Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768106053316/lm5005sup1.cif | |
Portable Document Format (PDF) file https://doi.org/10.1107/S0108768106053316/lm5005sup2.pdf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768106053316/lm5005Ca10AsO46F2sup3.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768106053316/lm5005Ca10VO46F2sup4.hkl | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768106053316/lm5005sup5.rtv | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768106053316/lm5005sup6.rtv |
? | β = 89.172 (3)° |
Mr = ? | γ = 120.136 (2)° |
?, P1 | V = 570.46 (4) Å3 |
a = 9.6987 (3) Å | Z = ? |
b = 9.6933 (3) Å | ? radiation, λ = ? Å |
c = 7.0170 (2) Å | × × mm |
α = 90.637 (3)° |
? | β = 89.172 (3)° |
Mr = ? | γ = 120.136 (2)° |
?, P1 | V = 570.46 (4) Å3 |
a = 9.6987 (3) Å | Z = ? |
b = 9.6933 (3) Å | ? radiation, λ = ? Å |
c = 7.0170 (2) Å | × × mm |
α = 90.637 (3)° |
x | y | z | Biso*/Beq | ||
Ca1 | 0.244 (2) | 0.004 (2) | 0.250 (2) | 0.7 (2) | |
Ca2 | 0.001 (2) | 0.245 (2) | 0.261 (2) | 0.7 (2) | |
Ca3 | 0.762 (2) | 0.769 (1) | 0.244 (2) | 0.4 (2) | |
Ca4 | 0.339 (2) | 0.654 (2) | 0.000 (2) | 1.0 (3) | |
Ca5 | 0.336 (2) | 0.677 (2) | 0.497 (2) | 1.5 (3) | |
V1 | 0.396 (2) | 0.373 (2) | 0.257 (2) | 0.6 (2) | |
V2 | 0.633 (2) | 0.026 (2) | 0.248 (2) | 0.9 (2) | |
V3 | 0.970 (2) | 0.602 (2) | 0.240 (2) | 0.7 (2) | |
O1 | 0.310 (1) | 0.486 (1) | 0.267 (2) | 0.9 (2) | |
O2 | 0.510 (1) | 0.827 (1) | 0.249 (2) | 1.2 (2) | |
O3 | 0.176 (2) | 0.689 (2) | 0.230 (2) | 2.0 (3) | |
O4 | 0.604 (2) | 0.474 (1) | 0.270 (2) | 1.4 (2) | |
O5 | 0.527 (1) | 0.129 (1) | 0.224 (1) | 0.7 (2) | |
O6 | 0.870 (2) | 0.404 (2) | 0.271 (2) | 2.0 (3) | |
O7 | 0.342 (1) | 0.256 (2) | 0.064 (2) | 1.2 (2) | |
O8 | 0.765 (2) | 0.074 (1) | 0.071 (2) | 1.5 (2) | |
O9 | 0.901 (2) | 0.647 (1) | 0.049 (2) | 1.7 (2) | |
O10 | 0.662 (2) | 0.758 (2) | 0.555 (2) | 1.3 (2) | |
O11 | 0.266 (2) | 0.903 (2) | 0.550 (2) | 1.4 (2) | |
O12 | 0.069 (1) | 0.308 (1) | 0.575 (2) | 0.7 (2) | |
F | 0.006 (2) | 0.005 (2) | 0.252 (2) | 2.1 (2) |
? | β = 88.869 (3)° |
Mr = ? | γ = 120.371 (3)° |
?, P1 | V = 565.15 (5) Å3 |
a = 9.6841 (5) Å | Z = ? |
b = 9.6906 (5) Å | ? radiation, λ = ? Å |
c = 6.9815 (3) Å | × × mm |
α = 90.623 (3)° |
? | β = 88.869 (3)° |
Mr = ? | γ = 120.371 (3)° |
?, P1 | V = 565.15 (5) Å3 |
a = 9.6841 (5) Å | Z = ? |
b = 9.6906 (5) Å | ? radiation, λ = ? Å |
c = 6.9815 (3) Å | × × mm |
α = 90.623 (3)° |
x | y | z | Biso*/Beq | ||
Ca1 | 0.234 (2) | 0.990 (2) | 0.249 (3) | 0.8 (3) | |
Ca2 | 0.005 (2) | 0.251 (2) | 0.262 (3) | 0.7 (2) | |
Ca3 | 0.770 (2) | 0.767 (2) | 0.245 (2) | 0.7 (3) | |
Ca4 | 0.345 (2) | 0.653 (2) | 0.003 (2) | 0.9 (4) | |
Ca5 | 0.343 (2) | 0.681 (2) | 0.499 (2) | 1.0 (3) | |
As1 | 0.398 (1) | 0.374 (1) | 0.261 (2) | 0.4 (2) | |
As2 | 0.628 (1) | 0.024 (1) | 0.239 (2) | 0.5 (2) | |
As3 | 0.975 (2) | 0.606 (1) | 0.243 (2) | 0.7 (2) | |
O1 | 0.311 (2) | 0.480 (2) | 0.275 (2) | 0.6 (2) | |
O2 | 0.510 (2) | 0.827 (2) | 0.243 (2) | 0.8 (2) | |
O3 | 0.173 (2) | 0.681 (2) | 0.226 (2) | 1.0 (3) | |
O4 | 0.604 (2) | 0.475 (2) | 0.277 (2) | 0.8 (2) | |
O5 | 0.530 (2) | 0.124 (2) | 0.220 (2) | 1.1 (2) | |
O6 | 0.878 (2) | 0.407 (2) | 0.274 (2) | 1.2 (2) | |
O7 | 0.351 (2) | 0.263 (2) | 0.063 (2) | 1.4 (3) | |
O8 | 0.774 (2) | 0.079 (2) | 0.072 (2) | 1.4 (3) | |
O9 | 0.905 (2) | 0.639 (2) | 0.040 (2) | 1.1 (2) | |
O10 | 0.669 (2) | 0.766 (2) | 0.552 (2) | 0.9 (2) | |
O11 | 0.274 (2) | 0.907 (2) | 0.555 (2) | 1.1 (2) | |
O12 | 0.068 (2) | 0.301 (2) | 0.584 (2) | 1.3 (2) | |
F1 | 0.007 (2) | 0.007 (2) | 0.245 (2) | 0.8 (2) |
Experimental details
(Ca10VO46F2) | (Ca10AsO46F2) | |
Crystal data | ||
Chemical formula | ? | ? |
Mr | ? | ? |
Crystal system, space group | ?, P1 | ?, P1 |
Temperature (K) | ? | ? |
a, b, c (Å) | 9.6987 (3), 9.6933 (3), 7.0170 (2) | 9.6841 (5), 9.6906 (5), 6.9815 (3) |
α, β, γ (°) | 90.637 (3), 89.172 (3), 120.136 (2) | 90.623 (3), 88.869 (3), 120.371 (3) |
V (Å3) | 570.46 (4) | 565.15 (5) |
Z | ? | ? |
Radiation type | ?, λ = ? Å | ?, λ = ? Å |
µ (mm−1) | ? | ? |
Crystal size (mm) | × × | × × |
Data collection | ||
Diffractometer | ? | ? |
Absorption correction | ? | ? |
No. of measured, independent and observed (?) reflections | ?, ?, ? | ?, ?, ? |
Rint | ? | ? |
Refinement | ||
R[F2 > 2σ(F2)], wR(F2), S | ?, ?, ? | ?, ?, ? |
No. of reflections | ? | ? |
No. of parameters | ? | ? |
No. of restraints | ? | ? |
Δρmax, Δρmin (e Å−3) | ?, ? | ?, ? |