.77 (6) |
Ta1ix—Sr—Ta2xi | 70.5414 (19) | Sriii—Ta2—Sriv | 109.496 (4) |
Ta1ix—Sr—Ta2viii | 70.5414 (19) | Sriii—Ta2—Srv | 109.4586 (19) |
Ta1ix—Sr—O1 | 89.99 (9) | Sriii—Ta2—Srxxvi | 109.4586 (19) |
Ta1ix—Sr—O1vii | 89.99 (9) | Sriii—Ta2—Srxxii | 70.504 (4) |
Ta1ix—Sr—O1xii | 144.76 (15) | Sriii—Ta2—Srxxvii | 180.0 |
Cr2x—Sr—Cr2 | 109.496 (4) | Sriii—Ta2—O1xxviii | 125.2518 (19) |
Cr2x—Sr—Cr2xi | 109.4586 (19) | Sriii—Ta2—O1xiii | 54.7482 (19) |
Cr2x—Sr—Cr2viii | 109.4586 (19) | Sriii—Ta2—O2 | 52.23 (6) |
Cr2x—Sr—Ta2x | 0.0 | Sriii—Ta2—O2iii | 57.30 (6) |
Cr2x—Sr—Ta2 | 109.496 (4) | Sriii—Ta2—O2xxix | 127.77 (6) |
Cr2x—Sr—Ta2xi | 109.4586 (19) | Sriii—Ta2—O2xv | 122.70 (6) |
Cr2x—Sr—Ta2viii | 109.4586 (19) | Sriv—Ta2—Srv | 109.4586 (19) |
Cr2x—Sr—O1 | 90.01 (9) | Sriv—Ta2—Srxxvi | 109.4586 (19) |
Cr2x—Sr—O1vii | 90.01 (9) | Sriv—Ta2—Srxxii | 180.0 |
Cr2x—Sr—O1xii | 35.24 (15) | Sriv—Ta2—Srxxvii | 70.504 (4) |
Cr2—Sr—Cr2xi | 109.4586 (19) | Sriv—Ta2—O1xxviii | 125.2518 (19) |
Cr2—Sr—Cr2viii | 109.4586 (19) | Sriv—Ta2—O1xiii | 54.7482 (19) |
Cr2—Sr—Ta2x | 109.496 (4) | Sriv—Ta2—O2 | 127.77 (6) |
Cr2—Sr—Ta2 | 0.0 | Sriv—Ta2—O2iii | 122.70 (6) |
Cr2—Sr—Ta2xi | 109.4586 (19) | Sriv—Ta2—O2xxix | 52.23 (6) |
Cr2—Sr—Ta2viii | 109.4586 (19) | Sriv—Ta2—O2xv | 57.30 (6) |
Cr2—Sr—O1 | 90.01 (9) | Srv—Ta2—Srxxvi | 109.496 (4) |
Cr2—Sr—O1vii | 90.01 (9) | Srv—Ta2—Srxxii | 70.5414 (19) |
Cr2—Sr—O1xii | 144.73 (15) | Srv—Ta2—Srxxvii | 70.5414 (19) |
Cr2xi—Sr—Cr2viii | 109.496 (4) | Srv—Ta2—O1xxviii | 54.7482 (19) |
Cr2xi—Sr—Ta2x | 109.4586 (19) | Srv—Ta2—O1xiii | 125.2518 (19) |
Cr2xi—Sr—Ta2 | 109.4586 (19) | Srv—Ta2—O2 | 57.30 (6) |
Cr2xi—Sr—Ta2xi | 0.0 | Srv—Ta2—O2iii | 127.77 (6) |
Cr2xi—Sr—Ta2viii | 109.496 (4) | Srv—Ta2—O2xxix | 122.70 (6) |
Cr2xi—Sr—O1 | 35.24 (15) | Srv—Ta2—O2xv | 52.23 (6) |
Cr2xi—Sr—O1vii | 144.73 (15) | Srxxvi—Ta2—Srxxii | 70.5414 (19) |
Cr2xi—Sr—O1xii | 90.01 (9) | Srxxvi—Ta2—Srxxvii | 70.5414 (19) |
Cr2viii—Sr—Ta2x | 109.4586 (19) | Srxxvi—Ta2—O1xxviii | 54.7482 (19) |
Cr2viii—Sr—Ta2 | 109.4586 (19) | Srxxvi—Ta2—O1xiii | 125.2518 (19) |
Cr2viii—Sr—Ta2xi | 109.496 (4) | Srxxvi—Ta2—O2 | 122.70 (6) |
Cr2viii—Sr—Ta2viii | 0.0 | Srxxvi—Ta2—O2iii | 52.23 (6) |
Cr2viii—Sr—O1 | 144.73 (15) | Srxxvi—Ta2—O2xxix | 57.30 (6) |
Cr2viii—Sr—O1vii | 35.24 (15) | Srxxvi—Ta2—O2xv | 127.77 (6) |
Cr2viii—Sr—O1xii | 90.01 (9) | Srxxii—Ta2—Srxxvii | 109.496 (4) |
Ta2x—Sr—Ta2 | 109.496 (4) | Srxxii—Ta2—O1xxviii | 54.7482 (19) |
Ta2x—Sr—Ta2xi | 109.4586 (19) | Srxxii—Ta2—O1xiii | 125.2518 (19) |
Ta2x—Sr—Ta2viii | 109.4586 (19) | Srxxii—Ta2—O2 | 52.23 (6) |
Ta2x—Sr—O1 | 90.01 (9) | Srxxii—Ta2—O2iii | 57.30 (6) |
Ta2x—Sr—O1vii | 90.01 (9) | Srxxii—Ta2—O2xxix | 127.77 (6) |
Ta2x—Sr—O1xii | 35.24 (15) | Srxxii—Ta2—O2xv | 122.70 (6) |
Ta2—Sr—Ta2xi | 109.4586 (19) | Srxxvii—Ta2—O1xxviii | 54.7482 (19) |
Ta2—Sr—Ta2viii | 109.4586 (19) | Srxxvii—Ta2—O1xiii | 125.2518 (19) |
Ta2—Sr—O1 | 90.01 (9) | Srxxvii—Ta2—O2 | 127.77 (6) |
Ta2—Sr—O1vii | 90.01 (9) | Srxxvii—Ta2—O2iii | 122.70 (6) |
Ta2—Sr—O1xii | 144.73 (15) | Srxxvii—Ta2—O2xxix | 52.23 (6) |
Ta2xi—Sr—Ta2viii | 109.496 (4) | Srxxvii—Ta2—O2xv | 57.30 (6) |
Ta2xi—Sr—O1 | 35.24 (15) | O1xxviii—Ta2—O1xiii | 180.0 |
Ta2xi—Sr—O1vii | 144.73 (15) | O1xxviii—Ta2—O2 | 90.0 |
Ta2xi—Sr—O1xii | 90.01 (9) | O1xxviii—Ta2—O2iii | 90.0 |
Ta2viii—Sr—O1 | 144.73 (15) | O1xxviii—Ta2—O2xxix | 90.0 |
Ta2viii—Sr—O1vii | 35.24 (15) | O1xxviii—Ta2—O2xv | 90.0 |
Ta2viii—Sr—O1xii | 90.01 (9) | O1xiii—Ta2—O2 | 90.0 |
O1—Sr—O1vii | 180.0000 (2) | O1xiii—Ta2—O2iii | 90.0 |
O1—Sr—O1xii | 90.0000 (1) | O1xiii—Ta2—O2xxix | 90.0 |
O1vii—Sr—O1xii | 90.0000 (1) | O1xiii—Ta2—O2xv | 90.0 |
Srxix—Cr1—Sr | 109.496 (4) | O2—Ta2—O2iii | 90.0 |
Srxix—Cr1—Sri | 70.5414 (19) | O2—Ta2—O2xxix | 180.0 |
Srxix—Cr1—Sriii | 70.5414 (19) | O2—Ta2—O2xv | 90.0 |
Srxix—Cr1—Srxx | 70.504 (4) | O2iii—Ta2—O2xxix | 90.0 |
Srxix—Cr1—Srv | 180.0 | O2iii—Ta2—O2xv | 180.0 |
Srxix—Cr1—Srxxi | 109.4586 (19) | O2xxix—Ta2—O2xv | 90.0 |
Srxix—Cr1—Srxxii | 109.4586 (19) | Srxix—O1—Sr | 180.0000 (2) |
Srxix—Cr1—O1 | 54.7482 (19) | Srxix—O1—Sri | 90.0000 (1) |
Srxix—Cr1—O1xx | 125.2518 (19) | Srxix—O1—Sriii | 90.0000 (1) |
Srxix—Cr1—O2 | 122.69 (7) | Srxix—O1—Cr1 | 89.98 (15) |
Srxix—Cr1—O2i | 127.77 (6) | Srxix—O1—Ta1 | 89.98 (15) |
Srxix—Cr1—O2xxiii | 57.31 (7) | Srxix—O1—Cr2xi | 90.02 (15) |
Srxix—Cr1—O2xxiv | 52.23 (6) | Srxix—O1—Ta2xi | 90.02 (15) |
Sr—Cr1—Sri | 70.5414 (19) | Sr—O1—Sri | 90.0000 (1) |
Sr—Cr1—Sriii | 70.5414 (19) | Sr—O1—Sriii | 90.0000 (1) |
Sr—Cr1—Srxx | 180.0 | Sr—O1—Cr1 | 89.98 (15) |
Sr—Cr1—Srv | 70.504 (4) | Sr—O1—Ta1 | 89.98 (15) |
Sr—Cr1—Srxxi | 109.4586 (19) | Sr—O1—Cr2xi | 90.02 (15) |
Sr—Cr1—Srxxii | 109.4586 (19) | Sr—O1—Ta2xi | 90.02 (15) |
Sr—Cr1—O1 | 54.7482 (19) | Sri—O1—Sriii | 180.0000 (2) |
Sr—Cr1—O1xx | 125.2518 (19) | Sri—O1—Cr1 | 89.98 (15) |
Sr—Cr1—O2 | 57.31 (7) | Sri—O1—Ta1 | 89.98 (15) |
Sr—Cr1—O2i | 52.23 (6) | Sri—O1—Cr2xi | 90.02 (15) |
Sr—Cr1—O2xxiii | 122.69 (7) | Sri—O1—Ta2xi | 90.02 (15) |
Sr—Cr1—O2xxiv | 127.77 (6) | Sriii—O1—Cr1 | 89.98 (15) |
Sri—Cr1—Sriii | 109.496 (4) | Sriii—O1—Ta1 | 89.98 (15) |
Sri—Cr1—Srxx | 109.4586 (19) | Sriii—O1—Cr2xi | 90.02 (15) |
Sri—Cr1—Srv | 109.4586 (19) | Sriii—O1—Ta2xi | 90.02 (15) |
Sri—Cr1—Srxxi | 70.504 (4) | Cr1—O1—Cr2xi | 180.0 |
Sri—Cr1—Srxxii | 180.0 | Cr1—O1—Ta2xi | 180.0 |
Sri—Cr1—O1 | 54.7482 (19) | Ta1—O1—Cr2xi | 180.0 |
Sri—Cr1—O1xx | 125.2518 (19) | Ta1—O1—Ta2xi | 180.0 |
Sri—Cr1—O2 | 127.77 (6) | Sr—O2—Sriii | 89.914 (7) |
Sri—Cr1—O2i | 57.31 (7) | Sr—O2—Srv | 86.49 (8) |
Sri—Cr1—O2xxiii | 52.23 (6) | Sr—O2—Srxxii | 176.40 (9) |
Sri—Cr1—O2xxiv | 122.69 (7) | Sr—O2—Cr1 | 87.41 (10) |
Sriii—Cr1—Srxx | 109.4586 (19) | Sr—O2—Ta1 | 87.41 (10) |
Sriii—Cr1—Srv | 109.4586 (19) | Sr—O2—Cr2 | 87.37 (12) |
Sriii—Cr1—Srxxi | 180.0 | Sr—O2—Ta2 | 87.37 (12) |
Sriii—Cr1—Srxxii | 70.504 (4) | Sriii—O2—Srv | 176.40 (9) |
Sriii—Cr1—O1 | 54.7482 (19) | Sriii—O2—Srxxii | 93.68 (9) |
Sriii—Cr1—O1xx | 125.2518 (19) | Sriii—O2—Cr1 | 92.48 (13) |
Sriii—Cr1—O2 | 52.23 (6) | Sriii—O2—Ta1 | 92.48 (13) |
Sriii—Cr1—O2i | 122.69 (7) | Sriii—O2—Cr2 | 92.43 (11) |
Sriii—Cr1—O2xxiii | 127.77 (6) | Sriii—O2—Ta2 | 92.43 (11) |
Sriii—Cr1—O2xxiv | 57.31 (7) | Srv—O2—Srxxii | 89.914 (7) |
Srxx—Cr1—Srv | 109.496 (4) | Srv—O2—Cr1 | 87.41 (10) |
Srxx—Cr1—Srxxi | 70.5414 (19) | Srv—O2—Ta1 | 87.41 (10) |
Srxx—Cr1—Srxxii | 70.5414 (19) | Srv—O2—Cr2 | 87.37 (12) |
Srxx—Cr1—O1 | 125.2518 (19) | Srv—O2—Ta2 | 87.37 (12) |
Srxx—Cr1—O1xx | 54.7482 (19) | Srxxii—O2—Cr1 | 92.48 (13) |
Srxx—Cr1—O2 | 122.69 (7) | Srxxii—O2—Ta1 | 92.48 (13) |
Srxx—Cr1—O2i | 127.77 (6) | Srxxii—O2—Cr2 | 92.43 (11) |
Srxx—Cr1—O2xxiii | 57.31 (7) | Srxxii—O2—Ta2 | 92.43 (11) |
Srxx—Cr1—O2xxiv | 52.23 (6) | Cr1—O2—Cr2 | 172.82 (17) |
Srv—Cr1—Srxxi | 70.5414 (19) | Cr1—O2—Ta2 | 172.82 (17) |
Srv—Cr1—Srxxii | 70.5414 (19) | Ta1—O2—Cr2 | 172.82 (17) |
Srv—Cr1—O1 | 125.2518 (19) | Ta1—O2—Ta2 | 172.82 (17) |
Symmetry codes: (i) −y, x, z; (ii) −y, x+1, z; (iii) −y+1, x, z; (iv) −y+1, x+1, z; (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+1/2, z+1/2; (x) x−1, y, z; (xi) x−1/2, y−1/2, z+1/2; (xii) −x−1/2, −y+1/2, −z+1/2; (xiii) −x+1/2, −y+1/2, −z+1/2; (xiv) −x, −y+1, z; (xv) y, −x+1, z; (xvi) −y+1/2, x+1/2, z+1/2; (xvii) −x+1/2, −y+1/2, z+1/2; (xviii) y−1/2, −x+1/2, z+1/2; (xix) x, y−1, z; (xx) −x, −y, −z; (xxi) y−1, −x, −z; (xxii) y, −x, −z; (xxiii) −x, −y, z; (xxiv) y, −x, z; (xxv) x+1, y, z; (xxvi) −x+1, −y+1, −z; (xxvii) y, −x+1, −z; (xxviii) x+1/2, y+1/2, z−1/2; (xxix) −x+1, −y+1, z. |
(Sr2GaTaO6) top
Crystal data top
GaO6Sr2Ta | Z = 2 |
Mr = 521.90 | Dx = 7.063 Mg m−3 |
Tetragonal, I4/m | Neutron radiation, λ = 1.5403 Å |
Hall symbol: -I 4 | T = 298 K |
a = 5.57539 (11) Å | white |
c = 7.8949 (2) Å | ?, ? × ? × ? mm |
V = 245.41 (1) Å3 |
Refinement top
Least-squares matrix: full | χ2 = 1.392 |
Rp = 0.046 | ? data points |
Rwp = 0.062 | 28 parameters |
Rexp = 0.053 | 12 restraints |
R(F2) = 0.03522 | (Δ/σ)max = 0.04 |
Crystal data top
GaO6Sr2Ta | V = 245.41 (1) Å3 |
Mr = 521.90 | Z = 2 |
Tetragonal, I4/m | Neutron radiation, λ = 1.5403 Å |
a = 5.57539 (11) Å | T = 298 K |
c = 7.8949 (2) Å | ?, ? × ? × ? mm |
Refinement top
Rp = 0.046 | χ2 = 1.392 |
Rwp = 0.062 | ? data points |
Rexp = 0.053 | 28 parameters |
R(F2) = 0.03522 | 12 restraints |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Sr | 0.0 | 0.5 | 0.25 | 0.01223 (17)* | |
Ga1 | 0.0 | 0.0 | 0.0 | 0.00487 (17)* | |
Ta2 | 0.5 | 0.5 | 0.0 | 0.00487 (17)* | |
O1 | 0.0 | 0.0 | 0.2499 (7) | 0.0098 (7)* | |
O2 | 0.2671 (5) | 0.2327 (5) | 0.0 | 0.0116 (3)* |
Geometric parameters (Å, º) top
Sr—Sri | 3.9424 (1) | Ga1—Srxxii | 3.4157 (1) |
Sr—Srii | 3.9424 (1) | Ga1—O1 | 1.973 (6) |
Sr—Sriii | 3.9424 (1) | Ga1—O1xx | 1.973 (6) |
Sr—Sriv | 3.9424 (1) | Ga1—O2 | 1.975 (4) |
Sr—Srv | 3.9474 (1) | Ga1—O2i | 1.975 (4) |
Sr—Srvi | 3.9474 (1) | Ga1—O2xxiii | 1.975 (4) |
Sr—Ga1 | 3.4157 (1) | Ga1—O2xxiv | 1.975 (4) |
Sr—Ga1vii | 3.4157 (1) | Ta2—Sr | 3.4157 (1) |
Sr—Ga1viii | 3.4157 (1) | Ta2—Srxxv | 3.4157 (1) |
Sr—Ga1ix | 3.4157 (1) | Ta2—Sriii | 3.4157 (1) |
Sr—Ta2x | 3.4157 (1) | Ta2—Sriv | 3.4157 (1) |
Sr—Ta2 | 3.4157 (1) | Ta2—Srv | 3.4157 (1) |
Sr—Ta2xi | 3.4157 (1) | Ta2—Srxxvi | 3.4157 (1) |
Sr—Ta2viii | 3.4157 (1) | Ta2—Srxxii | 3.4157 (1) |
Sr—O1 | 2.7877 (1) | Ta2—Srxxvii | 3.4157 (1) |
Sr—O1vii | 2.7877 (1) | Ta2—O1xxviii | 1.974 (6) |
Sr—O1xii | 2.7877 (1) | Ta2—O1xiii | 1.974 (6) |
Sr—O1xiii | 2.7877 (1) | Ta2—O2 | 1.977 (4) |
Sr—O2 | 2.887 (2) | Ta2—O2iii | 1.977 (4) |
Sr—O2i | 2.6954 (19) | Ta2—O2xxix | 1.977 (4) |
Sr—O2xiv | 2.887 (2) | Ta2—O2xv | 1.977 (4) |
Sr—O2xv | 2.6954 (19) | O1—Srxix | 2.7877 (1) |
Sr—O2viii | 2.6952 (8) | O1—Sr | 2.7877 (1) |
Sr—O2xvi | 2.8871 (9) | O1—Sri | 2.7877 (1) |
Sr—O2xvii | 2.6952 (8) | O1—Sriii | 2.7877 (1) |
Sr—O2xviii | 2.8871 (9) | O1—Ga1 | 1.973 (6) |
Ga1—Srxix | 3.4157 (1) | O1—Ta2xi | 1.974 (6) |
Ga1—Sr | 3.4157 (1) | O2—Sr | 2.887 (2) |
Ga1—Sri | 3.4157 (1) | O2—Sriii | 2.6954 (19) |
Ga1—Sriii | 3.4157 (1) | O2—Srv | 2.8871 (9) |
Ga1—Srxx | 3.4157 (1) | O2—Srxxii | 2.6952 (8) |
Ga1—Srv | 3.4157 (1) | O2—Ga1 | 1.975 (4) |
Ga1—Srxxi | 3.4157 (1) | O2—Ta2 | 1.977 (4) |
Sri—Sr—Srii | 90.0 | O1vii—Sr—O1xiii | 90.0000 (1) |
Sri—Sr—Sriii | 90.0 | O1vii—Sr—O2 | 121.07 (12) |
Sri—Sr—Sriv | 180.0 | O1vii—Sr—O2i | 118.78 (12) |
Sri—Sr—Srv | 90.0 | O1vii—Sr—O2xiv | 58.91 (12) |
Sri—Sr—Srvi | 90.0 | O1vii—Sr—O2xv | 61.19 (12) |
Sri—Sr—Ga1 | 54.7529 (5) | O1vii—Sr—O2viii | 61.24 (12) |
Sri—Sr—Ga1vii | 125.2471 (5) | O1vii—Sr—O2xvi | 58.96 (12) |
Sri—Sr—Ga1viii | 54.7529 (5) | O1vii—Sr—O2xvii | 118.78 (12) |
Sri—Sr—Ga1ix | 125.2471 (5) | O1xii—Sr—O1xiii | 180.0000 (1) |
Sri—Sr—Ta2x | 54.7529 (5) | O1xii—Sr—O2 | 121.07 (12) |
Sri—Sr—Ta2 | 125.2471 (5) | O1xii—Sr—O2i | 61.24 (12) |
Sri—Sr—Ta2xi | 54.7529 (5) | O1xii—Sr—O2xiv | 58.96 (12) |
Sri—Sr—Ta2viii | 125.2471 (5) | O1xii—Sr—O2xv | 118.78 (12) |
Sri—Sr—O1 | 45.0 | O1xii—Sr—O2viii | 61.19 (12) |
Sri—Sr—O1vii | 135.0 | O1xii—Sr—O2xvi | 121.07 (12) |
Sri—Sr—O1xii | 45.0 | O1xii—Sr—O2xvii | 118.78 (12) |
Sri—Sr—O1xiii | 135.0 | O1xiii—Sr—O2 | 58.96 (12) |
Sri—Sr—O2 | 89.98 (8) | O1xiii—Sr—O2i | 118.78 (12) |
Sri—Sr—O2i | 47.081 (19) | O1xiii—Sr—O2xiv | 121.07 (12) |
Sri—Sr—O2xiv | 90.02 (8) | O1xiii—Sr—O2xv | 61.24 (12) |
Sri—Sr—O2xv | 132.919 (19) | O1xiii—Sr—O2viii | 118.78 (12) |
Sri—Sr—O2viii | 89.98 (9) | O1xiii—Sr—O2xvi | 58.91 (12) |
Sri—Sr—O2xvi | 136.872 (17) | O1xiii—Sr—O2xvii | 61.19 (12) |
Sri—Sr—O2xvii | 90.02 (9) | O2—Sr—O2i | 59.93 (14) |
Srii—Sr—Sriii | 180.0 | O2—Sr—O2xiv | 93.74 (3) |
Srii—Sr—Sriv | 90.0 | O2—Sr—O2xv | 59.98 (14) |
Srii—Sr—Srv | 90.0 | O2—Sr—O2viii | 176.05 (4) |
Srii—Sr—Srvi | 90.0 | O2—Sr—O2xvi | 117.863 (19) |
Srii—Sr—Ga1 | 125.2471 (5) | O2—Sr—O2xvii | 90.209 (3) |
Srii—Sr—Ga1vii | 54.7529 (5) | O2i—Sr—O2xiv | 59.98 (14) |
Srii—Sr—Ga1viii | 54.7529 (5) | O2i—Sr—O2xv | 85.84 (4) |
Srii—Sr—Ga1ix | 125.2471 (5) | O2i—Sr—O2viii | 122.43 (2) |
Srii—Sr—Ta2x | 54.7529 (5) | O2i—Sr—O2xvi | 176.05 (4) |
Srii—Sr—Ta2 | 125.2471 (5) | O2i—Sr—O2xvii | 122.43 (2) |
Srii—Sr—Ta2xi | 125.2471 (5) | O2xiv—Sr—O2xv | 59.93 (14) |
Srii—Sr—Ta2viii | 54.7529 (5) | O2xiv—Sr—O2viii | 90.209 (3) |
Srii—Sr—O1 | 135.0 | O2xiv—Sr—O2xvi | 117.863 (19) |
Srii—Sr—O1vii | 45.0 | O2xiv—Sr—O2xvii | 176.05 (4) |
Srii—Sr—O1xii | 45.0 | O2xv—Sr—O2viii | 122.43 (2) |
Srii—Sr—O1xiii | 135.0 | O2xv—Sr—O2xvi | 90.209 (3) |
Srii—Sr—O2 | 136.872 (17) | O2xv—Sr—O2xvii | 122.43 (2) |
Srii—Sr—O2i | 90.02 (9) | O2viii—Sr—O2xvi | 59.98 (14) |
Srii—Sr—O2xiv | 43.128 (17) | O2viii—Sr—O2xvii | 85.84 (4) |
Srii—Sr—O2xv | 89.98 (9) | O2xvi—Sr—O2xvii | 59.93 (14) |
Srii—Sr—O2viii | 47.081 (19) | Srxix—Ga1—Sr | 109.4021 (19) |
Srii—Sr—O2xvi | 90.02 (8) | Srxix—Ga1—Sri | 70.4942 (10) |
Srii—Sr—O2xvii | 132.919 (19) | Srxix—Ga1—Sriii | 70.4942 (10) |
Sriii—Sr—Sriv | 90.0 | Srxix—Ga1—Srxx | 70.5979 (19) |
Sriii—Sr—Srv | 90.0 | Srxix—Ga1—Srv | 179.9802 |
Sriii—Sr—Srvi | 90.0 | Srxix—Ga1—Srxxi | 109.5058 (10) |
Sriii—Sr—Ga1 | 54.7529 (5) | Srxix—Ga1—Srxxii | 109.5058 (10) |
Sriii—Sr—Ga1vii | 125.2471 (5) | Srxix—Ga1—O1 | 54.7010 (10) |
Sriii—Sr—Ga1viii | 125.2471 (5) | Srxix—Ga1—O1xx | 125.2990 (10) |
Sriii—Sr—Ga1ix | 54.7529 (5) | Srxix—Ga1—O2 | 122.41 (3) |
Sriii—Sr—Ta2x | 125.2471 (5) | Srxix—Ga1—O2i | 127.98 (3) |
Sriii—Sr—Ta2 | 54.7529 (5) | Srxix—Ga1—O2xxiii | 57.59 (3) |
Sriii—Sr—Ta2xi | 54.7529 (5) | Srxix—Ga1—O2xxiv | 52.02 (3) |
Sriii—Sr—Ta2viii | 125.2471 (5) | Sr—Ga1—Sri | 70.4942 (10) |
Sriii—Sr—O1 | 45.0 | Sr—Ga1—Sriii | 70.4942 (10) |
Sriii—Sr—O1vii | 135.0 | Sr—Ga1—Srxx | 179.9802 |
Sriii—Sr—O1xii | 135.0 | Sr—Ga1—Srv | 70.5979 (19) |
Sriii—Sr—O1xiii | 45.0 | Sr—Ga1—Srxxi | 109.5058 (10) |
Sriii—Sr—O2 | 43.128 (17) | Sr—Ga1—Srxxii | 109.5058 (10) |
Sriii—Sr—O2i | 89.98 (9) | Sr—Ga1—O1 | 54.7010 (10) |
Sriii—Sr—O2xiv | 136.872 (17) | Sr—Ga1—O1xx | 125.2990 (10) |
Sriii—Sr—O2xv | 90.02 (9) | Sr—Ga1—O2 | 57.59 (3) |
Sriii—Sr—O2viii | 132.919 (19) | Sr—Ga1—O2i | 52.02 (3) |
Sriii—Sr—O2xvi | 89.98 (8) | Sr—Ga1—O2xxiii | 122.41 (3) |
Sriii—Sr—O2xvii | 47.081 (19) | Sr—Ga1—O2xxiv | 127.98 (3) |
Sriv—Sr—Srv | 90.0 | Sri—Ga1—Sriii | 109.4021 (19) |
Sriv—Sr—Srvi | 90.0 | Sri—Ga1—Srxx | 109.5058 (10) |
Sriv—Sr—Ga1 | 125.2471 (5) | Sri—Ga1—Srv | 109.5058 (10) |
Sriv—Sr—Ga1vii | 54.7529 (5) | Sri—Ga1—Srxxi | 70.5979 (19) |
Sriv—Sr—Ga1viii | 125.2471 (5) | Sri—Ga1—Srxxii | 179.9802 |
Sriv—Sr—Ga1ix | 54.7529 (5) | Sri—Ga1—O1 | 54.7010 (10) |
Sriv—Sr—Ta2x | 125.2471 (5) | Sri—Ga1—O1xx | 125.2990 (10) |
Sriv—Sr—Ta2 | 54.7529 (5) | Sri—Ga1—O2 | 127.98 (3) |
Sriv—Sr—Ta2xi | 125.2471 (5) | Sri—Ga1—O2i | 57.59 (3) |
Sriv—Sr—Ta2viii | 54.7529 (5) | Sri—Ga1—O2xxiii | 52.02 (3) |
Sriv—Sr—O1 | 135.0 | Sri—Ga1—O2xxiv | 122.41 (3) |
Sriv—Sr—O1vii | 45.0 | Sriii—Ga1—Srxx | 109.5058 (10) |
Sriv—Sr—O1xii | 135.0 | Sriii—Ga1—Srv | 109.5058 (10) |
Sriv—Sr—O1xiii | 45.0 | Sriii—Ga1—Srxxi | 179.9802 |
Sriv—Sr—O2 | 90.02 (8) | Sriii—Ga1—Srxxii | 70.5979 (19) |
Sriv—Sr—O2i | 132.919 (19) | Sriii—Ga1—O1 | 54.7010 (10) |
Sriv—Sr—O2xiv | 89.98 (8) | Sriii—Ga1—O1xx | 125.2990 (10) |
Sriv—Sr—O2xv | 47.081 (19) | Sriii—Ga1—O2 | 52.02 (3) |
Sriv—Sr—O2viii | 90.02 (9) | Sriii—Ga1—O2i | 122.41 (3) |
Sriv—Sr—O2xvi | 43.128 (17) | Sriii—Ga1—O2xxiii | 127.98 (3) |
Sriv—Sr—O2xvii | 89.98 (9) | Sriii—Ga1—O2xxiv | 57.59 (3) |
Srv—Sr—Srvi | 180.0 | Srxx—Ga1—Srv | 109.4021 (19) |
Srv—Sr—Ga1 | 54.7010 (10) | Srxx—Ga1—Srxxi | 70.4942 (10) |
Srv—Sr—Ga1vii | 54.7010 (10) | Srxx—Ga1—Srxxii | 70.4942 (10) |
Srv—Sr—Ga1viii | 125.2989 (10) | Srxx—Ga1—O1 | 125.2990 (10) |
Srv—Sr—Ga1ix | 125.2989 (10) | Srxx—Ga1—O1xx | 54.7010 (10) |
Srv—Sr—Ta2x | 54.7010 (10) | Srxx—Ga1—O2 | 122.41 (3) |
Srv—Sr—Ta2 | 54.7010 (10) | Srxx—Ga1—O2i | 127.98 (3) |
Srv—Sr—Ta2xi | 125.2989 (10) | Srxx—Ga1—O2xxiii | 57.59 (3) |
Srv—Sr—Ta2viii | 125.2989 (10) | Srxx—Ga1—O2xxiv | 52.02 (3) |
Srv—Sr—O1 | 89.98 (12) | Srv—Ga1—Srxxi | 70.4942 (10) |
Srv—Sr—O1vii | 89.98 (12) | Srv—Ga1—Srxxii | 70.4942 (10) |
Srv—Sr—O1xii | 90.02 (12) | Srv—Ga1—O1 | 125.2990 (10) |
Srv—Sr—O1xiii | 90.02 (12) | Srv—Ga1—O1xx | 54.7010 (10) |
Srv—Sr—O2 | 46.872 (17) | Srv—Ga1—O2 | 57.59 (3) |
Srv—Sr—O2i | 42.919 (19) | Srv—Ga1—O2i | 52.02 (3) |
Srv—Sr—O2xiv | 46.872 (17) | Srv—Ga1—O2xxiii | 122.41 (3) |
Srv—Sr—O2xv | 42.919 (19) | Srv—Ga1—O2xxiv | 127.98 (3) |
Srv—Sr—O2viii | 137.081 (19) | Srxxi—Ga1—Srxxii | 109.4021 (19) |
Srv—Sr—O2xvi | 133.128 (17) | Srxxi—Ga1—O1 | 125.2990 (10) |
Srv—Sr—O2xvii | 137.081 (19) | Srxxi—Ga1—O1xx | 54.7010 (10) |
Srvi—Sr—Ga1 | 125.2989 (10) | Srxxi—Ga1—O2 | 127.98 (3) |
Srvi—Sr—Ga1vii | 125.2989 (10) | Srxxi—Ga1—O2i | 57.59 (3) |
Srvi—Sr—Ga1viii | 54.7010 (10) | Srxxi—Ga1—O2xxiii | 52.02 (3) |
Srvi—Sr—Ga1ix | 54.7010 (10) | Srxxi—Ga1—O2xxiv | 122.41 (3) |
Srvi—Sr—Ta2x | 125.2989 (10) | Srxxii—Ga1—O1 | 125.2990 (10) |
Srvi—Sr—Ta2 | 125.2989 (10) | Srxxii—Ga1—O1xx | 54.7010 (10) |
Srvi—Sr—Ta2xi | 54.7010 (10) | Srxxii—Ga1—O2 | 52.02 (3) |
Srvi—Sr—Ta2viii | 54.7010 (10) | Srxxii—Ga1—O2i | 122.41 (3) |
Srvi—Sr—O1 | 90.02 (12) | Srxxii—Ga1—O2xxiii | 127.98 (3) |
Srvi—Sr—O1vii | 90.02 (12) | Srxxii—Ga1—O2xxiv | 57.59 (3) |
Srvi—Sr—O1xii | 89.98 (12) | O1—Ga1—O1xx | 180.0 |
Srvi—Sr—O1xiii | 89.98 (12) | O1—Ga1—O2 | 90.0 |
Srvi—Sr—O2 | 133.128 (17) | O1—Ga1—O2i | 90.0 |
Srvi—Sr—O2i | 137.081 (19) | O1—Ga1—O2xxiii | 90.0 |
Srvi—Sr—O2xiv | 133.128 (17) | O1—Ga1—O2xxiv | 90.0 |
Srvi—Sr—O2xv | 137.081 (19) | O1xx—Ga1—O2 | 90.0 |
Srvi—Sr—O2viii | 42.919 (19) | O1xx—Ga1—O2i | 90.0 |
Srvi—Sr—O2xvi | 46.872 (17) | O1xx—Ga1—O2xxiii | 90.0 |
Srvi—Sr—O2xvii | 42.919 (19) | O1xx—Ga1—O2xxiv | 90.0 |
Ga1—Sr—Ga1vii | 109.4021 (19) | O2—Ga1—O2i | 90.0 |
Ga1—Sr—Ga1viii | 109.5058 (10) | O2—Ga1—O2xxiii | 179.9802 |
Ga1—Sr—Ga1ix | 109.5058 (10) | O2—Ga1—O2xxiv | 90.0 |
Ga1—Sr—Ta2x | 70.4942 (10) | O2i—Ga1—O2xxiii | 90.0 |
Ga1—Sr—Ta2 | 70.4942 (10) | O2i—Ga1—O2xxiv | 180.0 |
Ga1—Sr—Ta2xi | 70.5979 (19) | O2xxiii—Ga1—O2xxiv | 90.0 |
Ga1—Sr—Ta2viii | 179.9802 | Sr—Ta2—Srxxv | 109.4021 (19) |
Ga1—Sr—O1 | 35.28 (12) | Sr—Ta2—Sriii | 70.4942 (10) |
Ga1—Sr—O1vii | 144.69 (12) | Sr—Ta2—Sriv | 70.4942 (10) |
Ga1—Sr—O1xii | 90.01 (7) | Sr—Ta2—Srv | 70.5979 (19) |
Ga1—Sr—O1xiii | 90.01 (7) | Sr—Ta2—Srxxvi | 179.9802 |
Ga1—Sr—O2 | 35.28 (8) | Sr—Ta2—Srxxii | 109.5058 (10) |
Ga1—Sr—O2i | 35.28 (9) | Sr—Ta2—Srxxvii | 109.5058 (10) |
Ga1—Sr—O2xiv | 91.51 (5) | Sr—Ta2—O1xxviii | 125.2990 (10) |
Ga1—Sr—O2xv | 88.28 (5) | Sr—Ta2—O1xiii | 54.7010 (10) |
Ga1—Sr—O2viii | 144.68 (9) | Sr—Ta2—O2 | 57.58 (3) |
Ga1—Sr—O2xvi | 144.69 (8) | Sr—Ta2—O2iii | 127.98 (3) |
Ga1—Sr—O2xvii | 91.74 (5) | Sr—Ta2—O2xxix | 122.42 (3) |
Ga1vii—Sr—Ga1viii | 109.5058 (10) | Sr—Ta2—O2xv | 52.02 (3) |
Ga1vii—Sr—Ga1ix | 109.5058 (10) | Srxxv—Ta2—Sriii | 70.4942 (10) |
Ga1vii—Sr—Ta2x | 70.4942 (10) | Srxxv—Ta2—Sriv | 70.4942 (10) |
Ga1vii—Sr—Ta2 | 70.4942 (10) | Srxxv—Ta2—Srv | 179.9802 |
Ga1vii—Sr—Ta2xi | 179.9802 | Srxxv—Ta2—Srxxvi | 70.5979 (19) |
Ga1vii—Sr—Ta2viii | 70.5979 (19) | Srxxv—Ta2—Srxxii | 109.5058 (10) |
Ga1vii—Sr—O1 | 144.69 (12) | Srxxv—Ta2—Srxxvii | 109.5058 (10) |
Ga1vii—Sr—O1vii | 35.28 (12) | Srxxv—Ta2—O1xxviii | 125.2990 (10) |
Ga1vii—Sr—O1xii | 90.01 (7) | Srxxv—Ta2—O1xiii | 54.7010 (10) |
Ga1vii—Sr—O1xiii | 90.01 (7) | Srxxv—Ta2—O2 | 122.42 (3) |
Ga1vii—Sr—O2 | 91.51 (5) | Srxxv—Ta2—O2iii | 52.02 (3) |
Ga1vii—Sr—O2i | 88.28 (5) | Srxxv—Ta2—O2xxix | 57.58 (3) |
Ga1vii—Sr—O2xiv | 35.28 (8) | Srxxv—Ta2—O2xv | 127.98 (3) |
Ga1vii—Sr—O2xv | 35.28 (9) | Sriii—Ta2—Sriv | 109.4021 (19) |
Ga1vii—Sr—O2viii | 91.74 (5) | Sriii—Ta2—Srv | 109.5058 (10) |
Ga1vii—Sr—O2xvi | 88.51 (5) | Sriii—Ta2—Srxxvi | 109.5058 (10) |
Ga1vii—Sr—O2xvii | 144.68 (9) | Sriii—Ta2—Srxxii | 70.5979 (19) |
Ga1viii—Sr—Ga1ix | 109.4021 (19) | Sriii—Ta2—Srxxvii | 179.9802 |
Ga1viii—Sr—Ta2x | 70.5979 (19) | Sriii—Ta2—O1xxviii | 125.2990 (10) |
Ga1viii—Sr—Ta2 | 179.9802 | Sriii—Ta2—O1xiii | 54.7010 (10) |
Ga1viii—Sr—Ta2xi | 70.4942 (10) | Sriii—Ta2—O2 | 52.02 (3) |
Ga1viii—Sr—Ta2viii | 70.4942 (10) | Sriii—Ta2—O2iii | 57.58 (3) |
Ga1viii—Sr—O1 | 90.01 (7) | Sriii—Ta2—O2xxix | 127.98 (3) |
Ga1viii—Sr—O1vii | 90.01 (7) | Sriii—Ta2—O2xv | 122.42 (3) |
Ga1viii—Sr—O1xii | 35.28 (12) | Sriv—Ta2—Srv | 109.5058 (10) |
Ga1viii—Sr—O1xiii | 144.69 (12) | Sriv—Ta2—Srxxvi | 109.5058 (10) |
Ga1viii—Sr—O2 | 144.69 (8) | Sriv—Ta2—Srxxii | 179.9802 |
Ga1viii—Sr—O2i | 91.74 (5) | Sriv—Ta2—Srxxvii | 70.5979 (19) |
Ga1viii—Sr—O2xiv | 88.51 (5) | Sriv—Ta2—O1xxviii | 125.2990 (10) |
Ga1viii—Sr—O2xv | 144.68 (9) | Sriv—Ta2—O1xiii | 54.7010 (10) |
Ga1viii—Sr—O2viii | 35.28 (9) | Sriv—Ta2—O2 | 127.98 (3) |
Ga1viii—Sr—O2xvi | 91.51 (5) | Sriv—Ta2—O2iii | 122.42 (3) |
Ga1viii—Sr—O2xvii | 88.28 (5) | Sriv—Ta2—O2xxix | 52.02 (3) |
Ga1ix—Sr—Ta2x | 179.9802 | Sriv—Ta2—O2xv | 57.58 (3) |
Ga1ix—Sr—Ta2 | 70.5979 (19) | Srv—Ta2—Srxxvi | 109.4021 (19) |
Ga1ix—Sr—Ta2xi | 70.4942 (10) | Srv—Ta2—Srxxii | 70.4942 (10) |
Ga1ix—Sr—Ta2viii | 70.4942 (10) | Srv—Ta2—Srxxvii | 70.4942 (10) |
Ga1ix—Sr—O1 | 90.01 (7) | Srv—Ta2—O1xxviii | 54.7010 (10) |
Ga1ix—Sr—O1vii | 90.01 (7) | Srv—Ta2—O1xiii | 125.2990 (10) |
Ga1ix—Sr—O1xii | 144.69 (12) | Srv—Ta2—O2 | 57.58 (3) |
Ga1ix—Sr—O1xiii | 35.28 (12) | Srv—Ta2—O2iii | 127.98 (3) |
Ga1ix—Sr—O2 | 88.51 (5) | Srv—Ta2—O2xxix | 122.42 (3) |
Ga1ix—Sr—O2i | 144.68 (9) | Srv—Ta2—O2xv | 52.02 (3) |
Ga1ix—Sr—O2xiv | 144.69 (8) | Srxxvi—Ta2—Srxxii | 70.4942 (10) |
Ga1ix—Sr—O2xv | 91.74 (5) | Srxxvi—Ta2—Srxxvii | 70.4942 (10) |
Ga1ix—Sr—O2viii | 88.28 (5) | Srxxvi—Ta2—O1xxviii | 54.7010 (10) |
Ga1ix—Sr—O2xvi | 35.28 (8) | Srxxvi—Ta2—O1xiii | 125.2990 (10) |
Ga1ix—Sr—O2xvii | 35.28 (9) | Srxxvi—Ta2—O2 | 122.42 (3) |
Ta2x—Sr—Ta2 | 109.4021 (19) | Srxxvi—Ta2—O2iii | 52.02 (3) |
Ta2x—Sr—Ta2xi | 109.5058 (10) | Srxxvi—Ta2—O2xxix | 57.58 (3) |
Ta2x—Sr—Ta2viii | 109.5058 (10) | Srxxvi—Ta2—O2xv | 127.98 (3) |
Ta2x—Sr—O1 | 89.99 (7) | Srxxii—Ta2—Srxxvii | 109.4021 (19) |
Ta2x—Sr—O1vii | 89.99 (7) | Srxxii—Ta2—O1xxviii | 54.7010 (10) |
Ta2x—Sr—O1xii | 35.31 (12) | Srxxii—Ta2—O1xiii | 125.2990 (10) |
Ta2x—Sr—O1xiii | 144.72 (12) | Srxxii—Ta2—O2 | 52.02 (3) |
Ta2x—Sr—O2 | 91.49 (5) | Srxxii—Ta2—O2iii | 57.58 (3) |
Ta2x—Sr—O2i | 35.32 (9) | Srxxii—Ta2—O2xxix | 127.98 (3) |
Ta2x—Sr—O2xiv | 35.31 (8) | Srxxii—Ta2—O2xv | 122.42 (3) |
Ta2x—Sr—O2xv | 88.26 (5) | Srxxvii—Ta2—O1xxviii | 54.7010 (10) |
Ta2x—Sr—O2viii | 91.72 (5) | Srxxvii—Ta2—O1xiii | 125.2990 (10) |
Ta2x—Sr—O2xvi | 144.72 (8) | Srxxvii—Ta2—O2 | 127.98 (3) |
Ta2x—Sr—O2xvii | 144.72 (9) | Srxxvii—Ta2—O2iii | 122.42 (3) |
Ta2—Sr—Ta2xi | 109.5058 (10) | Srxxvii—Ta2—O2xxix | 52.02 (3) |
Ta2—Sr—Ta2viii | 109.5058 (10) | Srxxvii—Ta2—O2xv | 57.58 (3) |
Ta2—Sr—O1 | 89.99 (7) | O1xxviii—Ta2—O1xiii | 180.0 |
Ta2—Sr—O1vii | 89.99 (7) | O1xxviii—Ta2—O2 | 90.0 |
Ta2—Sr—O1xii | 144.72 (12) | O1xxviii—Ta2—O2iii | 90.0 |
Ta2—Sr—O1xiii | 35.31 (12) | O1xxviii—Ta2—O2xxix | 90.0 |
Ta2—Sr—O2 | 35.31 (8) | O1xxviii—Ta2—O2xv | 90.0 |
Ta2—Sr—O2i | 88.26 (5) | O1xiii—Ta2—O2 | 90.0 |
Ta2—Sr—O2xiv | 91.49 (5) | O1xiii—Ta2—O2iii | 90.0 |
Ta2—Sr—O2xv | 35.32 (9) | O1xiii—Ta2—O2xxix | 90.0 |
Ta2—Sr—O2viii | 144.72 (9) | O1xiii—Ta2—O2xv | 90.0 |
Ta2—Sr—O2xvi | 88.49 (5) | O2—Ta2—O2iii | 90.0 |
Ta2—Sr—O2xvii | 91.72 (5) | O2—Ta2—O2xxix | 180.0 |
Ta2xi—Sr—Ta2viii | 109.4021 (19) | O2—Ta2—O2xv | 90.0 |
Ta2xi—Sr—O1 | 35.31 (12) | O2iii—Ta2—O2xxix | 90.0 |
Ta2xi—Sr—O1vii | 144.72 (12) | O2iii—Ta2—O2xv | 180.0 |
Ta2xi—Sr—O1xii | 89.99 (7) | O2xxix—Ta2—O2xv | 90.0 |
Ta2xi—Sr—O1xiii | 89.99 (7) | Srxix—O1—Sr | 180.0000 (1) |
Ta2xi—Sr—O2 | 88.49 (5) | Srxix—O1—Sri | 90.0000 (1) |
Ta2xi—Sr—O2i | 91.72 (5) | Srxix—O1—Sriii | 90.0000 (1) |
Ta2xi—Sr—O2xiv | 144.72 (8) | Srxix—O1—Ga1 | 90.02 (12) |
Ta2xi—Sr—O2xv | 144.72 (9) | Srxix—O1—Ta2xi | 89.98 (12) |
Ta2xi—Sr—O2viii | 88.26 (5) | Sr—O1—Sri | 90.0000 (1) |
Ta2xi—Sr—O2xvi | 91.49 (5) | Sr—O1—Sriii | 90.0000 (1) |
Ta2xi—Sr—O2xvii | 35.32 (9) | Sr—O1—Ga1 | 90.02 (12) |
Ta2viii—Sr—O1 | 144.72 (12) | Sr—O1—Ta2xi | 89.98 (12) |
Ta2viii—Sr—O1vii | 35.31 (12) | Sri—O1—Sriii | 180.0000 (1) |
Ta2viii—Sr—O1xii | 89.99 (7) | Sri—O1—Ga1 | 90.02 (12) |
Ta2viii—Sr—O1xiii | 89.99 (7) | Sri—O1—Ta2xi | 89.98 (12) |
Ta2viii—Sr—O2 | 144.72 (8) | Sriii—O1—Ga1 | 90.02 (12) |
Ta2viii—Sr—O2i | 144.72 (9) | Sriii—O1—Ta2xi | 89.98 (12) |
Ta2viii—Sr—O2xiv | 88.49 (5) | Ga1—O1—Ta2xi | 180.0 |
Ta2viii—Sr—O2xv | 91.72 (5) | Sr—O2—Sriii | 89.791 (3) |
Ta2viii—Sr—O2viii | 35.32 (9) | Sr—O2—Srv | 86.26 (3) |
Ta2viii—Sr—O2xvi | 35.31 (8) | Sr—O2—Srxxii | 176.05 (4) |
Ta2viii—Sr—O2xvii | 88.26 (5) | Sr—O2—Ga1 | 87.14 (8) |
O1—Sr—O1vii | 180.0000 (1) | Sr—O2—Ta2 | 87.11 (8) |
O1—Sr—O1xii | 90.0000 (1) | Sriii—O2—Srv | 176.05 (4) |
O1—Sr—O1xiii | 90.0000 (1) | Sriii—O2—Srxxii | 94.16 (4) |
O1—Sr—O2 | 58.91 (12) | Sriii—O2—Ga1 | 92.70 (10) |
O1—Sr—O2i | 61.19 (12) | Sriii—O2—Ta2 | 92.67 (10) |
O1—Sr—O2xiv | 121.07 (12) | Srv—O2—Srxxii | 89.791 (3) |
O1—Sr—O2xv | 118.78 (12) | Srv—O2—Ga1 | 87.14 (8) |
O1—Sr—O2viii | 118.78 (12) | Srv—O2—Ta2 | 87.11 (8) |
O1—Sr—O2xvi | 121.07 (12) | Srxxii—O2—Ga1 | 92.70 (10) |
O1—Sr—O2xvii | 61.24 (12) | Srxxii—O2—Ta2 | 92.67 (10) |
O1vii—Sr—O1xii | 90.0000 (1) | Ga1—O2—Ta2 | 172.13 (16) |
Symmetry codes: (i) −y, x, z; (ii) −y, x+1, z; (iii) −y+1, x, z; (iv) −y+1, x+1, z; (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+1/2, z+1/2; (x) x−1, y, z; (xi) x−1/2, y−1/2, z+1/2; (xii) −x−1/2, −y+1/2, −z+1/2; (xiii) −x+1/2, −y+1/2, −z+1/2; (xiv) −x, −y+1, z; (xv) y, −x+1, z; (xvi) −y+1/2, x+1/2, z+1/2; (xvii) −x+1/2, −y+1/2, z+1/2; (xviii) y−1/2, −x+1/2, z+1/2; (xix) x, y−1, z; (xx) −x, −y, −z; (xxi) y−1, −x, −z; (xxii) y, −x, −z; (xxiii) −x, −y, z; (xxiv) y, −x, z; (xxv) x+1, y, z; (xxvi) −x+1, −y+1, −z; (xxvii) y, −x+1, −z; (xxviii) x+1/2, y+1/2, z−1/2; (xxix) −x+1, −y+1, z. |
(Sr2ScNbO6) top
Crystal data top
NbO6ScSr2 | V = 261.65 (1) Å3 |
Mr = 409.10 | Z = 2 |
Monoclinic, P21/n | Dx = 5.193 Mg m−3 |
Hall symbol: -P 2yn | Neutron radiation, λ = 1.5403 Å |
a = 5.7045 (2) Å | T = 298 K |
b = 5.6973 (2) Å | white |
c = 8.0505 (2) Å | ?, ? × ? × ? mm |
β = 90.021 (8)° |
Refinement top
Least-squares matrix: full | χ2 = 1.690 |
Rp = 0.043 | ? data points |
Rwp = 0.055 | 42 parameters |
Rexp = 0.043 | 12 restraints |
R(F2) = 0.03600 | (Δ/σ)max = 0.03 |
Crystal data top
NbO6ScSr2 | β = 90.021 (8)° |
Mr = 409.10 | V = 261.65 (1) Å3 |
Monoclinic, P21/n | Z = 2 |
a = 5.7045 (2) Å | Neutron radiation, λ = 1.5403 Å |
b = 5.6973 (2) Å | T = 298 K |
c = 8.0505 (2) Å | ?, ? × ? × ? mm |
Refinement top
Rp = 0.043 | χ2 = 1.690 |
Rwp = 0.055 | ? data points |
Rexp = 0.043 | 42 parameters |
R(F2) = 0.03600 | 12 restraints |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Sr | 0.5026 (8) | 0.5118 (5) | 0.2475 (16) | 0.0117 (3)* | |
Sc1 | 0.0 | 0.5 | 0.0 | 0.00784 (13)* | 0.777 (13) |
Nb1 | 0.0 | 0.5 | 0.0 | 0.00784 (13)* | 0.223 (13) |
Sc2 | 0.5 | 0.0 | 0.0 | 0.00784 (13)* | 0.223 (13) |
Nb2 | 0.5 | 0.0 | 0.0 | 0.00784 (13)* | 0.777 (13) |
O1 | 0.2356 (9) | 0.2251 (10) | −0.0237 (7) | 0.0086 (12)* | |
O2 | 0.2792 (10) | 0.7259 (10) | −0.0313 (7) | 0.0126 (15)* | |
O3 | 0.4441 (6) | −0.0057 (7) | 0.2457 (7) | 0.0114 (6)* |
Geometric parameters (Å, º) top
Sr—Sri | 4.052 (7) | Nb1—O1xii | 2.073 (4) |
Sr—Srii | 4.052 (7) | Nb1—O2 | 2.063 (4) |
Sr—Sriii | 4.011 (7) | Nb1—O2xii | 2.063 (4) |
Sr—Sriv | 4.011 (7) | Nb1—O3ii | 2.072 (5) |
Sr—Srv | 3.99 (3) | Nb1—O3xiii | 2.072 (5) |
Sr—Srvi | 4.07 (3) | Sc2—Srxv | 3.422 (8) |
Sr—Sc1 | 3.491 (8) | Sc2—Sr | 3.532 (8) |
Sr—Sc1vii | 3.469 (9) | Sc2—Sri | 3.516 (9) |
Sr—Sc1i | 3.555 (8) | Sc2—Sriii | 3.491 (8) |
Sr—Sc1ii | 3.445 (8) | Sc2—Srxvi | 3.532 (8) |
Sr—Nb1 | 3.491 (8) | Sc2—Srv | 3.422 (8) |
Sr—Nb1vii | 3.469 (9) | Sc2—Srxiii | 3.491 (8) |
Sr—Nb1i | 3.555 (8) | Sc2—Srxvii | 3.516 (9) |
Sr—Nb1ii | 3.445 (8) | Sc2—O1 | 1.989 (4) |
Sr—Sc2 | 3.532 (8) | Sc2—O1xvi | 1.989 (4) |
Sr—Sc2viii | 3.422 (8) | Sc2—O2xv | 2.022 (4) |
Sr—Sc2ii | 3.516 (9) | Sc2—O2v | 2.022 (4) |
Sr—Sc2iv | 3.491 (8) | Sc2—O3 | 2.004 (5) |
Sr—Nb2 | 3.532 (8) | Sc2—O3xvi | 2.004 (5) |
Sr—Nb2viii | 3.422 (8) | Nb2—Srxv | 3.422 (8) |
Sr—Nb2ii | 3.516 (9) | Nb2—Sr | 3.532 (8) |
Sr—Nb2iv | 3.491 (8) | Nb2—Sri | 3.516 (9) |
Sr—O1 | 3.123 (11) | Nb2—Sriii | 3.491 (8) |
Sr—O1ii | 2.876 (11) | Nb2—Srxvi | 3.532 (8) |
Sr—O1v | 2.779 (10) | Nb2—Srv | 3.422 (8) |
Sr—O1ix | 2.642 (10) | Nb2—Srxiii | 3.491 (8) |
Sr—O2 | 2.854 (11) | Nb2—Srxvii | 3.516 (9) |
Sr—O2i | 3.234 (11) | Nb2—O1 | 1.989 (4) |
Sr—O2v | 2.533 (12) | Nb2—O1xvi | 1.989 (4) |
Sr—O2x | 2.809 (10) | Nb2—O2xv | 2.022 (4) |
Sr—O3 | 2.967 (5) | Nb2—O2v | 2.022 (4) |
Sr—O3viii | 2.769 (5) | Nb2—O3 | 2.004 (5) |
Sr—O3ii | 2.551 (6) | Nb2—O3xvi | 2.004 (5) |
Sr—O3iv | 3.158 (6) | O1—Sr | 3.123 (11) |
Sc1—Srxi | 3.469 (9) | O1—Sri | 2.876 (11) |
Sc1—Sr | 3.491 (8) | O1—Srv | 2.779 (10) |
Sc1—Sri | 3.445 (8) | O1—Srxiii | 2.642 (10) |
Sc1—Srii | 3.555 (8) | O1—Sc1 | 2.073 (4) |
Sc1—Srxii | 3.491 (8) | O1—Nb1 | 2.073 (4) |
Sc1—Srv | 3.469 (9) | O1—Sc2 | 1.989 (4) |
Sc1—Srxiii | 3.555 (8) | O1—Nb2 | 1.989 (4) |
Sc1—Srxiv | 3.445 (8) | O2—Sr | 2.854 (11) |
Sc1—O1 | 2.073 (4) | O2—Srii | 3.234 (11) |
Sc1—O1xii | 2.073 (4) | O2—Srv | 2.533 (12) |
Sc1—O2 | 2.063 (4) | O2—Srxiv | 2.809 (10) |
Sc1—O2xii | 2.063 (4) | O2—Sc1 | 2.063 (4) |
Sc1—O3ii | 2.072 (5) | O2—Nb1 | 2.063 (4) |
Sc1—O3xiii | 2.072 (5) | O2—Sc2viii | 2.022 (4) |
Nb1—Srxi | 3.469 (9) | O2—Nb2viii | 2.022 (4) |
Nb1—Sr | 3.491 (8) | O3—Srxv | 2.769 (5) |
Nb1—Sri | 3.445 (8) | O3—Sr | 2.967 (5) |
Nb1—Srii | 3.555 (8) | O3—Sri | 2.551 (6) |
Nb1—Srxii | 3.491 (8) | O3—Sriii | 3.158 (6) |
Nb1—Srv | 3.469 (9) | O3—Sc1i | 2.072 (5) |
Nb1—Srxiii | 3.555 (8) | O3—Nb1i | 2.072 (5) |
Nb1—Srxiv | 3.445 (8) | O3—Sc2 | 2.004 (5) |
Nb1—O1 | 2.073 (4) | O3—Nb2 | 2.004 (5) |
Sri—Sr—Srii | 89.33 (19) | Srv—Sc1—O3ii | 116.21 (19) |
Sri—Sr—Sriii | 90.064 (8) | Srv—Sc1—O3xiii | 63.79 (19) |
Sri—Sr—Sriv | 178.7 (7) | Srxiii—Sc1—Srxiv | 109.0 (4) |
Sri—Sr—Srv | 88.9 (4) | Srxiii—Sc1—O1 | 47.52 (18) |
Sri—Sr—Srvi | 87.8 (4) | Srxiii—Sc1—O1xii | 132.48 (18) |
Sri—Sr—Sc1 | 53.72 (18) | Srxiii—Sc1—O2 | 116.0 (2) |
Sri—Sr—Sc1vii | 125.0 (4) | Srxiii—Sc1—O2xii | 64.0 (2) |
Sri—Sr—Sc1i | 54.17 (17) | Srxiii—Sc1—O3ii | 123.5 (2) |
Sri—Sr—Sc1ii | 124.0 (4) | Srxiii—Sc1—O3xiii | 56.5 (2) |
Sri—Sr—Nb1 | 53.72 (18) | Srxiv—Sc1—O1 | 123.6 (2) |
Sri—Sr—Nb1vii | 125.0 (4) | Srxiv—Sc1—O1xii | 56.4 (2) |
Sri—Sr—Nb1i | 54.17 (17) | Srxiv—Sc1—O2 | 54.6 (2) |
Sri—Sr—Nb1ii | 124.0 (4) | Srxiv—Sc1—O2xii | 125.4 (2) |
Sri—Sr—Sc2 | 54.72 (17) | Srxiv—Sc1—O3ii | 126.5 (2) |
Sri—Sr—Sc2viii | 125.1 (3) | Srxiv—Sc1—O3xiii | 53.5 (2) |
Sri—Sr—Sc2ii | 53.2 (2) | O1—Sc1—O1xii | 179.9802 |
Sri—Sr—Sc2iv | 124.0 (4) | O1—Sc1—O2 | 87.7 (4) |
Sri—Sr—Nb2 | 54.72 (17) | O1—Sc1—O2xii | 92.3 (4) |
Sri—Sr—Nb2viii | 125.1 (3) | O1—Sc1—O3ii | 88.83 (17) |
Sri—Sr—Nb2ii | 53.2 (2) | O1—Sc1—O3xiii | 91.17 (17) |
Sri—Sr—Nb2iv | 124.0 (4) | O1xii—Sc1—O2 | 92.3 (4) |
Sri—Sr—O1ii | 87.3 (3) | O1xii—Sc1—O2xii | 87.7 (4) |
Sri—Sr—O1v | 140.2 (6) | O1xii—Sc1—O3ii | 91.17 (17) |
Sri—Sr—O1ix | 89.5 (3) | O1xii—Sc1—O3xiii | 88.83 (17) |
Srii—Sr—Sriii | 178.7 (7) | O2—Sc1—O2xii | 179.9657 |
Srii—Sr—Sriv | 90.063 (8) | O2—Sc1—O3ii | 90.68 (18) |
Srii—Sr—Srv | 91.6 (4) | O2—Sc1—O3xiii | 89.32 (18) |
Srii—Sr—Srvi | 90.5 (4) | O2xii—Sc1—O3ii | 89.32 (18) |
Srii—Sr—Sc1 | 55.62 (18) | O2xii—Sc1—O3xiii | 90.68 (18) |
Srii—Sr—Sc1vii | 127.0 (4) | O3ii—Sc1—O3xiii | 180.0 |
Srii—Sr—Sc1i | 124.6 (4) | Srxi—Nb1—Sr | 110.1 (4) |
Srii—Sr—Sc1ii | 54.79 (18) | Srxi—Nb1—Sri | 70.91 (9) |
Srii—Sr—Nb1 | 55.62 (18) | Srxi—Nb1—Srii | 69.64 (9) |
Srii—Sr—Nb1vii | 127.0 (4) | Srxi—Nb1—Srxii | 69.9 (4) |
Srii—Sr—Nb1i | 124.6 (4) | Srxi—Nb1—Srv | 180.0 |
Srii—Sr—Nb1ii | 54.79 (18) | Srxi—Nb1—Srxiii | 110.36 (9) |
Srii—Sr—Sc2 | 125.7 (3) | Srxi—Nb1—Srxiv | 109.09 (9) |
Srii—Sr—Sc2viii | 55.35 (17) | Srxi—Nb1—O1 | 126.75 (18) |
Srii—Sr—Sc2ii | 55.1 (2) | Srxi—Nb1—O1xii | 53.25 (18) |
Srii—Sr—Sc2iv | 125.9 (4) | Srxi—Nb1—O2 | 133.6 (2) |
Srii—Sr—Nb2 | 125.7 (3) | Srxi—Nb1—O2xii | 46.4 (2) |
Srii—Sr—Nb2viii | 55.35 (17) | Srxi—Nb1—O3ii | 63.79 (19) |
Srii—Sr—Nb2ii | 55.1 (2) | Srxi—Nb1—O3xiii | 116.21 (19) |
Srii—Sr—Nb2iv | 125.9 (4) | Sr—Nb1—Sri | 71.49 (9) |
Srii—Sr—O1ii | 50.1 (3) | Sr—Nb1—Srii | 70.21 (9) |
Srii—Sr—O1v | 90.6 (3) | Sr—Nb1—Srxii | 180.0 |
Srii—Sr—O1ix | 135.2 (6) | Sr—Nb1—Srv | 69.9 (4) |
Sriii—Sr—Sriv | 90.52 (19) | Sr—Nb1—Srxiii | 109.79 (9) |
Sriii—Sr—Srv | 89.5 (4) | Sr—Nb1—Srxiv | 108.51 (9) |
Sriii—Sr—Srvi | 88.4 (4) | Sr—Nb1—O1 | 62.3 (2) |
Sriii—Sr—Sc1 | 124.7 (3) | Sr—Nb1—O1xii | 117.7 (2) |
Sriii—Sr—Sc1vii | 54.3 (2) | Sr—Nb1—O2 | 54.8 (2) |
Sriii—Sr—Sc1i | 54.17 (18) | Sr—Nb1—O2xii | 125.2 (2) |
Sriii—Sr—Sc1ii | 124.8 (4) | Sr—Nb1—O3ii | 46.4 (2) |
Sriii—Sr—Nb1 | 124.7 (3) | Sr—Nb1—O3xiii | 133.6 (2) |
Sriii—Sr—Nb1vii | 54.3 (2) | Sri—Nb1—Srii | 109.0 (4) |
Sriii—Sr—Nb1i | 54.17 (18) | Sri—Nb1—Srxii | 108.51 (9) |
Sriii—Sr—Nb1ii | 124.8 (4) | Sri—Nb1—Srv | 109.09 (9) |
Sriii—Sr—Sc2 | 54.69 (17) | Sri—Nb1—Srxiii | 71.0 (4) |
Sriii—Sr—Sc2viii | 125.9 (4) | Sri—Nb1—Srxiv | 180.0 |
Sriii—Sr—Sc2ii | 123.7 (4) | Sri—Nb1—O1 | 56.4 (2) |
Sriii—Sr—Sc2iv | 53.73 (19) | Sri—Nb1—O1xii | 123.6 (2) |
Sriii—Sr—Nb2 | 54.69 (17) | Sri—Nb1—O2 | 125.4 (2) |
Sriii—Sr—Nb2viii | 125.9 (4) | Sri—Nb1—O2xii | 54.6 (2) |
Sriii—Sr—Nb2ii | 123.7 (4) | Sri—Nb1—O3ii | 53.5 (2) |
Sriii—Sr—Nb2iv | 53.73 (19) | Sri—Nb1—O3xiii | 126.5 (2) |
Sriii—Sr—O1ii | 128.7 (5) | Srii—Nb1—Srxii | 109.79 (9) |
Sriii—Sr—O1v | 90.6 (3) | Srii—Nb1—Srv | 110.36 (9) |
Sriii—Sr—O1ix | 43.62 (19) | Srii—Nb1—Srxiii | 179.972 |
Sriv—Sr—Srv | 92.2 (4) | Srii—Nb1—Srxiv | 71.0 (4) |
Sriv—Sr—Srvi | 91.1 (4) | Srii—Nb1—O1 | 132.48 (18) |
Sriv—Sr—Sc1 | 126.7 (4) | Srii—Nb1—O1xii | 47.52 (18) |
Sriv—Sr—Sc1vii | 56.2 (2) | Srii—Nb1—O2 | 64.0 (2) |
Sriv—Sr—Sc1i | 125.5 (4) | Srii—Nb1—O2xii | 116.0 (2) |
Sriv—Sr—Sc1ii | 54.82 (18) | Srii—Nb1—O3ii | 56.5 (2) |
Sriv—Sr—Nb1 | 126.7 (4) | Srii—Nb1—O3xiii | 123.5 (2) |
Sriv—Sr—Nb1vii | 56.2 (2) | Srxii—Nb1—Srv | 110.1 (4) |
Sriv—Sr—Nb1i | 125.5 (4) | Srxii—Nb1—Srxiii | 70.21 (9) |
Sriv—Sr—Nb1ii | 54.82 (18) | Srxii—Nb1—Srxiv | 71.49 (9) |
Sriv—Sr—Sc2 | 126.5 (4) | Srxii—Nb1—O1 | 117.7 (2) |
Sriv—Sr—Sc2viii | 55.34 (18) | Srxii—Nb1—O1xii | 62.3 (2) |
Sriv—Sr—Sc2ii | 125.6 (4) | Srxii—Nb1—O2 | 125.2 (2) |
Sriv—Sr—Sc2iv | 55.65 (18) | Srxii—Nb1—O2xii | 54.8 (2) |
Sriv—Sr—Nb2 | 126.5 (4) | Srxii—Nb1—O3ii | 133.6 (2) |
Sriv—Sr—Nb2viii | 55.34 (18) | Srxii—Nb1—O3xiii | 46.4 (2) |
Sriv—Sr—Nb2ii | 125.6 (4) | Srv—Nb1—Srxiii | 69.64 (9) |
Sriv—Sr—Nb2iv | 55.65 (18) | Srv—Nb1—Srxiv | 70.91 (9) |
Sriv—Sr—O1ii | 91.4 (3) | Srv—Nb1—O1 | 53.25 (18) |
Sriv—Sr—O1v | 41.0 (2) | Srv—Nb1—O1xii | 126.75 (18) |
Sriv—Sr—O1ix | 90.1 (3) | Srv—Nb1—O2 | 46.4 (2) |
Srv—Sr—Srvi | 176.08 (17) | Srv—Nb1—O2xii | 133.6 (2) |
Srv—Sr—Sc1 | 54.78 (18) | Srv—Nb1—O3ii | 116.21 (19) |
Srv—Sr—Sc1vii | 55.3 (2) | Srv—Nb1—O3xiii | 63.79 (19) |
Srv—Sr—Sc1i | 122.95 (19) | Srxiii—Nb1—Srxiv | 109.0 (4) |
Srv—Sr—Sc1ii | 128.1 (2) | Srxiii—Nb1—O1 | 47.52 (18) |
Srv—Sr—Nb1 | 54.78 (18) | Srxiii—Nb1—O1xii | 132.48 (18) |
Srv—Sr—Nb1vii | 55.3 (2) | Srxiii—Nb1—O2 | 116.0 (2) |
Srv—Sr—Nb1i | 122.95 (19) | Srxiii—Nb1—O2xii | 64.0 (2) |
Srv—Sr—Nb1ii | 128.1 (2) | Srxiii—Nb1—O3ii | 123.5 (2) |
Srv—Sr—Sc2 | 53.72 (17) | Srxiii—Nb1—O3xiii | 56.5 (2) |
Srv—Sr—Sc2viii | 56.3 (2) | Srxiv—Nb1—O1 | 123.6 (2) |
Srv—Sr—Sc2ii | 124.9 (2) | Srxiv—Nb1—O1xii | 56.4 (2) |
Srv—Sr—Sc2iv | 126.0 (3) | Srxiv—Nb1—O2 | 54.6 (2) |
Srv—Sr—Nb2 | 53.72 (17) | Srxiv—Nb1—O2xii | 125.4 (2) |
Srv—Sr—Nb2viii | 56.3 (2) | Srxiv—Nb1—O3ii | 126.5 (2) |
Srv—Sr—Nb2ii | 124.9 (2) | Srxiv—Nb1—O3xiii | 53.5 (2) |
Srv—Sr—Nb2iv | 126.0 (3) | O1—Nb1—O1xii | 179.9802 |
Srv—Sr—O1ii | 141.6 (3) | O1—Nb1—O2 | 87.7 (4) |
Srv—Sr—O1v | 51.3 (3) | O1—Nb1—O2xii | 92.3 (4) |
Srv—Sr—O1ix | 133.1 (3) | O1—Nb1—O3ii | 88.83 (17) |
Srvi—Sr—Sc1 | 124.3 (3) | O1—Nb1—O3xiii | 91.17 (17) |
Srvi—Sr—Sc1vii | 125.4 (2) | O1xii—Nb1—O2 | 92.3 (4) |
Srvi—Sr—Sc1i | 53.22 (17) | O1xii—Nb1—O2xii | 87.7 (4) |
Srvi—Sr—Sc1ii | 55.73 (19) | O1xii—Nb1—O3ii | 91.17 (17) |
Srvi—Sr—Nb1 | 124.3 (3) | O1xii—Nb1—O3xiii | 88.83 (17) |
Srvi—Sr—Nb1vii | 125.4 (2) | O2—Nb1—O2xii | 179.9657 |
Srvi—Sr—Nb1i | 53.22 (17) | O2—Nb1—O3ii | 90.68 (18) |
Srvi—Sr—Nb1ii | 55.73 (19) | O2—Nb1—O3xiii | 89.32 (18) |
Srvi—Sr—Sc2 | 122.5 (2) | O2xii—Nb1—O3ii | 89.32 (18) |
Srvi—Sr—Sc2viii | 127.5 (2) | O2xii—Nb1—O3xiii | 90.68 (18) |
Srvi—Sr—Sc2ii | 54.2 (2) | O3ii—Nb1—O3xiii | 180.0 |
Srvi—Sr—Sc2iv | 54.80 (18) | Srxv—Sc2—Sr | 110.0 (4) |
Srvi—Sr—Nb2 | 122.5 (2) | Srxv—Sc2—Sri | 71.47 (9) |
Srvi—Sr—Nb2viii | 127.5 (2) | Srxv—Sc2—Sriii | 70.93 (9) |
Srvi—Sr—Nb2ii | 54.2 (2) | Srxv—Sc2—Srxvi | 70.0 (4) |
Srvi—Sr—Nb2iv | 54.80 (18) | Srxv—Sc2—Srv | 179.972 |
Srvi—Sr—O1ii | 40.3 (2) | Srxv—Sc2—Srxiii | 109.07 (9) |
Srvi—Sr—O1v | 132.0 (3) | Srxv—Sc2—Srxvii | 108.53 (9) |
Srvi—Sr—O1ix | 44.8 (3) | Srxv—Sc2—O1 | 125.7 (2) |
Sc1—Sr—Sc1vii | 110.1 (4) | Srxv—Sc2—O1xvi | 54.3 (2) |
Sc1—Sr—Sc1i | 107.88 (10) | Srxv—Sc2—O2xv | 56.5 (2) |
Sc1—Sr—Sc1ii | 110.40 (11) | Srxv—Sc2—O2v | 123.6 (2) |
Sc1—Sr—Nb1 | 0.0 | Srxv—Sc2—O3 | 54.0 (2) |
Sc1—Sr—Nb1vii | 110.1 (4) | Srxv—Sc2—O3xvi | 126.0 (2) |
Sc1—Sr—Nb1i | 107.88 (10) | Sr—Sc2—Sri | 70.20 (9) |
Sc1—Sr—Nb1ii | 110.40 (11) | Sr—Sc2—Sriii | 69.66 (9) |
Sc1—Sr—Sc2 | 70.05 (17) | Sr—Sc2—Srxvi | 179.972 |
Sc1—Sr—Sc2viii | 71.33 (18) | Sr—Sc2—Srv | 70.0 (4) |
Sc1—Sr—Sc2ii | 70.12 (9) | Sr—Sc2—Srxiii | 110.34 (9) |
Sc1—Sr—Sc2iv | 177.65 (16) | Sr—Sc2—Srxvii | 109.80 (9) |
Sc1—Sr—Nb2 | 70.05 (17) | Sr—Sc2—O1 | 61.63 (18) |
Sc1—Sr—Nb2viii | 71.33 (18) | Sr—Sc2—O1xvi | 118.37 (18) |
Sc1—Sr—Nb2ii | 70.12 (9) | Sr—Sc2—O2xv | 135.27 (19) |
Sc1—Sr—Nb2iv | 177.65 (16) | Sr—Sc2—O2v | 44.73 (19) |
Sc1—Sr—O1ii | 93.52 (17) | Sr—Sc2—O3 | 57.1 (2) |
Sc1—Sr—O1v | 94.7 (3) | Sr—Sc2—O3xvi | 122.9 (2) |
Sc1—Sr—O1ix | 143.22 (19) | Sri—Sc2—Sriii | 109.0 (4) |
Sc1vii—Sr—Sc1i | 108.43 (10) | Sri—Sc2—Srxvi | 109.80 (9) |
Sc1vii—Sr—Sc1ii | 110.99 (11) | Sri—Sc2—Srv | 108.53 (9) |
Sc1vii—Sr—Nb1 | 110.1 (4) | Sri—Sc2—Srxiii | 71.0 (4) |
Sc1vii—Sr—Nb1vii | 0.0 | Sri—Sc2—Srxvii | 180.0 |
Sc1vii—Sr—Nb1i | 108.43 (10) | Sri—Sc2—O1 | 54.9 (2) |
Sc1vii—Sr—Nb1ii | 110.99 (11) | Sri—Sc2—O1xvi | 125.1 (2) |
Sc1vii—Sr—Sc2 | 70.31 (19) | Sri—Sc2—O2xv | 65.09 (15) |
Sc1vii—Sr—Sc2viii | 71.6 (2) | Sri—Sc2—O2v | 114.91 (15) |
Sc1vii—Sr—Sc2ii | 177.78 (10) | Sri—Sc2—O3 | 45.54 (19) |
Sc1vii—Sr—Sc2iv | 70.68 (9) | Sri—Sc2—O3xvi | 134.46 (19) |
Sc1vii—Sr—Nb2 | 70.31 (19) | Sriii—Sc2—Srxvi | 110.34 (9) |
Sc1vii—Sr—Nb2viii | 71.6 (2) | Sriii—Sc2—Srv | 109.07 (9) |
Sc1vii—Sr—Nb2ii | 177.78 (10) | Sriii—Sc2—Srxiii | 179.9802 |
Sc1vii—Sr—Nb2iv | 70.68 (9) | Sriii—Sc2—Srxvii | 71.0 (4) |
Sc1vii—Sr—O1ii | 147.06 (18) | Sriii—Sc2—O1 | 131.28 (18) |
Sc1vii—Sr—O1v | 36.69 (14) | Sriii—Sc2—O1xvi | 48.72 (18) |
Sc1vii—Sr—O1ix | 88.80 (18) | Sriii—Sc2—O2xv | 126.4 (2) |
Sc1i—Sr—Sc1ii | 109.0 (4) | Sriii—Sc2—O2v | 53.6 (2) |
Sc1i—Sr—Nb1 | 107.88 (10) | Sriii—Sc2—O3 | 63.6 (2) |
Sc1i—Sr—Nb1vii | 108.43 (10) | Sriii—Sc2—O3xvi | 116.4 (2) |
Sc1i—Sr—Nb1i | 0.0 | Srxvi—Sc2—Srv | 110.0 (4) |
Sc1i—Sr—Nb1ii | 109.0 (4) | Srxvi—Sc2—Srxiii | 69.66 (9) |
Sc1i—Sr—Sc2 | 69.23 (5) | Srxvi—Sc2—Srxvii | 70.20 (9) |
Sc1i—Sr—Sc2viii | 179.1 (3) | Srxvi—Sc2—O1 | 118.37 (18) |
Sc1i—Sr—Sc2ii | 69.52 (19) | Srxvi—Sc2—O1xvi | 61.63 (18) |
Sc1i—Sr—Sc2iv | 69.80 (17) | Srxvi—Sc2—O2xv | 44.73 (19) |
Sc1i—Sr—Nb2 | 69.23 (5) | Srxvi—Sc2—O2v | 135.27 (19) |
Sc1i—Sr—Nb2viii | 179.1 (3) | Srxvi—Sc2—O3 | 122.9 (2) |
Sc1i—Sr—Nb2ii | 69.52 (19) | Srxvi—Sc2—O3xvi | 57.1 (2) |
Sc1i—Sr—Nb2iv | 69.80 (17) | Srv—Sc2—Srxiii | 70.93 (9) |
Sc1i—Sr—O1ii | 84.4 (3) | Srv—Sc2—Srxvii | 71.47 (9) |
Sc1i—Sr—O1v | 144.63 (18) | Srv—Sc2—O1 | 54.3 (2) |
Sc1i—Sr—O1ix | 35.35 (13) | Srv—Sc2—O1xvi | 125.7 (2) |
Sc1ii—Sr—Nb1 | 110.40 (11) | Srv—Sc2—O2xv | 123.6 (2) |
Sc1ii—Sr—Nb1vii | 110.99 (11) | Srv—Sc2—O2v | 56.5 (2) |
Sc1ii—Sr—Nb1i | 109.0 (4) | Srv—Sc2—O3 | 126.0 (2) |
Sc1ii—Sr—Nb1ii | 0.0 | Srv—Sc2—O3xvi | 54.0 (2) |
Sc1ii—Sr—Sc2 | 178.1 (4) | Srxiii—Sc2—Srxvii | 109.0 (4) |
Sc1ii—Sr—Sc2viii | 71.78 (6) | Srxiii—Sc2—O1 | 48.72 (18) |
Sc1ii—Sr—Sc2ii | 70.77 (19) | Srxiii—Sc2—O1xvi | 131.28 (18) |
Sc1ii—Sr—Sc2iv | 71.07 (18) | Srxiii—Sc2—O2xv | 53.6 (2) |
Sc1ii—Sr—Nb2 | 178.1 (4) | Srxiii—Sc2—O2v | 126.4 (2) |
Sc1ii—Sr—Nb2viii | 71.78 (6) | Srxiii—Sc2—O3 | 116.4 (2) |
Sc1ii—Sr—Nb2ii | 70.77 (19) | Srxiii—Sc2—O3xvi | 63.6 (2) |
Sc1ii—Sr—Nb2iv | 71.07 (18) | Srxvii—Sc2—O1 | 125.1 (2) |
Sc1ii—Sr—O1ii | 36.91 (12) | Srxvii—Sc2—O1xvi | 54.9 (2) |
Sc1ii—Sr—O1v | 87.10 (11) | Srxvii—Sc2—O2xv | 114.91 (15) |
Sc1ii—Sr—O1ix | 90.2 (4) | Srxvii—Sc2—O2v | 65.09 (15) |
Nb1—Sr—Nb1vii | 110.1 (4) | Srxvii—Sc2—O3 | 134.46 (19) |
Nb1—Sr—Nb1i | 107.88 (10) | Srxvii—Sc2—O3xvi | 45.54 (19) |
Nb1—Sr—Nb1ii | 110.40 (11) | O1—Sc2—O1xvi | 179.9657 |
Nb1—Sr—Sc2 | 70.05 (17) | O1—Sc2—O2xv | 90.8 (4) |
Nb1—Sr—Sc2viii | 71.33 (18) | O1—Sc2—O2v | 89.2 (4) |
Nb1—Sr—Sc2ii | 70.12 (9) | O1—Sc2—O3 | 89.1 (2) |
Nb1—Sr—Sc2iv | 177.65 (16) | O1—Sc2—O3xvi | 90.9 (2) |
Nb1—Sr—Nb2 | 70.05 (17) | O1xvi—Sc2—O2xv | 89.2 (4) |
Nb1—Sr—Nb2viii | 71.33 (18) | O1xvi—Sc2—O2v | 90.8 (4) |
Nb1—Sr—Nb2ii | 70.12 (9) | O1xvi—Sc2—O3 | 90.9 (2) |
Nb1—Sr—Nb2iv | 177.65 (16) | O1xvi—Sc2—O3xvi | 89.1 (2) |
Nb1—Sr—O1ii | 93.52 (17) | O2xv—Sc2—O2v | 180.0 |
Nb1—Sr—O1v | 94.7 (3) | O2xv—Sc2—O3 | 90.6 (2) |
Nb1—Sr—O1ix | 143.22 (19) | O2xv—Sc2—O3xvi | 89.4 (2) |
Nb1vii—Sr—Nb1i | 108.43 (10) | O2v—Sc2—O3 | 89.4 (2) |
Nb1vii—Sr—Nb1ii | 110.99 (11) | O2v—Sc2—O3xvi | 90.6 (2) |
Nb1vii—Sr—Sc2 | 70.31 (19) | O3—Sc2—O3xvi | 180.0 |
Nb1vii—Sr—Sc2viii | 71.6 (2) | Srxv—Nb2—Sr | 110.0 (4) |
Nb1vii—Sr—Sc2ii | 177.78 (10) | Srxv—Nb2—Sri | 71.47 (9) |
Nb1vii—Sr—Sc2iv | 70.68 (9) | Srxv—Nb2—Sriii | 70.93 (9) |
Nb1vii—Sr—Nb2 | 70.31 (19) | Srxv—Nb2—Srxvi | 70.0 (4) |
Nb1vii—Sr—Nb2viii | 71.6 (2) | Srxv—Nb2—Srv | 179.972 |
Nb1vii—Sr—Nb2ii | 177.78 (10) | Srxv—Nb2—Srxiii | 109.07 (9) |
Nb1vii—Sr—Nb2iv | 70.68 (9) | Srxv—Nb2—Srxvii | 108.53 (9) |
Nb1vii—Sr—O1ii | 147.06 (18) | Srxv—Nb2—O1 | 125.7 (2) |
Nb1vii—Sr—O1v | 36.69 (14) | Srxv—Nb2—O1xvi | 54.3 (2) |
Nb1vii—Sr—O1ix | 88.80 (18) | Srxv—Nb2—O2xv | 56.5 (2) |
Nb1i—Sr—Nb1ii | 109.0 (4) | Srxv—Nb2—O2v | 123.6 (2) |
Nb1i—Sr—Sc2 | 69.23 (5) | Srxv—Nb2—O3 | 54.0 (2) |
Nb1i—Sr—Sc2viii | 179.1 (3) | Srxv—Nb2—O3xvi | 126.0 (2) |
Nb1i—Sr—Sc2ii | 69.52 (19) | Sr—Nb2—Sri | 70.20 (9) |
Nb1i—Sr—Sc2iv | 69.80 (17) | Sr—Nb2—Sriii | 69.66 (9) |
Nb1i—Sr—Nb2 | 69.23 (5) | Sr—Nb2—Srxvi | 179.972 |
Nb1i—Sr—Nb2viii | 179.1 (3) | Sr—Nb2—Srv | 70.0 (4) |
Nb1i—Sr—Nb2ii | 69.52 (19) | Sr—Nb2—Srxiii | 110.34 (9) |
Nb1i—Sr—Nb2iv | 69.80 (17) | Sr—Nb2—Srxvii | 109.80 (9) |
Nb1i—Sr—O1ii | 84.4 (3) | Sr—Nb2—O1 | 61.63 (18) |
Nb1i—Sr—O1v | 144.63 (18) | Sr—Nb2—O1xvi | 118.37 (18) |
Nb1i—Sr—O1ix | 35.35 (13) | Sr—Nb2—O2xv | 135.27 (19) |
Nb1ii—Sr—Sc2 | 178.1 (4) | Sr—Nb2—O2v | 44.73 (19) |
Nb1ii—Sr—Sc2viii | 71.78 (6) | Sr—Nb2—O3 | 57.1 (2) |
Nb1ii—Sr—Sc2ii | 70.77 (19) | Sr—Nb2—O3xvi | 122.9 (2) |
Nb1ii—Sr—Sc2iv | 71.07 (18) | Sri—Nb2—Sriii | 109.0 (4) |
Nb1ii—Sr—Nb2 | 178.1 (4) | Sri—Nb2—Srxvi | 109.80 (9) |
Nb1ii—Sr—Nb2viii | 71.78 (6) | Sri—Nb2—Srv | 108.53 (9) |
Nb1ii—Sr—Nb2ii | 70.77 (19) | Sri—Nb2—Srxiii | 71.0 (4) |
Nb1ii—Sr—Nb2iv | 71.07 (18) | Sri—Nb2—Srxvii | 180.0 |
Nb1ii—Sr—O1ii | 36.91 (12) | Sri—Nb2—O1 | 54.9 (2) |
Nb1ii—Sr—O1v | 87.10 (11) | Sri—Nb2—O1xvi | 125.1 (2) |
Nb1ii—Sr—O1ix | 90.2 (4) | Sri—Nb2—O2xv | 65.09 (15) |
Sc2—Sr—Sc2viii | 110.0 (4) | Sri—Nb2—O2v | 114.91 (15) |
Sc2—Sr—Sc2ii | 107.89 (10) | Sri—Nb2—O3 | 45.54 (19) |
Sc2—Sr—Sc2iv | 108.41 (10) | Sri—Nb2—O3xvi | 134.46 (19) |
Sc2—Sr—Nb2 | 0.0 | Sriii—Nb2—Srxvi | 110.34 (9) |
Sc2—Sr—Nb2viii | 110.0 (4) | Sriii—Nb2—Srv | 109.07 (9) |
Sc2—Sr—Nb2ii | 107.89 (10) | Sriii—Nb2—Srxiii | 179.9802 |
Sc2—Sr—Nb2iv | 108.41 (10) | Sriii—Nb2—Srxvii | 71.0 (4) |
Sc2—Sr—O1ii | 141.6 (2) | Sriii—Nb2—O1 | 131.28 (18) |
Sc2—Sr—O1v | 94.7 (3) | Sriii—Nb2—O1xvi | 48.72 (18) |
Sc2—Sr—O1ix | 88.48 (15) | Sriii—Nb2—O2xv | 126.4 (2) |
Sc2viii—Sr—Sc2ii | 110.42 (11) | Sriii—Nb2—O2v | 53.6 (2) |
Sc2viii—Sr—Sc2iv | 110.98 (11) | Sriii—Nb2—O3 | 63.6 (2) |
Sc2viii—Sr—Nb2 | 110.0 (4) | Sriii—Nb2—O3xvi | 116.4 (2) |
Sc2viii—Sr—Nb2viii | 0.0 | Srxvi—Nb2—Srv | 110.0 (4) |
Sc2viii—Sr—Nb2ii | 110.42 (11) | Srxvi—Nb2—Srxiii | 69.66 (9) |
Sc2viii—Sr—Nb2iv | 110.98 (11) | Srxvi—Nb2—Srxvii | 70.20 (9) |
Sc2viii—Sr—O1ii | 96.02 (15) | Srxvi—Nb2—O1 | 118.37 (18) |
Sc2viii—Sr—O1v | 35.54 (13) | Srxvi—Nb2—O1xvi | 61.63 (18) |
Sc2viii—Sr—O1ix | 145.43 (19) | Srxvi—Nb2—O2xv | 44.73 (19) |
Sc2ii—Sr—Sc2iv | 109.0 (4) | Srxvi—Nb2—O2v | 135.27 (19) |
Sc2ii—Sr—Nb2 | 107.89 (10) | Srxvi—Nb2—O3 | 122.9 (2) |
Sc2ii—Sr—Nb2viii | 110.42 (11) | Srxvi—Nb2—O3xvi | 57.1 (2) |
Sc2ii—Sr—Nb2ii | 0.0 | Srv—Nb2—Srxiii | 70.93 (9) |
Sc2ii—Sr—Nb2iv | 109.0 (4) | Srv—Nb2—Srxvii | 71.47 (9) |
Sc2ii—Sr—O1ii | 34.45 (13) | Srv—Nb2—O1 | 54.3 (2) |
Sc2ii—Sr—O1v | 145.45 (14) | Srv—Nb2—O1xvi | 125.7 (2) |
Sc2ii—Sr—O1ix | 89.9 (4) | Srv—Nb2—O2xv | 123.6 (2) |
Sc2iv—Sr—Nb2 | 108.41 (10) | Srv—Nb2—O2v | 56.5 (2) |
Sc2iv—Sr—Nb2viii | 110.98 (11) | Srv—Nb2—O3 | 126.0 (2) |
Sc2iv—Sr—Nb2ii | 109.0 (4) | Srv—Nb2—O3xvi | 54.0 (2) |
Sc2iv—Sr—Nb2iv | 0.0 | Srxiii—Nb2—Srxvii | 109.0 (4) |
Sc2iv—Sr—O1ii | 86.7 (3) | Srxiii—Nb2—O1 | 48.72 (18) |
Sc2iv—Sr—O1v | 87.19 (15) | Srxiii—Nb2—O1xvi | 131.28 (18) |
Sc2iv—Sr—O1ix | 34.46 (13) | Srxiii—Nb2—O2xv | 53.6 (2) |
Nb2—Sr—Nb2viii | 110.0 (4) | Srxiii—Nb2—O2v | 126.4 (2) |
Nb2—Sr—Nb2ii | 107.89 (10) | Srxiii—Nb2—O3 | 116.4 (2) |
Nb2—Sr—Nb2iv | 108.41 (10) | Srxiii—Nb2—O3xvi | 63.6 (2) |
Nb2—Sr—O1ii | 141.6 (2) | Srxvii—Nb2—O1 | 125.1 (2) |
Nb2—Sr—O1v | 94.7 (3) | Srxvii—Nb2—O1xvi | 54.9 (2) |
Nb2—Sr—O1ix | 88.48 (15) | Srxvii—Nb2—O2xv | 114.91 (15) |
Nb2viii—Sr—Nb2ii | 110.42 (11) | Srxvii—Nb2—O2v | 65.09 (15) |
Nb2viii—Sr—Nb2iv | 110.98 (11) | Srxvii—Nb2—O3 | 134.46 (19) |
Nb2viii—Sr—O1ii | 96.02 (15) | Srxvii—Nb2—O3xvi | 45.54 (19) |
Nb2viii—Sr—O1v | 35.54 (13) | O1—Nb2—O1xvi | 179.9657 |
Nb2viii—Sr—O1ix | 145.43 (19) | O1—Nb2—O2xv | 90.8 (4) |
Nb2ii—Sr—Nb2iv | 109.0 (4) | O1—Nb2—O2v | 89.2 (4) |
Nb2ii—Sr—O1ii | 34.45 (13) | O1—Nb2—O3 | 89.1 (2) |
Nb2ii—Sr—O1v | 145.45 (14) | O1—Nb2—O3xvi | 90.9 (2) |
Nb2ii—Sr—O1ix | 89.9 (4) | O1xvi—Nb2—O2xv | 89.2 (4) |
Nb2iv—Sr—O1ii | 86.7 (3) | O1xvi—Nb2—O2v | 90.8 (4) |
Nb2iv—Sr—O1v | 87.19 (15) | O1xvi—Nb2—O3 | 90.9 (2) |
Nb2iv—Sr—O1ix | 34.46 (13) | O1xvi—Nb2—O3xvi | 89.1 (2) |
O1ii—Sr—O1v | 121.83 (11) | O2xv—Nb2—O2v | 180.0 |
O1ii—Sr—O1ix | 85.1 (4) | O2xv—Nb2—O3 | 90.6 (2) |
O1v—Sr—O1ix | 117.2 (2) | O2xv—Nb2—O3xvi | 89.4 (2) |
Srxi—Sc1—Sr | 110.1 (4) | O2v—Nb2—O3 | 89.4 (2) |
Srxi—Sc1—Sri | 70.91 (9) | O2v—Nb2—O3xvi | 90.6 (2) |
Srxi—Sc1—Srii | 69.64 (9) | O3—Nb2—O3xvi | 180.0 |
Srxi—Sc1—Srxii | 69.9 (4) | Sri—O1—Srv | 169.5 (4) |
Srxi—Sc1—Srv | 180.0 | Sri—O1—Srxiii | 94.9 (4) |
Srxi—Sc1—Srxiii | 110.36 (9) | Sri—O1—Sc1 | 86.64 (17) |
Srxi—Sc1—Srxiv | 109.09 (9) | Sri—O1—Nb1 | 86.64 (17) |
Srxi—Sc1—O1 | 126.75 (18) | Sri—O1—Sc2 | 90.7 (2) |
Srxi—Sc1—O1xii | 53.25 (18) | Sri—O1—Nb2 | 90.7 (2) |
Srxi—Sc1—O2 | 133.6 (2) | Srv—O1—Srxiii | 95.4 (2) |
Srxi—Sc1—O2xii | 46.4 (2) | Srv—O1—Sc1 | 90.1 (2) |
Srxi—Sc1—O3ii | 63.79 (19) | Srv—O1—Nb1 | 90.1 (2) |
Srxi—Sc1—O3xiii | 116.21 (19) | Srv—O1—Sc2 | 90.1 (2) |
Sr—Sc1—Sri | 71.49 (9) | Srv—O1—Nb2 | 90.1 (2) |
Sr—Sc1—Srii | 70.21 (9) | Srxiii—O1—Sc1 | 97.1 (2) |
Sr—Sc1—Srxii | 180.0 | Srxiii—O1—Nb1 | 97.1 (2) |
Sr—Sc1—Srv | 69.9 (4) | Srxiii—O1—Sc2 | 96.83 (19) |
Sr—Sc1—Srxiii | 109.79 (9) | Srxiii—O1—Nb2 | 96.83 (19) |
Sr—Sc1—Srxiv | 108.51 (9) | Sc1—O1—Sc2 | 166.0 (3) |
Sr—Sc1—O1 | 62.3 (2) | Sc1—O1—Nb2 | 166.0 (3) |
Sr—Sc1—O1xii | 117.7 (2) | Nb1—O1—Sc2 | 166.0 (3) |
Sr—Sc1—O2 | 54.8 (2) | Nb1—O1—Nb2 | 166.0 (3) |
Sr—Sc1—O2xii | 125.2 (2) | Sr—O2—Srv | 95.3 (5) |
Sr—Sc1—O3ii | 46.4 (2) | Sr—O2—Srxiv | 167.5 (5) |
Sr—Sc1—O3xiii | 133.6 (2) | Sr—O2—Sc1 | 89.0 (2) |
Sri—Sc1—Srii | 109.0 (4) | Sr—O2—Nb1 | 89.0 (2) |
Sri—Sc1—Srxii | 108.51 (9) | Sr—O2—Sc2viii | 87.4 (2) |
Sri—Sc1—Srv | 109.09 (9) | Sr—O2—Nb2viii | 87.4 (2) |
Sri—Sc1—Srxiii | 71.0 (4) | Srv—O2—Srxiv | 97.18 (19) |
Sri—Sc1—Srxiv | 180.0 | Srv—O2—Sc1 | 97.5 (2) |
Sri—Sc1—O1 | 56.4 (2) | Srv—O2—Nb1 | 97.5 (2) |
Sri—Sc1—O1xii | 123.6 (2) | Srv—O2—Sc2viii | 101.08 (18) |
Sri—Sc1—O2 | 125.4 (2) | Srv—O2—Nb2viii | 101.08 (18) |
Sri—Sc1—O2xii | 54.6 (2) | Srxiv—O2—Sc1 | 88.6 (2) |
Sri—Sc1—O3ii | 53.5 (2) | Srxiv—O2—Nb1 | 88.6 (2) |
Sri—Sc1—O3xiii | 126.5 (2) | Srxiv—O2—Sc2viii | 91.0 (2) |
Srii—Sc1—Srxii | 109.79 (9) | Srxiv—O2—Nb2viii | 91.0 (2) |
Srii—Sc1—Srv | 110.36 (9) | Sc1—O2—Sc2viii | 161.3 (3) |
Srii—Sc1—Srxiii | 179.972 | Sc1—O2—Nb2viii | 161.3 (3) |
Srii—Sc1—Srxiv | 71.0 (4) | Nb1—O2—Sc2viii | 161.3 (3) |
Srii—Sc1—O1 | 132.48 (18) | Nb1—O2—Nb2viii | 161.3 (3) |
Srii—Sc1—O1xii | 47.52 (18) | Srxv—O3—Sr | 166.6 (2) |
Srii—Sc1—O2 | 64.0 (2) | Srxv—O3—Sri | 99.15 (17) |
Srii—Sc1—O2xii | 116.0 (2) | Srxv—O3—Sc1i | 89.6 (3) |
Srii—Sc1—O3ii | 56.5 (2) | Srxv—O3—Nb1i | 89.6 (3) |
Srii—Sc1—O3xiii | 123.5 (2) | Srxv—O3—Sc2 | 90.1 (3) |
Srxii—Sc1—Srv | 110.1 (4) | Srxv—O3—Nb2 | 90.1 (3) |
Srxii—Sc1—Srxiii | 70.21 (9) | Sr—O3—Sri | 94.21 (17) |
Srxii—Sc1—Srxiv | 71.49 (9) | Sr—O3—Sc1i | 87.9 (3) |
Srxii—Sc1—O1 | 117.7 (2) | Sr—O3—Nb1i | 87.9 (3) |
Srxii—Sc1—O1xii | 62.3 (2) | Sr—O3—Sc2 | 88.3 (3) |
Srxii—Sc1—O2 | 125.2 (2) | Sr—O3—Nb2 | 88.3 (3) |
Srxii—Sc1—O2xii | 54.8 (2) | Sri—O3—Sc1i | 97.6 (3) |
Srxii—Sc1—O3ii | 133.6 (2) | Sri—O3—Nb1i | 97.6 (3) |
Srxii—Sc1—O3xiii | 46.4 (2) | Sri—O3—Sc2 | 100.4 (3) |
Srv—Sc1—Srxiii | 69.64 (9) | Sri—O3—Nb2 | 100.4 (3) |
Srv—Sc1—Srxiv | 70.91 (9) | Sc1i—O3—Sc2 | 161.90 (19) |
Srv—Sc1—O1 | 53.25 (18) | Sc1i—O3—Nb2 | 161.90 (19) |
Srv—Sc1—O1xii | 126.75 (18) | Nb1i—O3—Sc2 | 161.90 (19) |
Srv—Sc1—O2 | 46.4 (2) | Nb1i—O3—Nb2 | 161.90 (19) |
Srv—Sc1—O2xii | 133.6 (2) |
Symmetry codes: (i) −x+1/2, y−1/2, −z+1/2; (ii) −x+1/2, y+1/2, −z+1/2; (iii) −x+3/2, y−1/2, −z+1/2; (iv) −x+3/2, y+1/2, −z+1/2; (v) −x+1, −y+1, −z; (vi) −x+1, −y+1, −z+1; (vii) x+1, y, z; (viii) x, y+1, z; (ix) x+3/2, −y+3/2, z+3/2; (x) x+3/2, −y+5/2, z+3/2; (xi) x−1, y, z; (xii) −x, −y+1, −z; (xiii) x+1/2, −y+3/2, z+1/2; (xiv) x+1/2, −y+5/2, z+1/2; (xv) x, y−1, z; (xvi) −x+1, −y, −z; (xvii) x+3/2, −y+3/2, z+1/2. |
Experimental details
(Ba2YNbO6) | (Ca2AlNbO6) | (Ca2CrTaO6) | (Sr2CrTaO6) | |
Crystal data | ||||
Chemical formula | Ba2NbO6Y | AlCa2NbO6 | Ca2CrO6Ta | CrO6Sr2Ta |
Mr | 552.47 | 296.04 | 409.10 | 504.18 |
Crystal system, space group | Tetragonal, Fm3m | Monoclinic, P21/n | Monoclinic, P21/n | Tetragonal, I4/m |
Temperature (K) | 298 | 298 | 298 | 298 |
a, b, c (Å) | 8.44114 (11), 8.44114 (11), 8.44114 (11) | 5.37706 (9), 5.41557 (9), 7.62550 (13) | 5.42609 (8), 5.49922 (7), 7.71863 (11) | 5.57516 (18), 5.57516, 7.8808 (5) |
α, β, γ (°) | 90, 90, 90 | 90, 89.970 (4), 90 | 90, 90.017 (6), 90 | 90, 90, 90 |
V (Å3) | 601.46 (1) | 222.05 (1) | 230.32 (1) | 244.95 (2) |
Z | 4 | 2 | 2 | 2 |
Radiation type | Neutron, λ = 1.5403 Å | Neutron, λ = 1.5403 Å | Neutron, λ = 1.8857 Å | Neutron, λ = 1.8857 Å |
Specimen shape, size (mm) | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? |
Data collection | ||||
Diffractometer | BT-1 diffractometer | BT-1 diffractometer | HFBR diffractometer | HBFR diffractometer |
Specimen mounting | ? | ? | ? | ? |
Data collection mode | ? | ? | ? | ? |
Scan method | ? | ? | ? | ? |
2θ values (°) | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? |
Refinement | ||||
R factors and goodness of fit | Rp = 0.043, Rwp = 0.052, Rexp = 0.052, R(F2) = 0.03727, χ2 = 1.020 | Rp = 0.040, Rwp = 0.052, Rexp = 0.043, R(F2) = 0.03162, χ2 = 1.488 | Rp = 0.044, Rwp = 0.059, Rexp = 0.046, R(F2) = 0.03021, χ2 = 1.664 | Rp = 0.071, Rwp = 0.093, Rexp = 0.058, R(F2) = 0.02440, χ2 = 2.592 |
No. of data points | ? | ? | ? | ? |
No. of parameters | 29 | 43 | 29 | 27 |
No. of restraints | 0 | 0 | 0 | 12 |
(Sr2GaTaO6) | (Sr2ScNbO6) | |
Crystal data | ||
Chemical formula | GaO6Sr2Ta | NbO6ScSr2 |
Mr | 521.90 | 409.10 |
Crystal system, space group | Tetragonal, I4/m | Monoclinic, P21/n |
Temperature (K) | 298 | 298 |
a, b, c (Å) | 5.57539 (11), 5.57539, 7.8949 (2) | 5.7045 (2), 5.6973 (2), 8.0505 (2) |
α, β, γ (°) | 90, 90, 90 | 90, 90.021 (8), 90 |
V (Å3) | 245.41 (1) | 261.65 (1) |
Z | 2 | 2 |
Radiation type | Neutron, λ = 1.5403 Å | Neutron, λ = 1.5403 Å |
Specimen shape, size (mm) | ?, ? × ? × ? | ?, ? × ? × ? |
Data collection | ||
Diffractometer | BT-1 diffractometer | BT-1 diffractometer |
Specimen mounting | ? | ? |
Data collection mode | ? | ? |
Scan method | ? | ? |
2θ values (°) | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? |
Refinement | ||
R factors and goodness of fit | Rp = 0.046, Rwp = 0.062, Rexp = 0.053, R(F2) = 0.03522, χ2 = 1.392 | Rp = 0.043, Rwp = 0.055, Rexp = 0.043, R(F2) = 0.03600, χ2 = 1.690 |
No. of data points | ? | ? |
No. of parameters | 28 | 42 |
No. of restraints | 12 | 12 |
Computer programs: GSAS.