Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270199015164/br1269sup1.cif | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108270199015164/br1269triclinic-AlPO4sup3.rtv | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108270199015164/br1269monoclinic-AlPO4sup2.rtv |
Triclinic AlPO4 tridymite was prepared by firing non-crystalline AlPO4 (Merck No. 1.01098.1000) at 1273 K for one day and subsequent grinding in an agate mortar. Monoclinic AlPO4 tridymite was prepared by firing at 1223 K for one day in a 0.5 mm quartz glass capillary filled with a powder of the triclinic modification. The diffractogram of this phase was recorded without previous grinding. Rietveld refinements revealed that the transformations were incomplete and both samples consisted of three phases. All samples contained 4 wt% of corundum. The sample used for the refinement of monoclinic AlPO4 tridymite consisted of 88 wt% monoclinic and 8 wt% triclinic tridymite. The sample used for the refinement of triclinic tridymite consisted of 87 wt% triclinic and 9 wt% monoclinic tridymite.
Both crystal structures were refined according to the Rietveld method (Rietveld, 1969) starting with the atomic coordinates of the isotypic silica tridymite phases (monoclinic: Kato & Nukui, 1976; triclinic: Konnert & Appleman, 1978). Lattice parameters, individual scale factors for the three phases and five common peak shape parameters of the pseudo-Voigt function (No. 2), one asymmetry parameter and one parameter for the zero-point correction were used to describe the powder patterns. The high background at low 2θ caused by the position-sensitive detector was removed by the fixed background subtraction feature of the GSAS program package (Larson & von Dreele, 1994) and the remainder was fitted with six parameters using a power series function (No. 6).
Soft constraints were set on the interatomic distances so that the sizes of the tetrahedra remained close to the average values of AlPO4 quartz: Al—O = 1.733 (1), O—O = 2.833 (2), P—O = 1.523 (1), O—O = 2.488 (2) and Al—P = 3.112 (5) Å (Muraoka & Kihara, 1997). Monoclinic AlPO4 tridymite (space group Pc) contains 144 atoms and triclinic tridymite (space group F1) 240 atoms in the asymmetric unit. The x and z, and the x, y and z positional parameters of the first Al atom (Al1) were fixed in order to define the origin in the space groups Pc and F1, respectively. At the final stages of the refinements, all profile, scale, background, lattice and positional parameters of the main constituent phase were varied simultaneously together with a single overall displacement parameter. Corrections for absorption and extinction were found to be unnecessary. Preferred orientation was not observed. Apart from the zero-point correction, no account has been taken of systematic effects on the lattice parameters.
For both compounds, data collection: DIFFRAC-AT V3.0); cell refinement: GSAS (Larson & von Dreele, 1994); data reduction: GSAS; program(s) used to solve structure: GSAS; program(s) used to refine structure: GSAS; molecular graphics: WATOMS 3.0 (E. Dowty, 1994); software used to prepare material for publication: WINWORD 6.0.
AlPO4 | Z = 160 |
Mr = 121.95 | F(000) = 9600 |
Triclinic, F1 | Dx = 2.259 (1) Mg m−3 |
a = 10.0132 (4) Å | Cu Kα1 radiation, λ = 1.540562 Å |
b = 17.3635 (6) Å | µ = 8.16 mm−1 |
c = 82.496 (3) Å | T = 295 K |
α = 90.006 (8)° | Particle morphology: plate-like |
β = 90.026 (4)° | white powder |
γ = 89.983 (5)° | cylinder, 10 × 0.5 mm |
V = 14343.2 (9) Å3 | Specimen preparation: Prepared at 1273 K |
Siemens D5000 diffractometer | Data collection mode: transmission |
Radiation source: sealed X-ray tube | Scan method: step |
Primary Ge(111) monochromator | 2θmin = 10°, 2θmax = 90°, 2θstep = 0.008° |
Specimen mounting: 0.5 mm glass capillary |
Refinement on Inet | Profile function: pseudo-Voigt |
Least-squares matrix: full with fixed elements per cycle | 745 parameters |
Rp = 0.016 | 960 constraints |
Rwp = 0.022 | 1/[Y(obs)]**1/2 |
Rexp = 0.012 | (Δ/σ)max = 0.01 |
χ2 = 4.666 | Background function: power series in Q**2n/n! and n!/Q**2n |
10294 data points | Preferred orientation correction: none |
Excluded region(s): none |
AlPO4 | γ = 89.983 (5)° |
Mr = 121.95 | V = 14343.2 (9) Å3 |
Triclinic, F1 | Z = 160 |
a = 10.0132 (4) Å | Cu Kα1 radiation, λ = 1.540562 Å |
b = 17.3635 (6) Å | µ = 8.16 mm−1 |
c = 82.496 (3) Å | T = 295 K |
α = 90.006 (8)° | cylinder, 10 × 0.5 mm |
β = 90.026 (4)° |
Siemens D5000 diffractometer | Scan method: step |
Specimen mounting: 0.5 mm glass capillary | 2θmin = 10°, 2θmax = 90°, 2θstep = 0.008° |
Data collection mode: transmission |
x | y | z | Uiso*/Ueq | ||
Al1 | 0.06049 (1) | 0.03633 (1) | 0.03414 (1) | 0.0232 (4)* | |
Al2 | 0.5757 (15) | 0.0172 (11) | 0.03520 (19) | 0.0232 (4)* | |
Al3 | 0.2997 (16) | 0.2692 (8) | 0.03020 (16) | 0.0232 (4)* | |
Al4 | 0.7675 (18) | 0.2910 (7) | 0.02901 (18) | 0.0232 (4)* | |
Al5 | 0.0315 (18) | 0.1982 (10) | 0.07922 (17) | 0.0232 (4)* | |
Al6 | 0.5327 (17) | 0.1982 (11) | 0.08159 (18) | 0.0232 (4)* | |
Al7 | 0.3033 (19) | 0.4363 (11) | 0.08490 (16) | 0.0232 (4)* | |
Al8 | 0.807 (2) | 0.4374 (11) | 0.08388 (17) | 0.0232 (4)* | |
Al9 | 0.1286 (19) | 0.0435 (11) | 0.1293 (2) | 0.0232 (4)* | |
Al10 | 0.6316 (18) | 0.0425 (12) | 0.13086 (18) | 0.0232 (4)* | |
Al11 | 0.302 (2) | 0.2784 (13) | 0.13453 (18) | 0.0232 (4)* | |
Al12 | 0.8076 (19) | 0.2847 (13) | 0.13470 (18) | 0.0232 (4)* | |
Al13 | 0.030 (2) | 0.2075 (12) | 0.18569 (19) | 0.0232 (4)* | |
Al14 | 0.545 (2) | 0.1737 (11) | 0.18511 (18) | 0.0232 (4)* | |
Al15 | 0.334 (2) | 0.4367 (10) | 0.1783 (2) | 0.0232 (4)* | |
Al16 | 0.800 (2) | 0.4590 (12) | 0.17974 (18) | 0.0232 (4)* | |
Al17 | 0.125 (2) | 0.0270 (12) | 0.2322 (2) | 0.0232 (4)* | |
Al18 | 0.627 (2) | 0.0240 (12) | 0.2326 (2) | 0.0232 (4)* | |
Al19 | 0.289 (2) | 0.2938 (11) | 0.23313 (19) | 0.0232 (4)* | |
Al20 | 0.784 (2) | 0.2886 (11) | 0.2331 (2) | 0.0232 (4)* | |
Al21 | −0.016 (2) | 0.1929 (11) | 0.2780 (2) | 0.0232 (4)* | |
Al22 | 0.479 (2) | 0.1909 (11) | 0.27885 (19) | 0.0232 (4)* | |
Al23 | 0.302 (2) | 0.4464 (13) | 0.28590 (18) | 0.0232 (4)* | |
Al24 | 0.810 (2) | 0.4431 (12) | 0.2849 (2) | 0.0232 (4)* | |
Al25 | 0.070 (2) | 0.0357 (12) | 0.3339 (2) | 0.0232 (4)* | |
Al26 | 0.595 (2) | 0.0239 (13) | 0.33441 (18) | 0.0232 (4)* | |
Al27 | 0.2997 (19) | 0.2516 (11) | 0.3308 (2) | 0.0232 (4)* | |
Al28 | 0.777 (2) | 0.2812 (12) | 0.3302 (2) | 0.0232 (4)* | |
Al29 | 0.0424 (19) | 0.2030 (13) | 0.38425 (18) | 0.0232 (4)* | |
Al30 | 0.546 (2) | 0.1977 (13) | 0.38475 (19) | 0.0232 (4)* | |
Al31 | 0.3750 (18) | 0.4405 (12) | 0.3798 (2) | 0.0232 (4)* | |
Al32 | 0.8739 (19) | 0.4441 (12) | 0.37885 (18) | 0.0232 (4)* | |
Al33 | 0.076 (2) | 0.0448 (11) | 0.42886 (15) | 0.0232 (4)* | |
Al34 | 0.5456 (19) | 0.0167 (12) | 0.4309 (2) | 0.0232 (4)* | |
Al35 | 0.296 (2) | 0.3053 (11) | 0.43474 (17) | 0.0232 (4)* | |
Al36 | 0.7721 (19) | 0.2763 (13) | 0.43386 (17) | 0.0232 (4)* | |
Al37 | 0.0122 (19) | 0.1853 (12) | 0.48152 (17) | 0.0232 (4)* | |
Al38 | 0.5269 (19) | 0.1965 (12) | 0.48214 (16) | 0.0232 (4)* | |
Al39 | 0.3650 (17) | 0.4484 (12) | 0.48345 (17) | 0.0232 (4)* | |
Al40 | 0.8579 (17) | 0.4527 (12) | 0.48264 (17) | 0.0232 (4)* | |
P1 | 0.0202 (15) | 0.1969 (5) | 0.02014 (17) | 0.0232 (4)* | |
P2 | 0.5389 (18) | 0.1795 (10) | 0.01865 (17) | 0.0232 (4)* | |
P3 | 0.3268 (10) | 0.4356 (7) | 0.01971 (15) | 0.0232 (4)* | |
P4 | 0.8122 (11) | 0.4635 (9) | 0.02071 (17) | 0.0232 (4)* | |
P5 | 0.0537 (19) | 0.0241 (10) | 0.07248 (9) | 0.0232 (4)* | |
P6 | 0.554 (2) | 0.0284 (11) | 0.0727 (2) | 0.0232 (4)* | |
P7 | 0.2840 (17) | 0.2781 (11) | 0.06730 (15) | 0.0232 (4)* | |
P8 | 0.7766 (18) | 0.2748 (11) | 0.06700 (17) | 0.0232 (4)* | |
P9 | 0.053 (2) | 0.2092 (13) | 0.11674 (17) | 0.0232 (4)* | |
P10 | 0.555 (2) | 0.2089 (13) | 0.11910 (17) | 0.0232 (4)* | |
P11 | 0.3796 (19) | 0.4451 (11) | 0.12281 (17) | 0.0232 (4)* | |
P12 | 0.8810 (18) | 0.4490 (11) | 0.12156 (19) | 0.0232 (4)* | |
P13 | 0.058 (2) | 0.0523 (11) | 0.1671 (2) | 0.0232 (4)* | |
P14 | 0.572 (2) | 0.0188 (12) | 0.16748 (18) | 0.0232 (4)* | |
P15 | 0.3037 (19) | 0.2616 (11) | 0.1716 (2) | 0.0232 (4)* | |
P16 | 0.777 (2) | 0.2862 (11) | 0.17296 (19) | 0.0232 (4)* | |
P17 | 0.037 (2) | 0.1982 (11) | 0.2237 (2) | 0.0232 (4)* | |
P18 | 0.530 (2) | 0.1936 (11) | 0.22307 (19) | 0.0232 (4)* | |
P19 | 0.375 (2) | 0.4539 (12) | 0.21658 (19) | 0.0232 (4)* | |
P20 | 0.875 (2) | 0.4505 (12) | 0.21783 (17) | 0.0232 (4)* | |
P21 | 0.058 (2) | 0.0190 (12) | 0.2692 (2) | 0.0232 (4)* | |
P22 | 0.560 (2) | 0.0203 (12) | 0.26936 (19) | 0.0232 (4)* | |
P23 | 0.233 (2) | 0.2883 (11) | 0.27014 (19) | 0.0232 (4)* | |
P24 | 0.733 (2) | 0.2842 (11) | 0.2703 (2) | 0.0232 (4)* | |
P25 | 0.024 (2) | 0.1908 (12) | 0.31706 (19) | 0.0232 (4)* | |
P26 | 0.549 (2) | 0.1759 (12) | 0.31664 (17) | 0.0232 (4)* | |
P27 | 0.349 (2) | 0.4289 (11) | 0.3232 (2) | 0.0232 (4)* | |
P28 | 0.826 (2) | 0.4564 (13) | 0.3227 (2) | 0.0232 (4)* | |
P29 | 0.1209 (19) | 0.0377 (12) | 0.3718 (2) | 0.0232 (4)* | |
P30 | 0.6275 (19) | 0.0375 (12) | 0.37072 (19) | 0.0232 (4)* | |
P31 | 0.2964 (19) | 0.2727 (13) | 0.36849 (19) | 0.0232 (4)* | |
P32 | 0.790 (2) | 0.2757 (13) | 0.36780 (19) | 0.0232 (4)* | |
P33 | 0.0503 (18) | 0.2206 (12) | 0.42176 (18) | 0.0232 (4)* | |
P34 | 0.5205 (19) | 0.1906 (11) | 0.4229 (2) | 0.0232 (4)* | |
P35 | 0.322 (2) | 0.4603 (12) | 0.41716 (17) | 0.0232 (4)* | |
P36 | 0.805 (2) | 0.4321 (12) | 0.41686 (17) | 0.0232 (4)* | |
P37 | 0.1037 (19) | 0.0196 (12) | 0.46720 (14) | 0.0232 (4)* | |
P38 | 0.6151 (16) | 0.0302 (12) | 0.46913 (19) | 0.0232 (4)* | |
P39 | 0.2685 (18) | 0.2842 (12) | 0.47221 (17) | 0.0232 (4)* | |
P40 | 0.775 (2) | 0.2855 (12) | 0.47118 (17) | 0.0232 (4)* | |
O1 | 0.0931 (17) | 0.0291 (10) | 0.05470 (6) | 0.0232 (4)* | |
O2 | 0.596 (2) | 0.0446 (13) | 0.0553 (2) | 0.0232 (4)* | |
O3 | 0.260 (2) | 0.2995 (13) | 0.04965 (15) | 0.0232 (4)* | |
O4 | 0.731 (2) | 0.2853 (14) | 0.04953 (17) | 0.0232 (4)* | |
O5 | 0.018 (2) | 0.2280 (12) | 0.09919 (17) | 0.0232 (4)* | |
O6 | 0.516 (2) | 0.2264 (13) | 0.10163 (17) | 0.0232 (4)* | |
O7 | 0.340 (2) | 0.4290 (12) | 0.10535 (17) | 0.0232 (4)* | |
O8 | 0.851 (2) | 0.4270 (13) | 0.10408 (19) | 0.0232 (4)* | |
O9 | 0.102 (2) | 0.0641 (12) | 0.1496 (2) | 0.0232 (4)* | |
O10 | 0.594 (2) | 0.0576 (13) | 0.15115 (18) | 0.0232 (4)* | |
O11 | 0.251 (2) | 0.2623 (13) | 0.1543 (2) | 0.0232 (4)* | |
O12 | 0.783 (2) | 0.2649 (12) | 0.15510 (19) | 0.0232 (4)* | |
O13 | 0.007 (2) | 0.1832 (13) | 0.20588 (19) | 0.0232 (4)* | |
O14 | 0.497 (2) | 0.1809 (13) | 0.20525 (19) | 0.0232 (4)* | |
O15 | 0.340 (3) | 0.4599 (13) | 0.19867 (19) | 0.0232 (4)* | |
O16 | 0.852 (2) | 0.4598 (13) | 0.19973 (18) | 0.0232 (4)* | |
O17 | 0.100 (2) | −0.0031 (12) | 0.2520 (2) | 0.0232 (4)* | |
O18 | 0.620 (2) | −0.0008 (12) | 0.2530 (2) | 0.0232 (4)* | |
O19 | 0.269 (2) | 0.3188 (11) | 0.25337 (19) | 0.0232 (4)* | |
O20 | 0.756 (2) | 0.3141 (12) | 0.25315 (19) | 0.0232 (4)* | |
O21 | −0.002 (2) | 0.1900 (14) | 0.2989 (2) | 0.0232 (4)* | |
O22 | 0.489 (2) | 0.1803 (13) | 0.29970 (19) | 0.0232 (4)* | |
O23 | 0.352 (2) | 0.4589 (13) | 0.30589 (19) | 0.0232 (4)* | |
O24 | 0.861 (2) | 0.4578 (14) | 0.3047 (2) | 0.0232 (4)* | |
O25 | 0.082 (3) | 0.0566 (13) | 0.3544 (2) | 0.0232 (4)* | |
O26 | 0.599 (2) | 0.0657 (13) | 0.35351 (19) | 0.0232 (4)* | |
O27 | 0.254 (2) | 0.2579 (14) | 0.3510 (2) | 0.0232 (4)* | |
O28 | 0.746 (2) | 0.2594 (13) | 0.3504 (2) | 0.0232 (4)* | |
O29 | −0.001 (2) | 0.2172 (14) | 0.40441 (18) | 0.0232 (4)* | |
O30 | 0.509 (2) | 0.2125 (13) | 0.4051 (2) | 0.0232 (4)* | |
O31 | 0.338 (2) | 0.4274 (13) | 0.40020 (19) | 0.0232 (4)* | |
O32 | 0.856 (3) | 0.4310 (13) | 0.39953 (18) | 0.0232 (4)* | |
O33 | 0.074 (2) | 0.0186 (14) | 0.44910 (15) | 0.0232 (4)* | |
O34 | 0.592 (2) | 0.0169 (13) | 0.4511 (2) | 0.0232 (4)* | |
O35 | 0.242 (2) | 0.3071 (13) | 0.45470 (18) | 0.0232 (4)* | |
O36 | 0.739 (2) | 0.3046 (14) | 0.45366 (18) | 0.0232 (4)* | |
O37 | −0.026 (2) | 0.1780 (13) | 0.50199 (16) | 0.0232 (4)* | |
O38 | 0.494 (2) | 0.1783 (13) | 0.50240 (16) | 0.0232 (4)* | |
O39 | 0.3710 (18) | 0.4734 (12) | 0.50382 (17) | 0.0232 (4)* | |
O40 | 0.819 (2) | 0.4708 (11) | 0.50283 (16) | 0.0232 (4)* | |
O41 | −0.0490 (15) | −0.0358 (7) | 0.0284 (2) | 0.0232 (4)* | |
O42 | 0.2087 (11) | 0.0266 (8) | 0.0235 (2) | 0.0232 (4)* | |
O43 | 0.4236 (13) | −0.0295 (14) | 0.0332 (2) | 0.0232 (4)* | |
O44 | 0.7037 (15) | −0.0443 (14) | 0.0296 (3) | 0.0232 (4)* | |
O45 | −0.0100 (13) | 0.1257 (5) | 0.0303 (2) | 0.0232 (4)* | |
O46 | 0.580 (3) | 0.0979 (11) | 0.0230 (2) | 0.0232 (4)* | |
O47 | −0.069 (2) | 0.2630 (6) | 0.0256 (3) | 0.0232 (4)* | |
O48 | 0.1663 (17) | 0.2186 (9) | 0.0222 (3) | 0.0232 (4)* | |
O49 | 0.439 (2) | 0.2097 (14) | 0.03101 (17) | 0.0232 (4)* | |
O50 | 0.661 (2) | 0.2311 (12) | 0.0183 (2) | 0.0232 (4)* | |
O51 | 0.335 (2) | 0.3481 (7) | 0.01806 (18) | 0.0232 (4)* | |
O52 | 0.7463 (19) | 0.3850 (8) | 0.0223 (3) | 0.0232 (4)* | |
O53 | −0.054 (2) | −0.0371 (11) | 0.0744 (3) | 0.0232 (4)* | |
O54 | 0.177 (2) | 0.0033 (14) | 0.08230 (14) | 0.0232 (4)* | |
O55 | 0.445 (3) | −0.0331 (12) | 0.0729 (3) | 0.0232 (4)* | |
O56 | 0.676 (2) | 0.0025 (15) | 0.0822 (3) | 0.0232 (4)* | |
O57 | −0.005 (2) | 0.1007 (10) | 0.0780 (2) | 0.0232 (4)* | |
O58 | 0.494 (2) | 0.1012 (11) | 0.0800 (3) | 0.0232 (4)* | |
O59 | −0.0770 (18) | 0.2512 (14) | 0.0673 (2) | 0.0232 (4)* | |
O60 | 0.1929 (18) | 0.2118 (12) | 0.0722 (3) | 0.0232 (4)* | |
O61 | 0.4281 (18) | 0.2527 (14) | 0.0694 (2) | 0.0232 (4)* | |
O62 | 0.6957 (18) | 0.2113 (13) | 0.0751 (3) | 0.0232 (4)* | |
O63 | 0.252 (2) | 0.3467 (13) | 0.0780 (2) | 0.0232 (4)* | |
O64 | 0.755 (2) | 0.3489 (13) | 0.0764 (3) | 0.0232 (4)* | |
O65 | 0.0262 (18) | −0.0322 (13) | 0.1235 (3) | 0.0232 (4)* | |
O66 | 0.2938 (19) | 0.0170 (13) | 0.1265 (3) | 0.0232 (4)* | |
O67 | 0.5273 (18) | −0.0282 (14) | 0.1231 (3) | 0.0232 (4)* | |
O68 | 0.7958 (18) | 0.0116 (14) | 0.1293 (2) | 0.0232 (4)* | |
O69 | 0.093 (3) | 0.1248 (13) | 0.1179 (2) | 0.0232 (4)* | |
O70 | 0.611 (3) | 0.1275 (14) | 0.1202 (2) | 0.0232 (4)* | |
O71 | −0.066 (3) | 0.2254 (17) | 0.1275 (2) | 0.0232 (4)* | |
O72 | 0.170 (3) | 0.2607 (17) | 0.1216 (3) | 0.0232 (4)* | |
O73 | 0.433 (3) | 0.2167 (16) | 0.1300 (2) | 0.0232 (4)* | |
O74 | 0.662 (2) | 0.2669 (16) | 0.1241 (3) | 0.0232 (4)* | |
O75 | 0.355 (3) | 0.3731 (13) | 0.1329 (2) | 0.0232 (4)* | |
O76 | 0.852 (3) | 0.3805 (13) | 0.1325 (2) | 0.0232 (4)* | |
O77 | −0.047 (3) | −0.0108 (15) | 0.1679 (3) | 0.0232 (4)* | |
O78 | 0.179 (3) | 0.0295 (12) | 0.1773 (3) | 0.0232 (4)* | |
O79 | 0.435 (2) | −0.0196 (18) | 0.1675 (2) | 0.0232 (4)* | |
O80 | 0.678 (3) | −0.0427 (12) | 0.1703 (3) | 0.0232 (4)* | |
O81 | 0.002 (3) | 0.1276 (14) | 0.1736 (3) | 0.0232 (4)* | |
O82 | 0.584 (3) | 0.0784 (12) | 0.18091 (19) | 0.0232 (4)* | |
O83 | −0.085 (2) | 0.2784 (12) | 0.1805 (3) | 0.0232 (4)* | |
O84 | 0.190 (2) | 0.2424 (19) | 0.1832 (2) | 0.0232 (4)* | |
O85 | 0.412 (3) | 0.2000 (12) | 0.1728 (2) | 0.0232 (4)* | |
O86 | 0.680 (3) | 0.2332 (15) | 0.1816 (2) | 0.0232 (4)* | |
O87 | 0.365 (2) | 0.3391 (11) | 0.1758 (3) | 0.0232 (4)* | |
O88 | 0.734 (2) | 0.3700 (12) | 0.1747 (3) | 0.0232 (4)* | |
O89 | 0.021 (2) | −0.0241 (16) | 0.2193 (3) | 0.0232 (4)* | |
O90 | 0.290 (2) | 0.0088 (14) | 0.2269 (2) | 0.0232 (4)* | |
O91 | 0.522 (2) | −0.0353 (16) | 0.2216 (3) | 0.0232 (4)* | |
O92 | 0.789 (2) | 0.0114 (14) | 0.2259 (2) | 0.0232 (4)* | |
O93 | 0.094 (3) | 0.1249 (13) | 0.2310 (3) | 0.0232 (4)* | |
O94 | 0.580 (3) | 0.1192 (13) | 0.2305 (3) | 0.0232 (4)* | |
O95 | −0.093 (2) | 0.2185 (13) | 0.2323 (3) | 0.0232 (4)* | |
O96 | 0.137 (2) | 0.2638 (13) | 0.2253 (3) | 0.0232 (4)* | |
O97 | 0.404 (2) | 0.2192 (13) | 0.2319 (2) | 0.0232 (4)* | |
O98 | 0.638 (2) | 0.2550 (15) | 0.2246 (3) | 0.0232 (4)* | |
O99 | 0.349 (3) | 0.3726 (13) | 0.2225 (2) | 0.0232 (4)* | |
O100 | 0.837 (3) | 0.3691 (13) | 0.2226 (2) | 0.0232 (4)* | |
O101 | −0.069 (3) | −0.0262 (18) | 0.2732 (3) | 0.0232 (4)* | |
O102 | 0.169 (3) | −0.0018 (16) | 0.2810 (3) | 0.0232 (4)* | |
O103 | 0.437 (3) | −0.0300 (18) | 0.2719 (3) | 0.0232 (4)* | |
O104 | 0.663 (3) | 0.0039 (16) | 0.2824 (2) | 0.0232 (4)* | |
O105 | 0.031 (3) | 0.1050 (13) | 0.2699 (3) | 0.0232 (4)* | |
O106 | 0.521 (3) | 0.1048 (13) | 0.2695 (3) | 0.0232 (4)* | |
O107 | −0.180 (2) | 0.2130 (12) | 0.2729 (3) | 0.0232 (4)* | |
O108 | 0.087 (2) | 0.2655 (14) | 0.2706 (3) | 0.0232 (4)* | |
O109 | 0.318 (2) | 0.2171 (13) | 0.2738 (3) | 0.0232 (4)* | |
O110 | 0.588 (2) | 0.2629 (14) | 0.2726 (3) | 0.0232 (4)* | |
O111 | 0.262 (3) | 0.3505 (13) | 0.2827 (2) | 0.0232 (4)* | |
O112 | 0.773 (3) | 0.3463 (12) | 0.2824 (2) | 0.0232 (4)* | |
O113 | −0.021 (3) | −0.0484 (13) | 0.3315 (2) | 0.0232 (4)* | |
O114 | 0.229 (3) | 0.0223 (13) | 0.3261 (3) | 0.0232 (4)* | |
O115 | 0.452 (3) | −0.0310 (18) | 0.3326 (2) | 0.0232 (4)* | |
O116 | 0.733 (3) | −0.0360 (14) | 0.3324 (3) | 0.0232 (4)* | |
O117 | −0.006 (2) | 0.1115 (13) | 0.3240 (3) | 0.0232 (4)* | |
O118 | 0.600 (3) | 0.0946 (15) | 0.3197 (2) | 0.0232 (4)* | |
O119 | −0.064 (2) | 0.2509 (14) | 0.3251 (3) | 0.0232 (4)* | |
O120 | 0.170 (2) | 0.2107 (15) | 0.3198 (2) | 0.0232 (4)* | |
O121 | 0.441 (2) | 0.1939 (13) | 0.3291 (2) | 0.0232 (4)* | |
O122 | 0.662 (3) | 0.2339 (18) | 0.3181 (2) | 0.0232 (4)* | |
O123 | 0.336 (3) | 0.3418 (11) | 0.3231 (3) | 0.0232 (4)* | |
O124 | 0.763 (2) | 0.3797 (13) | 0.3272 (3) | 0.0232 (4)* | |
O125 | 0.0400 (18) | −0.0309 (14) | 0.3778 (3) | 0.0232 (4)* | |
O126 | 0.2686 (18) | 0.0177 (14) | 0.3725 (3) | 0.0232 (4)* | |
O127 | 0.5375 (19) | −0.0307 (14) | 0.3746 (3) | 0.0232 (4)* | |
O128 | 0.7725 (18) | 0.0119 (14) | 0.3720 (3) | 0.0232 (4)* | |
O129 | 0.092 (3) | 0.1078 (14) | 0.3822 (2) | 0.0232 (4)* | |
O130 | 0.599 (3) | 0.1034 (14) | 0.3824 (2) | 0.0232 (4)* | |
O131 | −0.094 (2) | 0.2228 (17) | 0.3721 (2) | 0.0232 (4)* | |
O132 | 0.175 (2) | 0.2633 (17) | 0.3794 (3) | 0.0232 (4)* | |
O133 | 0.405 (2) | 0.2152 (16) | 0.3732 (3) | 0.0232 (4)* | |
O134 | 0.673 (2) | 0.2604 (17) | 0.3791 (3) | 0.0232 (4)* | |
O135 | 0.350 (3) | 0.3545 (13) | 0.3697 (2) | 0.0232 (4)* | |
O136 | 0.833 (3) | 0.3594 (13) | 0.3689 (2) | 0.0232 (4)* | |
O137 | −0.077 (2) | 0.0244 (12) | 0.4199 (2) | 0.0232 (4)* | |
O138 | 0.200 (3) | −0.0053 (17) | 0.4188 (2) | 0.0232 (4)* | |
O139 | 0.422 (3) | −0.0520 (13) | 0.4282 (2) | 0.0232 (4)* | |
O140 | 0.682 (2) | −0.0071 (19) | 0.4190 (2) | 0.0232 (4)* | |
O141 | 0.105 (3) | 0.1430 (12) | 0.4271 (3) | 0.0232 (4)* | |
O142 | 0.485 (2) | 0.1061 (12) | 0.4253 (3) | 0.0232 (4)* | |
O143 | −0.0638 (19) | 0.245 (2) | 0.4328 (2) | 0.0232 (4)* | |
O144 | 0.163 (2) | 0.2794 (12) | 0.4224 (2) | 0.0232 (4)* | |
O145 | 0.426 (2) | 0.2406 (16) | 0.4328 (2) | 0.0232 (4)* | |
O146 | 0.664 (2) | 0.2025 (12) | 0.4286 (3) | 0.0232 (4)* | |
O147 | 0.348 (3) | 0.3973 (13) | 0.4296 (2) | 0.0232 (4)* | |
O148 | 0.746 (3) | 0.3537 (15) | 0.4210 (2) | 0.0232 (4)* | |
O149 | 0.0240 (19) | −0.0448 (13) | 0.47528 (19) | 0.0232 (4)* | |
O150 | 0.2517 (19) | 0.0053 (16) | 0.4703 (2) | 0.0232 (4)* | |
O151 | 0.5219 (18) | −0.0206 (15) | 0.4790 (3) | 0.0232 (4)* | |
O152 | 0.7591 (17) | 0.0108 (16) | 0.4733 (3) | 0.0232 (4)* | |
O153 | 0.062 (3) | 0.0966 (13) | 0.4743 (3) | 0.0232 (4)* | |
O154 | 0.587 (2) | 0.1141 (13) | 0.4730 (3) | 0.0232 (4)* | |
O155 | −0.130 (2) | 0.2172 (13) | 0.4714 (2) | 0.0232 (4)* | |
O156 | 0.141 (2) | 0.2509 (15) | 0.4793 (2) | 0.0232 (4)* | |
O157 | 0.380 (2) | 0.2250 (15) | 0.4727 (2) | 0.0232 (4)* | |
O158 | 0.647 (2) | 0.2678 (13) | 0.4805 (3) | 0.0232 (4)* | |
O159 | 0.308 (3) | 0.3547 (13) | 0.4819 (2) | 0.0232 (4)* | |
O160 | 0.842 (3) | 0.3551 (13) | 0.4788 (2) | 0.0232 (4)* |
Al1—O1 | 1.731 (4) | P1—O38iv | 1.521 (4) |
Al1—O41 | 1.731 (4) | P1—O45 | 1.524 (4) |
Al1—O42 | 1.734 (4) | P1—O47 | 1.520 (4) |
Al1—O45 | 1.734 (4) | P1—O48 | 1.519 (4) |
Al2—O2 | 1.733 (4) | P2—O37v | 1.522 (4) |
Al2—O43 | 1.734 (4) | P2—O46 | 1.519 (4) |
Al2—O44 | 1.732 (4) | P2—O49 | 1.522 (4) |
Al2—O46 | 1.727 (4) | P2—O50 | 1.519 (4) |
Al3—O3 | 1.735 (4) | P3—O40iv | 1.523 (4) |
Al3—O48 | 1.730 (4) | P3—O41vi | 1.518 (4) |
Al3—O49 | 1.737 (4) | P3—O44iii | 1.518 (4) |
Al3—O51 | 1.732 (4) | P3—O51 | 1.528 (4) |
Al4—O4 | 1.734 (4) | P4—O39vii | 1.523 (4) |
Al4—O47i | 1.734 (4) | P4—O42ii | 1.525 (4) |
Al4—O50 | 1.732 (4) | P4—O43ii | 1.521 (4) |
Al4—O52 | 1.736 (4) | P4—O52 | 1.520 (4) |
Al5—O5 | 1.732 (4) | P5—O1 | 1.522 (4) |
Al5—O57 | 1.734 (4) | P5—O53 | 1.524 (4) |
Al5—O59 | 1.733 (4) | P5—O54 | 1.522 (4) |
Al5—O60 | 1.733 (4) | P5—O57 | 1.522 (4) |
Al6—O6 | 1.732 (4) | P6—O2 | 1.524 (4) |
Al6—O58 | 1.733 (4) | P6—O55 | 1.524 (4) |
Al6—O61 | 1.731 (4) | P6—O56 | 1.519 (4) |
Al6—O62 | 1.733 (4) | P6—O58 | 1.523 (4) |
Al7—O7 | 1.731 (4) | P7—O3 | 1.522 (4) |
Al7—O53ii | 1.732 (4) | P7—O60 | 1.524 (4) |
Al7—O56iii | 1.733 (4) | P7—O61 | 1.519 (4) |
Al7—O63 | 1.733 (4) | P7—O63 | 1.518 (4) |
Al8—O8 | 1.733 (4) | P8—O4 | 1.522 (4) |
Al8—O54ii | 1.734 (4) | P8—O59i | 1.522 (4) |
Al8—O55ii | 1.736 (4) | P8—O62 | 1.524 (4) |
Al8—O64 | 1.734 (4) | P8—O64 | 1.518 (4) |
Al9—O9 | 1.732 (4) | P9—O5 | 1.527 (4) |
Al9—O65 | 1.736 (4) | P9—O69 | 1.522 (4) |
Al9—O66 | 1.733 (4) | P9—O71 | 1.517 (4) |
Al9—O69 | 1.734 (4) | P9—O72 | 1.524 (4) |
Al10—O10 | 1.736 (4) | P10—O6 | 1.525 (4) |
Al10—O67 | 1.735 (4) | P10—O70 | 1.521 (4) |
Al10—O68 | 1.734 (4) | P10—O73 | 1.522 (4) |
Al10—O70 | 1.731 (4) | P10—O74 | 1.523 (4) |
Al11—O11 | 1.737 (4) | P11—O7 | 1.519 (4) |
Al11—O72 | 1.729 (4) | P11—O65ii | 1.522 (4) |
Al11—O73 | 1.736 (4) | P11—O68iii | 1.525 (4) |
Al11—O75 | 1.734 (4) | P11—O75 | 1.519 (4) |
Al12—O12 | 1.735 (4) | P12—O8 | 1.522 (4) |
Al12—O71i | 1.734 (4) | P12—O66ii | 1.523 (4) |
Al12—O74 | 1.731 (4) | P12—O67ii | 1.523 (4) |
Al12—O76 | 1.733 (4) | P12—O76 | 1.522 (4) |
Al13—O13 | 1.733 (4) | P13—O9 | 1.519 (4) |
Al13—O81 | 1.731 (4) | P13—O77 | 1.518 (4) |
Al13—O83 | 1.736 (4) | P13—O78 | 1.522 (4) |
Al13—O84 | 1.731 (4) | P13—O81 | 1.521 (4) |
Al14—O14 | 1.733 (4) | P14—O10 | 1.523 (4) |
Al14—O82 | 1.735 (4) | P14—O79 | 1.522 (4) |
Al14—O85 | 1.733 (4) | P14—O80 | 1.524 (4) |
Al14—O86 | 1.728 (4) | P14—O82 | 1.521 (4) |
Al15—O15 | 1.731 (4) | P15—O11 | 1.524 (4) |
Al15—O77ii | 1.732 (4) | P15—O84 | 1.518 (4) |
Al15—O80iii | 1.732 (4) | P15—O85 | 1.524 (4) |
Al15—O87 | 1.735 (4) | P15—O87 | 1.519 (4) |
Al16—O16 | 1.730 (4) | P16—O12 | 1.521 (4) |
Al16—O78ii | 1.735 (4) | P16—O83i | 1.524 (4) |
Al16—O79ii | 1.733 (4) | P16—O86 | 1.518 (4) |
Al16—O88 | 1.731 (4) | P16—O88 | 1.525 (4) |
Al17—O17 | 1.738 (4) | P17—O13 | 1.523 (4) |
Al17—O89 | 1.734 (4) | P17—O93 | 1.520 (4) |
Al17—O90 | 1.734 (4) | P17—O95 | 1.524 (4) |
Al17—O93 | 1.729 (4) | P17—O96 | 1.522 (4) |
Al18—O18 | 1.736 (4) | P18—O14 | 1.522 (4) |
Al18—O91 | 1.730 (4) | P18—O94 | 1.515 (4) |
Al18—O92 | 1.732 (4) | P18—O97 | 1.522 (4) |
Al18—O94 | 1.726 (4) | P18—O98 | 1.520 (4) |
Al19—O19 | 1.737 (4) | P19—O15 | 1.523 (4) |
Al19—O96 | 1.734 (4) | P19—O89ii | 1.524 (4) |
Al19—O97 | 1.735 (4) | P19—O92iii | 1.525 (4) |
Al19—O99 | 1.731 (4) | P19—O99 | 1.517 (4) |
Al20—O20 | 1.735 (4) | P20—O16 | 1.519 (4) |
Al20—O95i | 1.735 (4) | P20—O90ii | 1.521 (4) |
Al20—O98 | 1.730 (4) | P20—O91ii | 1.521 (4) |
Al20—O100 | 1.728 (4) | P20—O100 | 1.515 (4) |
Al21—O21 | 1.730 (4) | P21—O17 | 1.527 (4) |
Al21—O105 | 1.730 (4) | P21—O101 | 1.524 (4) |
Al21—O107 | 1.736 (4) | P21—O102 | 1.521 (4) |
Al21—O108 | 1.736 (4) | P21—O105 | 1.519 (4) |
Al22—O22 | 1.733 (4) | P22—O18 | 1.525 (4) |
Al22—O106 | 1.732 (4) | P22—O103 | 1.524 (4) |
Al22—O109 | 1.734 (4) | P22—O104 | 1.520 (4) |
Al22—O110 | 1.734 (4) | P22—O106 | 1.519 (4) |
Al23—O23 | 1.735 (4) | P23—O19 | 1.525 (4) |
Al23—O101ii | 1.731 (4) | P23—O108 | 1.521 (4) |
Al23—O104iii | 1.737 (4) | P23—O109 | 1.525 (4) |
Al23—O111 | 1.734 (4) | P23—O111 | 1.522 (4) |
Al24—O24 | 1.734 (4) | P24—O20 | 1.522 (4) |
Al24—O102ii | 1.734 (4) | P24—O107i | 1.525 (4) |
Al24—O103ii | 1.731 (4) | P24—O110 | 1.519 (4) |
Al24—O112 | 1.734 (4) | P24—O112 | 1.521 (4) |
Al25—O25 | 1.731 (4) | P25—O21 | 1.520 (4) |
Al25—O113 | 1.733 (4) | P25—O117 | 1.523 (4) |
Al25—O114 | 1.734 (4) | P25—O119 | 1.521 (4) |
Al25—O117 | 1.731 (4) | P25—O120 | 1.520 (4) |
Al26—O26 | 1.736 (4) | P26—O22 | 1.520 (4) |
Al26—O115 | 1.732 (4) | P26—O118 | 1.523 (4) |
Al26—O116 | 1.733 (4) | P26—O121 | 1.523 (4) |
Al26—O118 | 1.730 (4) | P26—O122 | 1.519 (4) |
Al27—O27 | 1.733 (4) | P27—O23 | 1.522 (4) |
Al27—O120 | 1.731 (4) | P27—O113ii | 1.523 (4) |
Al27—O121 | 1.737 (4) | P27—O116iii | 1.516 (4) |
Al27—O123 | 1.728 (4) | P27—O123 | 1.517 (4) |
Al28—O28 | 1.736 (4) | P28—O24 | 1.521 (4) |
Al28—O119i | 1.733 (4) | P28—O114ii | 1.524 (4) |
Al28—O122 | 1.732 (4) | P28—O115ii | 1.520 (4) |
Al28—O124 | 1.734 (4) | P28—O124 | 1.518 (4) |
Al29—O29 | 1.737 (4) | P29—O25 | 1.521 (4) |
Al29—O129 | 1.733 (4) | P29—O125 | 1.524 (4) |
Al29—O131 | 1.729 (4) | P29—O126 | 1.520 (4) |
Al29—O132 | 1.735 (4) | P29—O129 | 1.518 (4) |
Al30—O30 | 1.738 (4) | P30—O26 | 1.528 (4) |
Al30—O130 | 1.734 (4) | P30—O127 | 1.522 (4) |
Al30—O133 | 1.732 (4) | P30—O128 | 1.521 (4) |
Al30—O134 | 1.736 (4) | P30—O130 | 1.519 (4) |
Al31—O31 | 1.734 (4) | P31—O27 | 1.526 (4) |
Al31—O125ii | 1.734 (4) | P31—O132 | 1.523 (4) |
Al31—O128iii | 1.736 (4) | P31—O133 | 1.523 (4) |
Al31—O135 | 1.731 (4) | P31—O135 | 1.522 (4) |
Al32—O32 | 1.731 (4) | P32—O28 | 1.528 (4) |
Al32—O126ii | 1.736 (4) | P32—O131i | 1.524 (4) |
Al32—O127ii | 1.732 (4) | P32—O134 | 1.521 (4) |
Al32—O136 | 1.731 (4) | P32—O136 | 1.520 (4) |
Al33—O33 | 1.731 (4) | P33—O29 | 1.523 (4) |
Al33—O137 | 1.733 (4) | P33—O141 | 1.519 (4) |
Al33—O138 | 1.732 (4) | P33—O143 | 1.520 (4) |
Al33—O141 | 1.736 (4) | P33—O144 | 1.525 (4) |
Al34—O34 | 1.730 (4) | P34—O30 | 1.522 (4) |
Al34—O139 | 1.736 (4) | P34—O142 | 1.524 (4) |
Al34—O140 | 1.731 (4) | P34—O145 | 1.521 (4) |
Al34—O142 | 1.732 (4) | P34—O146 | 1.525 (4) |
Al35—O35 | 1.734 (4) | P35—O31 | 1.521 (4) |
Al35—O144 | 1.733 (4) | P35—O137ii | 1.524 (4) |
Al35—O145 | 1.730 (4) | P35—O140iii | 1.519 (4) |
Al35—O147 | 1.734 (4) | P35—O147 | 1.520 (4) |
Al36—O36 | 1.737 (4) | P36—O32 | 1.519 (4) |
Al36—O143i | 1.733 (4) | P36—O138ii | 1.517 (4) |
Al36—O146 | 1.734 (4) | P36—O139ii | 1.524 (4) |
Al36—O148 | 1.733 (4) | P36—O148 | 1.523 (4) |
Al37—O37 | 1.737 (4) | P37—O33 | 1.523 (4) |
Al37—O153 | 1.727 (4) | P37—O149 | 1.527 (4) |
Al37—O155 | 1.735 (4) | P37—O150 | 1.523 (4) |
Al37—O156 | 1.729 (4) | P37—O153 | 1.517 (4) |
Al38—O38 | 1.732 (4) | P38—O34 | 1.520 (4) |
Al38—O154 | 1.728 (4) | P38—O151 | 1.521 (4) |
Al38—O157 | 1.732 (4) | P38—O152 | 1.520 (4) |
Al38—O158 | 1.735 (4) | P38—O154 | 1.516 (4) |
Al39—O39 | 1.736 (4) | P39—O35 | 1.521 (4) |
Al39—O149ii | 1.733 (4) | P39—O156 | 1.519 (4) |
Al39—O152iii | 1.731 (4) | P39—O157 | 1.520 (4) |
Al39—O159 | 1.728 (4) | P39—O159 | 1.516 (4) |
Al40—O40 | 1.739 (4) | P40—O36 | 1.526 (4) |
Al40—O150ii | 1.735 (4) | P40—O155i | 1.522 (4) |
Al40—O151ii | 1.733 (4) | P40—O158 | 1.522 (4) |
Al40—O160 | 1.730 (4) | P40—O160 | 1.520 (4) |
O1—Al1—O41 | 109.5 (4) | O10—P14—O82 | 109.4 (5) |
O1—Al1—O42 | 109.2 (4) | O79—P14—O80 | 108.7 (5) |
O1—Al1—O45 | 108.8 (4) | O79—P14—O82 | 111.6 (5) |
O41—Al1—O42 | 109.4 (4) | O80—P14—O82 | 108.2 (5) |
O41—Al1—O45 | 109.8 (4) | O11—P15—O84 | 109.1 (5) |
O42—Al1—O45 | 110.0 (4) | O11—P15—O85 | 108.3 (5) |
O2—Al2—O43 | 108.8 (4) | O11—P15—O87 | 110.3 (5) |
O2—Al2—O44 | 109.8 (4) | O84—P15—O85 | 109.6 (5) |
O2—Al2—O46 | 109.4 (4) | O84—P15—O87 | 110.8 (5) |
O43—Al2—O44 | 109.6 (4) | O85—P15—O87 | 108.7 (5) |
O43—Al2—O46 | 110.2 (4) | O12—P16—O83i | 109.8 (5) |
O44—Al2—O46 | 109.0 (4) | O12—P16—O86 | 109.4 (5) |
O3—Al3—O48 | 109.3 (4) | O12—P16—O88 | 109.6 (5) |
O3—Al3—O49 | 109.1 (4) | O83i—P16—O86 | 109.8 (5) |
O3—Al3—O51 | 109.9 (4) | O83i—P16—O88 | 107.8 (5) |
O48—Al3—O49 | 109.4 (4) | O86—P16—O88 | 110.6 (5) |
O48—Al3—O51 | 109.8 (4) | O13—P17—O93 | 108.3 (5) |
O49—Al3—O51 | 109.2 (4) | O13—P17—O95 | 108.8 (5) |
O4—Al4—O47i | 109.8 (4) | O13—P17—O96 | 110.0 (5) |
O4—Al4—O50 | 109.7 (4) | O93—P17—O95 | 109.2 (5) |
O4—Al4—O52 | 109.9 (4) | O93—P17—O96 | 110.2 (5) |
O47i—Al4—O50 | 109.2 (4) | O95—P17—O96 | 110.3 (5) |
O47i—Al4—O52 | 109.2 (4) | O14—P18—O94 | 109.8 (5) |
O50—Al4—O52 | 109.1 (4) | O14—P18—O97 | 108.8 (5) |
O5—Al5—O57 | 109.4 (4) | O14—P18—O98 | 109.4 (5) |
O5—Al5—O59 | 109.4 (4) | O94—P18—O97 | 109.3 (4) |
O5—Al5—O60 | 110.6 (4) | O94—P18—O98 | 109.3 (5) |
O57—Al5—O59 | 110.6 (4) | O97—P18—O98 | 110.1 (5) |
O57—Al5—O60 | 108.0 (4) | O15—P19—O89ii | 110.5 (5) |
O59—Al5—O60 | 108.7 (4) | O15—P19—O92iii | 108.2 (5) |
O6—Al6—O58 | 109.0 (4) | O15—P19—O99 | 109.6 (5) |
O6—Al6—O61 | 109.8 (4) | O89ii—P19—O92iii | 107.5 (5) |
O6—Al6—O62 | 110.5 (4) | O89ii—P19—O99 | 110.7 (5) |
O58—Al6—O61 | 110.6 (4) | O92iii—P19—O99 | 110.4 (5) |
O58—Al6—O62 | 108.3 (4) | O16—P20—O90ii | 109.2 (5) |
O61—Al6—O62 | 108.7 (4) | O16—P20—O91ii | 109.3 (5) |
O7—Al7—O53ii | 109.3 (4) | O16—P20—O100 | 108.4 (5) |
O7—Al7—O56iii | 109.2 (4) | O90ii—P20—O91ii | 109.3 (4) |
O7—Al7—O63 | 108.4 (4) | O90ii—P20—O100 | 110.7 (5) |
O53ii—Al7—O56iii | 111.5 (4) | O91ii—P20—O100 | 109.8 (5) |
O53ii—Al7—O63 | 108.8 (4) | O17—P21—O101 | 107.8 (5) |
O56iii—Al7—O63 | 109.6 (4) | O17—P21—O102 | 109.3 (5) |
O8—Al8—O54ii | 109.4 (4) | O17—P21—O105 | 109.4 (5) |
O8—Al8—O55ii | 109.2 (4) | O101—P21—O102 | 110.0 (5) |
O8—Al8—O64 | 109.0 (4) | O101—P21—O105 | 110.4 (5) |
O54ii—Al8—O55ii | 111.2 (4) | O102—P21—O105 | 109.8 (5) |
O54ii—Al8—O64 | 109.6 (4) | O18—P22—O103 | 107.7 (5) |
O55ii—Al8—O64 | 108.4 (4) | O18—P22—O104 | 108.4 (5) |
O9—Al9—O65 | 109.4 (4) | O18—P22—O106 | 110.0 (5) |
O9—Al9—O66 | 109.5 (4) | O103—P22—O104 | 110.2 (5) |
O9—Al9—O69 | 108.9 (4) | O103—P22—O106 | 110.1 (5) |
O65—Al9—O66 | 109.0 (4) | O104—P22—O106 | 110.4 (5) |
O65—Al9—O69 | 110.2 (4) | O19—P23—O108 | 109.9 (5) |
O66—Al9—O69 | 109.8 (4) | O19—P23—O109 | 109.1 (5) |
O10—Al10—O67 | 109.5 (4) | O19—P23—O111 | 109.0 (5) |
O10—Al10—O68 | 109.0 (4) | O108—P23—O109 | 108.6 (5) |
O10—Al10—O70 | 109.5 (4) | O108—P23—O111 | 110.5 (5) |
O67—Al10—O68 | 108.9 (4) | O109—P23—O111 | 109.7 (5) |
O67—Al10—O70 | 110.0 (4) | O20—P24—O107i | 109.0 (5) |
O68—Al10—O70 | 109.9 (4) | O20—P24—O110 | 109.8 (5) |
O11—Al11—O72 | 109.0 (4) | O20—P24—O112 | 109.2 (5) |
O11—Al11—O73 | 109.2 (4) | O107i—P24—O110 | 109.3 (5) |
O11—Al11—O75 | 108.5 (4) | O107i—P24—O112 | 109.5 (5) |
O72—Al11—O73 | 109.7 (4) | O110—P24—O112 | 110.0 (5) |
O72—Al11—O75 | 110.6 (4) | O21—P25—O117 | 109.0 (5) |
O73—Al11—O75 | 109.7 (4) | O21—P25—O119 | 109.6 (5) |
O12—Al12—O71i | 108.5 (4) | O21—P25—O120 | 108.5 (5) |
O12—Al12—O74 | 109.4 (4) | O117—P25—O119 | 109.8 (5) |
O12—Al12—O76 | 109.1 (4) | O117—P25—O120 | 110.1 (5) |
O71i—Al12—O74 | 109.7 (4) | O119—P25—O120 | 109.8 (5) |
O71i—Al12—O76 | 110.3 (4) | O22—P26—O118 | 109.2 (5) |
O74—Al12—O76 | 109.8 (4) | O22—P26—O121 | 109.5 (5) |
O13—Al13—O81 | 109.7 (4) | O22—P26—O122 | 109.2 (5) |
O13—Al13—O83 | 108.9 (4) | O118—P26—O121 | 108.7 (5) |
O13—Al13—O84 | 108.8 (4) | O118—P26—O122 | 110.4 (5) |
O81—Al13—O83 | 108.6 (4) | O121—P26—O122 | 109.8 (5) |
O81—Al13—O84 | 111.2 (4) | O23—P27—O113ii | 108.5 (5) |
O83—Al13—O84 | 109.6 (4) | O23—P27—O116iii | 110.2 (5) |
O14—Al14—O82 | 108.8 (4) | O23—P27—O123 | 109.7 (5) |
O14—Al14—O85 | 109.4 (4) | O113ii—P27—O116iii | 109.2 (5) |
O14—Al14—O86 | 109.4 (4) | O113ii—P27—O123 | 109.6 (5) |
O82—Al14—O85 | 107.9 (4) | O116iii—P27—O123 | 109.7 (5) |
O82—Al14—O86 | 111.0 (4) | O24—P28—O114ii | 108.3 (5) |
O85—Al14—O86 | 110.2 (4) | O24—P28—O115ii | 109.3 (5) |
O15—Al15—O77ii | 109.6 (4) | O24—P28—O124 | 110.4 (5) |
O15—Al15—O80iii | 110.7 (4) | O114ii—P28—O115ii | 108.6 (5) |
O15—Al15—O87 | 109.5 (4) | O114ii—P28—O124 | 110.5 (4) |
O77ii—Al15—O80iii | 109.0 (4) | O115ii—P28—O124 | 109.7 (5) |
O77ii—Al15—O87 | 109.4 (4) | O25—P29—O125 | 109.8 (5) |
O80iii—Al15—O87 | 108.6 (4) | O25—P29—O126 | 109.8 (5) |
O16—Al16—O78ii | 108.5 (4) | O25—P29—O129 | 108.0 (5) |
O16—Al16—O79ii | 108.6 (4) | O125—P29—O126 | 109.0 (4) |
O16—Al16—O88 | 110.5 (4) | O125—P29—O129 | 109.8 (5) |
O78ii—Al16—O79ii | 109.1 (4) | O126—P29—O129 | 110.4 (5) |
O78ii—Al16—O88 | 109.5 (4) | O26—P30—O127 | 109.4 (5) |
O79ii—Al16—O88 | 110.6 (4) | O26—P30—O128 | 109.4 (5) |
O17—Al17—O89 | 109.7 (4) | O26—P30—O130 | 108.1 (5) |
O17—Al17—O90 | 108.5 (4) | O127—P30—O128 | 108.9 (5) |
O17—Al17—O93 | 108.8 (4) | O127—P30—O130 | 110.1 (5) |
O89—Al17—O90 | 109.1 (4) | O128—P30—O130 | 110.8 (5) |
O89—Al17—O93 | 111.2 (4) | O27—P31—O132 | 108.6 (5) |
O90—Al17—O93 | 109.5 (4) | O27—P31—O133 | 109.2 (5) |
O18—Al18—O91 | 109.5 (4) | O27—P31—O135 | 108.4 (5) |
O18—Al18—O92 | 108.4 (4) | O132—P31—O133 | 110.3 (5) |
O18—Al18—O94 | 108.9 (4) | O132—P31—O135 | 110.2 (5) |
O91—Al18—O92 | 109.3 (4) | O133—P31—O135 | 110.1 (5) |
O91—Al18—O94 | 110.6 (4) | O28—P32—O131i | 108.9 (5) |
O92—Al18—O94 | 110.0 (4) | O28—P32—O134 | 108.7 (5) |
O19—Al19—O96 | 109.3 (4) | O28—P32—O136 | 108.5 (5) |
O19—Al19—O97 | 108.7 (4) | O131i—P32—O134 | 110.1 (5) |
O19—Al19—O99 | 109.2 (4) | O131i—P32—O136 | 110.0 (5) |
O96—Al19—O97 | 109.6 (4) | O134—P32—O136 | 110.5 (5) |
O96—Al19—O99 | 110.6 (4) | O29—P33—O141 | 111.1 (5) |
O97—Al19—O99 | 109.4 (4) | O29—P33—O143 | 108.5 (5) |
O20—Al20—O95i | 109.4 (4) | O29—P33—O144 | 108.1 (5) |
O20—Al20—O98 | 109.5 (4) | O141—P33—O143 | 110.0 (5) |
O20—Al20—O100 | 108.8 (4) | O141—P33—O144 | 108.6 (5) |
O95i—Al20—O98 | 110.6 (4) | O143—P33—O144 | 110.5 (5) |
O95i—Al20—O100 | 109.3 (4) | O30—P34—O142 | 110.3 (5) |
O98—Al20—O100 | 109.2 (4) | O30—P34—O145 | 109.2 (5) |
O21—Al21—O105 | 109.8 (4) | O30—P34—O146 | 109.5 (5) |
O21—Al21—O107 | 108.6 (4) | O142—P34—O145 | 109.5 (5) |
O21—Al21—O108 | 109.3 (4) | O142—P34—O146 | 108.3 (5) |
O105—Al21—O107 | 109.6 (4) | O145—P34—O146 | 110.0 (5) |
O105—Al21—O108 | 110.3 (4) | O31—P35—O137ii | 109.7 (5) |
O107—Al21—O108 | 109.1 (4) | O31—P35—O140iii | 109.4 (5) |
O22—Al22—O106 | 109.5 (4) | O31—P35—O147 | 109.4 (5) |
O22—Al22—O109 | 108.8 (4) | O137ii—P35—O140iii | 109.1 (5) |
O22—Al22—O110 | 109.8 (4) | O137ii—P35—O147 | 108.3 (5) |
O106—Al22—O109 | 110.1 (4) | O140iii—P35—O147 | 110.9 (5) |
O106—Al22—O110 | 109.9 (4) | O32—P36—O138ii | 110.0 (5) |
O109—Al22—O110 | 108.8 (4) | O32—P36—O139ii | 108.7 (5) |
O23—Al23—O101ii | 109.1 (4) | O32—P36—O148 | 109.2 (5) |
O23—Al23—O104iii | 108.2 (4) | O138ii—P36—O139ii | 109.6 (5) |
O23—Al23—O111 | 109.4 (4) | O138ii—P36—O148 | 110.5 (5) |
O101ii—Al23—O104iii | 109.9 (4) | O139ii—P36—O148 | 108.7 (5) |
O101ii—Al23—O111 | 110.3 (4) | O33—P37—O149 | 108.6 (5) |
O104iii—Al23—O111 | 109.8 (4) | O33—P37—O150 | 110.5 (5) |
O24—Al24—O102ii | 109.5 (4) | O33—P37—O153 | 109.4 (5) |
O24—Al24—O103ii | 109.0 (4) | O149—P37—O150 | 108.5 (5) |
O24—Al24—O112 | 108.6 (4) | O149—P37—O153 | 109.4 (5) |
O102ii—Al24—O103ii | 109.8 (4) | O150—P37—O153 | 110.4 (5) |
O102ii—Al24—O112 | 109.9 (4) | O34—P38—O151 | 110.0 (5) |
O103ii—Al24—O112 | 110.0 (4) | O34—P38—O152 | 109.5 (5) |
O25—Al25—O113 | 108.9 (4) | O34—P38—O154 | 108.7 (5) |
O25—Al25—O114 | 109.4 (4) | O151—P38—O152 | 109.3 (5) |
O25—Al25—O117 | 109.4 (4) | O151—P38—O154 | 109.4 (5) |
O113—Al25—O114 | 109.1 (4) | O152—P38—O154 | 109.9 (5) |
O113—Al25—O117 | 110.6 (4) | O35—P39—O156 | 108.4 (5) |
O114—Al25—O117 | 109.4 (4) | O35—P39—O157 | 109.3 (5) |
O26—Al26—O115 | 109.0 (4) | O35—P39—O159 | 109.6 (5) |
O26—Al26—O116 | 108.7 (4) | O156—P39—O157 | 110.7 (5) |
O26—Al26—O118 | 110.0 (4) | O156—P39—O159 | 109.0 (4) |
O115—Al26—O116 | 108.7 (4) | O157—P39—O159 | 109.7 (5) |
O115—Al26—O118 | 110.8 (4) | O36—P40—O155i | 109.3 (5) |
O116—Al26—O118 | 109.6 (4) | O36—P40—O158 | 108.8 (5) |
O27—Al27—O120 | 109.4 (4) | O36—P40—O160 | 109.0 (5) |
O27—Al27—O121 | 109.0 (4) | O155i—P40—O158 | 111.2 (5) |
O27—Al27—O123 | 110.5 (4) | O155i—P40—O160 | 109.7 (5) |
O120—Al27—O121 | 109.2 (4) | O158—P40—O160 | 108.8 (5) |
O120—Al27—O123 | 109.8 (4) | Al1—O1—P5 | 154.1 (10) |
O121—Al27—O123 | 108.8 (4) | Al2—O2—P6 | 144.8 (8) |
O28—Al28—O119i | 109.2 (4) | Al3—O3—P7 | 140.9 (7) |
O28—Al28—O122 | 109.4 (4) | Al4—O4—P8 | 150.4 (8) |
O28—Al28—O124 | 109.8 (4) | Al5—O5—P9 | 145.0 (9) |
O119i—Al28—O122 | 109.2 (4) | Al6—O6—P10 | 145.1 (9) |
O119i—Al28—O124 | 109.7 (4) | Al7—O7—P11 | 165.0 (10) |
O122—Al28—O124 | 109.5 (4) | Al8—O8—P12 | 159.3 (10) |
O29—Al29—O129 | 107.5 (4) | Al9—O9—P13 | 158.9 (10) |
O29—Al29—O131 | 109.2 (4) | Al10—O10—P14 | 144.9 (9) |
O29—Al29—O132 | 109.2 (4) | Al11—O11—P15 | 141.1 (8) |
O129—Al29—O131 | 110.8 (4) | Al12—O12—P16 | 153.8 (9) |
O129—Al29—O132 | 109.6 (4) | Al13—O13—P17 | 149.4 (8) |
O131—Al29—O132 | 110.3 (4) | Al14—O14—P18 | 151.3 (9) |
O30—Al30—O130 | 108.4 (4) | Al15—O15—P19 | 159.3 (10) |
O30—Al30—O133 | 109.2 (4) | Al16—O16—P20 | 169.1 (11) |
O30—Al30—O134 | 108.9 (4) | Al17—O17—P21 | 147.0 (8) |
O130—Al30—O133 | 110.8 (4) | Al18—O18—P22 | 144.6 (8) |
O130—Al30—O134 | 109.7 (4) | Al19—O19—P23 | 144.4 (8) |
O133—Al30—O134 | 109.8 (4) | Al20—O20—P24 | 145.2 (9) |
O31—Al31—O125ii | 109.5 (4) | Al21—O21—P25 | 173.8 (10) |
O31—Al31—O128iii | 109.3 (4) | Al22—O22—P26 | 160.1 (10) |
O31—Al31—O135 | 109.0 (4) | Al23—O23—P27 | 147.7 (8) |
O125ii—Al31—O128iii | 108.8 (4) | Al24—O24—P28 | 147.9 (9) |
O125ii—Al31—O135 | 109.7 (4) | Al25—O25—P29 | 152.9 (9) |
O128iii—Al31—O135 | 110.6 (4) | Al26—O26—P30 | 135.5 (8) |
O32—Al32—O126ii | 109.3 (4) | Al27—O27—P31 | 148.1 (9) |
O32—Al32—O127ii | 109.5 (4) | Al28—O28—P32 | 144.2 (9) |
O32—Al32—O136 | 109.2 (4) | Al29—O29—P33 | 145.0 (8) |
O126ii—Al32—O127ii | 109.1 (4) | Al30—O30—P34 | 151.5 (9) |
O126ii—Al32—O136 | 109.9 (4) | Al31—O31—P35 | 149.9 (10) |
O127ii—Al32—O136 | 109.8 (4) | Al32—O32—P36 | 164.0 (10) |
O33—Al33—O137 | 110.6 (4) | Al33—O33—P37 | 160.3 (10) |
O33—Al33—O138 | 109.7 (4) | Al34—O34—P38 | 169.1 (12) |
O33—Al33—O141 | 109.9 (4) | Al35—O35—P39 | 147.4 (8) |
O137—Al33—O138 | 109.1 (4) | Al36—O36—P40 | 141.7 (7) |
O137—Al33—O141 | 108.2 (4) | Al37—O37—P2viii | 141.4 (8) |
O138—Al33—O141 | 109.4 (4) | Al38—O38—P1vi | 149.0 (9) |
O34—Al34—O139 | 108.4 (4) | Al39—O39—P4viii | 147.6 (9) |
O34—Al34—O140 | 109.7 (4) | Al40—O40—P3vi | 142.2 (7) |
O34—Al34—O142 | 110.6 (4) | Al1—O41—P3ix | 152.1 (11) |
O139—Al34—O140 | 109.1 (4) | Al1—O42—P4ix | 136.7 (7) |
O139—Al34—O142 | 109.2 (4) | Al2—O43—P4ix | 138.3 (8) |
O140—Al34—O142 | 109.8 (4) | Al2—O44—P3x | 152.4 (8) |
O35—Al35—O144 | 108.9 (4) | Al1—O45—P1 | 138.3 (7) |
O35—Al35—O145 | 109.6 (4) | Al2—O46—P2 | 152.5 (8) |
O35—Al35—O147 | 108.0 (4) | Al4xi—O47—P1 | 144.5 (8) |
O144—Al35—O145 | 110.8 (4) | Al3—O48—P1 | 155.7 (9) |
O144—Al35—O147 | 108.9 (4) | Al3—O49—P2 | 135.0 (6) |
O145—Al35—O147 | 110.5 (4) | Al4—O50—P2 | 147.0 (9) |
O36—Al36—O143i | 108.6 (4) | Al3—O51—P3 | 136.5 (7) |
O36—Al36—O146 | 109.1 (4) | Al4—O52—P4 | 144.8 (8) |
O36—Al36—O148 | 109.2 (4) | Al7ix—O53—P5 | 145.5 (8) |
O143i—Al36—O146 | 110.4 (4) | Al8ix—O54—P5 | 143.5 (9) |
O143i—Al36—O148 | 110.7 (4) | Al8ix—O55—P6 | 141.6 (7) |
O146—Al36—O148 | 108.9 (4) | Al7x—O56—P6 | 148.6 (10) |
O37—Al37—O153 | 109.6 (4) | Al5—O57—P5 | 142.2 (7) |
O37—Al37—O155 | 107.9 (4) | Al6—O58—P6 | 138.6 (7) |
O37—Al37—O156 | 108.6 (4) | Al5—O59—P8xi | 139.0 (6) |
O153—Al37—O155 | 110.7 (4) | Al5—O60—P7 | 138.6 (6) |
O153—Al37—O156 | 109.7 (4) | Al6—O61—P7 | 143.2 (7) |
O155—Al37—O156 | 110.3 (4) | Al6—O62—P8 | 137.0 (6) |
O38—Al38—O154 | 109.7 (4) | Al7—O63—P7 | 146.3 (7) |
O38—Al38—O157 | 109.0 (4) | Al8—O64—P8 | 152.9 (8) |
O38—Al38—O158 | 109.8 (4) | Al9—O65—P11ix | 141.0 (7) |
O154—Al38—O157 | 109.6 (4) | Al9—O66—P12ix | 142.1 (8) |
O154—Al38—O158 | 108.3 (4) | Al10—O67—P12ix | 142.4 (8) |
O157—Al38—O158 | 110.4 (4) | Al10—O68—P11x | 141.4 (7) |
O39—Al39—O149ii | 109.1 (4) | Al9—O69—P9 | 150.7 (9) |
O39—Al39—O152iii | 109.4 (4) | Al10—O70—P10 | 150.1 (9) |
O39—Al39—O159 | 108.5 (4) | Al12xi—O71—P9 | 152.2 (11) |
O149ii—Al39—O152iii | 109.4 (4) | Al11—O72—P9 | 148.4 (10) |
O149ii—Al39—O159 | 109.8 (4) | Al11—O73—P10 | 142.1 (8) |
O152iii—Al39—O159 | 110.6 (4) | Al12—O74—P10 | 147.7 (10) |
O40—Al40—O150ii | 109.2 (4) | Al11—O75—P11 | 150.9 (9) |
O40—Al40—O151ii | 109.3 (4) | Al12—O76—P12 | 149.4 (9) |
O40—Al40—O160 | 109.3 (4) | Al15ix—O77—P13 | 151.5 (10) |
O150ii—Al40—O151ii | 109.7 (4) | Al16ix—O78—P13 | 143.4 (8) |
O150ii—Al40—O160 | 110.7 (4) | Al16ix—O79—P14 | 142.9 (9) |
O151ii—Al40—O160 | 108.6 (4) | Al15ix—O80—P14 | 146.1 (9) |
O38iv—P1—O45 | 108.7 (5) | Al13—O81—P13 | 146.4 (8) |
O38iv—P1—O47 | 110.3 (5) | Al14—O82—P14 | 141.0 (7) |
O38iv—P1—O48 | 108.9 (5) | Al13—O83—P16xi | 139.8 (8) |
O45—P1—O47 | 109.5 (5) | Al13—O84—P15 | 147.9 (8) |
O45—P1—O48 | 109.3 (5) | Al14—O85—P15 | 140.1 (7) |
O47—P1—O48 | 110.1 (5) | Al14—O86—P16 | 160.8 (10) |
O37v—P2—O46 | 108.1 (5) | Al15—O87—P15 | 144.9 (9) |
O37v—P2—O49 | 109.2 (5) | Al16—O88—P16 | 139.9 (7) |
O37v—P2—O50 | 109.7 (5) | Al17—O89—P19ix | 142.7 (8) |
O46—P2—O49 | 110.1 (5) | Al17—O90—P20ix | 140.9 (8) |
O46—P2—O50 | 109.6 (5) | Al18—O91—P20ix | 142.5 (8) |
O49—P2—O50 | 110.0 (5) | Al18—O92—P19x | 140.6 (8) |
O40iv—P3—O41ii | 110.1 (5) | Al17—O93—P17 | 155.7 (11) |
O40iv—P3—O44iii | 110.8 (5) | Al18—O94—P18 | 161.2 (11) |
O40iv—P3—O51 | 108.7 (5) | Al20xi—O95—P17 | 141.9 (10) |
O41ii—P3—O44iii | 109.7 (5) | Al19—O96—P17 | 146.6 (10) |
O41ii—P3—O51 | 108.9 (5) | Al19—O97—P18 | 142.8 (9) |
O44iii—P3—O51 | 108.5 (5) | Al20—O98—P18 | 150.5 (11) |
O39v—P4—O42ii | 108.5 (5) | Al19—O99—P19 | 163.6 (10) |
O39v—P4—O43ii | 109.0 (5) | Al20—O100—P20 | 164.0 (10) |
O39v—P4—O52 | 110.4 (5) | Al23ix—O101—P21 | 153.3 (10) |
O42ii—P4—O43ii | 109.8 (5) | Al24ix—O102—P21 | 147.4 (10) |
O42ii—P4—O52 | 109.6 (5) | Al24ix—O103—P22 | 146.7 (9) |
O43ii—P4—O52 | 109.3 (5) | Al23x—O104—P22 | 140.3 (8) |
O1—P5—O53 | 109.0 (5) | Al21—O105—P21 | 158.6 (11) |
O1—P5—O54 | 108.4 (5) | Al22—O106—P22 | 154.2 (10) |
O1—P5—O57 | 109.7 (5) | Al21—O107—P24xi | 137.4 (8) |
O53—P5—O54 | 110.8 (5) | Al21—O108—P23 | 139.9 (7) |
O53—P5—O57 | 107.7 (5) | Al22—O109—P23 | 141.0 (9) |
O54—P5—O57 | 111.2 (5) | Al22—O110—P24 | 144.5 (8) |
O2—P6—O55 | 109.8 (5) | Al23—O111—P23 | 146.0 (8) |
O2—P6—O56 | 108.7 (5) | Al24—O112—P24 | 145.3 (8) |
O2—P6—O58 | 109.2 (5) | Al25—O113—P27ix | 136.2 (8) |
O55—P6—O56 | 111.1 (5) | Al25—O114—P28ix | 138.8 (7) |
O55—P6—O58 | 107.3 (5) | Al26—O115—P28ix | 144.4 (10) |
O56—P6—O58 | 110.8 (5) | Al26—O116—P27x | 154.0 (9) |
O3—P7—O60 | 110.2 (5) | Al25—O117—P25 | 140.9 (8) |
O3—P7—O61 | 109.2 (5) | Al26—O118—P26 | 139.7 (7) |
O3—P7—O63 | 109.5 (5) | Al28xi—O119—P25 | 148.2 (10) |
O60—P7—O61 | 108.6 (5) | Al27—O120—P25 | 152.9 (8) |
O60—P7—O63 | 108.1 (5) | Al27—O121—P26 | 138.4 (7) |
O61—P7—O63 | 111.2 (5) | Al28—O122—P26 | 148.8 (8) |
O4—P8—O59i | 109.3 (5) | Al27—O123—P27 | 156.8 (10) |
O4—P8—O62 | 110.2 (5) | Al28—O124—P28 | 150.2 (8) |
O4—P8—O64 | 110.0 (5) | Al31ix—O125—P29 | 139.7 (8) |
O59i—P8—O62 | 108.1 (5) | Al32ix—O126—P29 | 140.4 (7) |
O59i—P8—O64 | 111.0 (5) | Al32ix—O127—P30 | 143.0 (9) |
O62—P8—O64 | 108.2 (5) | Al31x—O128—P30 | 142.9 (8) |
O5—P9—O69 | 109.1 (5) | Al29—O129—P29 | 151.2 (9) |
O5—P9—O71 | 109.4 (5) | Al30—O130—P30 | 147.1 (8) |
O5—P9—O72 | 107.5 (5) | Al29—O131—P32xi | 149.0 (10) |
O69—P9—O71 | 110.3 (5) | Al29—O132—P31 | 144.3 (9) |
O69—P9—O72 | 110.4 (5) | Al30—O133—P31 | 146.7 (10) |
O71—P9—O72 | 110.1 (5) | Al30—O134—P32 | 146.9 (10) |
O6—P10—O70 | 109.7 (5) | Al31—O135—P31 | 152.6 (9) |
O6—P10—O73 | 109.4 (5) | Al32—O136—P32 | 155.3 (10) |
O6—P10—O74 | 107.8 (5) | Al33—O137—P35ix | 143.0 (8) |
O70—P10—O73 | 109.9 (5) | Al33—O138—P36ix | 155.1 (12) |
O70—P10—O74 | 110.1 (5) | Al34—O139—P36ix | 138.8 (7) |
O73—P10—O74 | 109.9 (5) | Al34—O140—P35x | 150.8 (11) |
O7—P11—O65ii | 109.4 (5) | Al33—O141—P33 | 146.7 (9) |
O7—P11—O68iii | 109.1 (5) | Al34—O142—P34 | 144.5 (8) |
O7—P11—O75 | 108.9 (5) | Al36xi—O143—P33 | 146.3 (8) |
O65ii—P11—O68iii | 108.8 (4) | Al35—O144—P33 | 139.7 (7) |
O65ii—P11—O75 | 110.6 (5) | Al35—O145—P34 | 152.7 (9) |
O68iii—P11—O75 | 110.0 (5) | Al36—O146—P34 | 140.0 (8) |
O8—P12—O66ii | 109.6 (5) | Al35—O147—P35 | 141.0 (7) |
O8—P12—O67ii | 109.4 (5) | Al36—O148—P36 | 140.6 (8) |
O8—P12—O76 | 109.3 (5) | Al39ix—O149—P37 | 134.5 (7) |
O66ii—P12—O67ii | 109.2 (5) | Al40ix—O150—P37 | 141.2 (8) |
O66ii—P12—O76 | 109.7 (5) | Al40ix—O151—P38 | 146.1 (8) |
O67ii—P12—O76 | 109.7 (5) | Al39x—O152—P38 | 146.0 (8) |
O9—P13—O77 | 109.7 (5) | Al37—O153—P37 | 177.8 (11) |
O9—P13—O78 | 109.3 (5) | Al38—O154—P38 | 162.0 (11) |
O9—P13—O81 | 109.0 (5) | Al37—O155—P40xi | 140.1 (8) |
O77—P13—O78 | 109.5 (5) | Al37—O156—P39 | 156.8 (11) |
O77—P13—O81 | 110.5 (5) | Al38—O157—P39 | 146.0 (10) |
O78—P13—O81 | 108.8 (5) | Al38—O158—P40 | 140.3 (8) |
O10—P14—O79 | 108.9 (5) | Al39—O159—P39 | 152.3 (10) |
O10—P14—O80 | 109.9 (5) | Al40—O160—P40 | 153.5 (10) |
Symmetry codes: (i) x+1, y, z; (ii) x+1/2, y+1/2, z; (iii) x−1/2, y+1/2, z; (iv) x−1/2, y, z−1/2; (v) x+1/2, y, z−1/2; (vi) x+1/2, y, z+1/2; (vii) x+1/2, y+1/2, z−1; (viii) x−1/2, y, z+1/2; (ix) x−1/2, y−1/2, z; (x) x+1/2, y−1/2, z; (xi) x−1, y, z. |
AlPO4 | F(000) = 2880 |
Mr = 121.95 | Dx = 2.222 (1) Mg m−3 |
Monoclinic, Pc | Cu Kα1 radiation, λ = 1.540562 Å |
Hall symbol: P -2yc | µ = 8.03 mm−1 |
a = 37.3863 (16) Å | T = 295 K |
b = 5.0455 (2) Å | Particle morphology: plate-like |
c = 26.2217 (10) Å | white powder |
β = 117.8164 (13)° | cylinder, ? × ? × ? mm |
V = 4374.7 (4) Å3 | Specimen preparation: Prepared at 1223 K |
Z = 48 |
Siemens D5000 diffractometer | Data collection mode: transmission |
Radiation source: sealed X-ray tube | Scan method: step |
Primary Ge(111) monochromator | 2θmin = 15°, 2θmax = 85°, 2θstep = 0.008° |
Specimen mounting: 0.5 mm glass capillary |
Refinement on Inet | Profile function: pseudo-Voigt |
Least-squares matrix: full with fixed elements per cycle | 459 parameters |
Rp = 0.017 | 576 constraints |
Rwp = 0.023 | 1/[Y(obs)]**1/2 |
Rexp = 0.015 | (Δ/σ)max = 0.01 |
χ2 = 3.204 | Background function: power series in Q**2n/n! and n!/Q**2n |
8995 data points | Preferred orientation correction: none |
Excluded region(s): none |
AlPO4 | V = 4374.7 (4) Å3 |
Mr = 121.95 | Z = 48 |
Monoclinic, Pc | Cu Kα1 radiation, λ = 1.540562 Å |
a = 37.3863 (16) Å | µ = 8.03 mm−1 |
b = 5.0455 (2) Å | T = 295 K |
c = 26.2217 (10) Å | cylinder, ? × ? × ? mm |
β = 117.8164 (13)° |
Siemens D5000 diffractometer | Scan method: step |
Specimen mounting: 0.5 mm glass capillary | 2θmin = 15°, 2θmax = 85°, 2θstep = 0.008° |
Data collection mode: transmission |
x | y | z | Uiso*/Ueq | ||
Al1 | 0.0100 (1) | 0.1840 (16) | 0.0380 (1) | 0.0147 (4)* | |
Al2 | 0.0163 (4) | 0.6937 (19) | 0.1993 (4) | 0.0147 (4)* | |
Al3 | 0.0277 (3) | 0.1944 (19) | 0.3761 (5) | 0.0147 (4)* | |
Al4 | 0.1361 (4) | 0.6984 (19) | 0.0651 (7) | 0.0147 (4)* | |
Al5 | 0.1461 (3) | 0.3193 (19) | 0.2366 (7) | 0.0147 (4)* | |
Al6 | 0.1476 (4) | 0.7877 (17) | 0.3954 (7) | 0.0147 (4)* | |
Al7 | 0.2583 (4) | 0.8197 (16) | 0.0294 (7) | 0.0147 (4)* | |
Al8 | 0.2673 (4) | 0.2706 (19) | 0.1960 (7) | 0.0147 (4)* | |
Al9 | 0.2784 (3) | 0.6977 (18) | 0.3717 (7) | 0.0147 (4)* | |
Al10 | 0.3846 (4) | 0.209 (2) | 0.0688 (6) | 0.0147 (4)* | |
Al11 | 0.3951 (4) | 0.6477 (17) | 0.2405 (7) | 0.0147 (4)* | |
Al12 | 0.3996 (3) | 0.2024 (17) | 0.4014 (7) | 0.0147 (4)* | |
Al13 | 0.5069 (4) | 0.2940 (16) | 0.0357 (7) | 0.0147 (4)* | |
Al14 | 0.5163 (4) | 0.7202 (19) | 0.2028 (7) | 0.0147 (4)* | |
Al15 | 0.5248 (4) | 0.2934 (18) | 0.3761 (7) | 0.0147 (4)* | |
Al16 | 0.6331 (4) | 0.7944 (18) | 0.0628 (6) | 0.0147 (4)* | |
Al17 | 0.6448 (4) | 0.3167 (18) | 0.2337 (6) | 0.0147 (4)* | |
Al18 | 0.6469 (4) | 0.7045 (16) | 0.3953 (6) | 0.0147 (4)* | |
Al19 | 0.7591 (4) | 0.6748 (16) | 0.0356 (7) | 0.0147 (4)* | |
Al20 | 0.7669 (3) | 0.2008 (19) | 0.1995 (7) | 0.0147 (4)* | |
Al21 | 0.7755 (4) | 0.6979 (19) | 0.3743 (6) | 0.0147 (4)* | |
Al22 | 0.8830 (4) | 0.2937 (19) | 0.0621 (7) | 0.0147 (4)* | |
Al23 | 0.8962 (3) | 0.8195 (19) | 0.2335 (8) | 0.0147 (4)* | |
Al24 | 0.8987 (3) | 0.2091 (17) | 0.3957 (6) | 0.0147 (4)* | |
P1 | 0.10500 (19) | 0.2108 (19) | 0.1010 (6) | 0.0147 (4)* | |
P2 | 0.1094 (4) | 0.8176 (19) | 0.2625 (8) | 0.0147 (4)* | |
P3 | 0.1222 (4) | 0.2839 (19) | 0.4369 (7) | 0.0147 (4)* | |
P4 | 0.2292 (4) | 0.765 (2) | 0.1215 (7) | 0.0147 (4)* | |
P5 | 0.2419 (3) | 0.1980 (18) | 0.2972 (6) | 0.0147 (4)* | |
P6 | 0.2393 (4) | 0.6826 (16) | 0.4523 (7) | 0.0147 (4)* | |
P7 | 0.3522 (3) | 0.6996 (18) | 0.1012 (7) | 0.0147 (4)* | |
P8 | 0.3613 (4) | 0.1468 (18) | 0.2699 (7) | 0.0147 (4)* | |
P9 | 0.3733 (3) | 0.7057 (18) | 0.4401 (6) | 0.0147 (4)* | |
P10 | 0.4766 (3) | 0.2202 (19) | 0.1301 (7) | 0.0147 (4)* | |
P11 | 0.4903 (4) | 0.7936 (17) | 0.3020 (7) | 0.0147 (4)* | |
P12 | 0.4892 (4) | 0.2025 (15) | 0.4597 (7) | 0.0147 (4)* | |
P13 | 0.6017 (4) | 0.2926 (17) | 0.0965 (6) | 0.0147 (4)* | |
P14 | 0.6100 (4) | 0.8198 (18) | 0.2623 (7) | 0.0147 (4)* | |
P15 | 0.6190 (4) | 0.2062 (18) | 0.4340 (6) | 0.0147 (4)* | |
P16 | 0.7270 (3) | 0.701 (2) | 0.1261 (7) | 0.0147 (4)* | |
P17 | 0.7411 (4) | 0.1977 (18) | 0.2996 (6) | 0.0147 (4)* | |
P18 | 0.7398 (4) | 0.8242 (16) | 0.4585 (7) | 0.0147 (4)* | |
P19 | 0.8530 (4) | 0.7948 (17) | 0.0964 (8) | 0.0147 (4)* | |
P20 | 0.8611 (3) | 0.3194 (19) | 0.2615 (7) | 0.0147 (4)* | |
P21 | 0.8704 (4) | 0.7087 (18) | 0.4342 (6) | 0.0147 (4)* | |
P22 | 0.9763 (3) | 0.194 (2) | 0.1263 (4) | 0.0147 (4)* | |
P23 | 0.9924 (3) | 0.6944 (19) | 0.3011 (4) | 0.0147 (4)* | |
P24 | 0.9921 (2) | 0.3159 (16) | 0.4607 (3) | 0.0147 (4)* | |
O1 | 0.0022 (3) | −0.1397 (18) | 0.0127 (4) | 0.0147 (4)* | |
O2 | −0.0039 (4) | 0.3953 (18) | −0.02030 (19) | 0.0147 (4)* | |
O3 | −0.0188 (3) | 0.2464 (19) | 0.0728 (5) | 0.0147 (4)* | |
O4 | −0.0148 (5) | −0.096 (2) | 0.1439 (5) | 0.0147 (4)* | |
O5 | 0.0052 (4) | 0.368 (2) | 0.1760 (5) | 0.0147 (4)* | |
O6 | 0.0093 (5) | 0.743 (2) | 0.2593 (6) | 0.0147 (4)* | |
O7 | 0.0142 (5) | −0.131 (2) | 0.3543 (5) | 0.0147 (4)* | |
O8 | −0.0021 (4) | 0.405 (2) | 0.3199 (5) | 0.0147 (4)* | |
O9 | 0.0209 (4) | 0.260 (2) | 0.4359 (5) | 0.0147 (4)* | |
O10 | 0.06060 (11) | 0.234 (3) | 0.0860 (4) | 0.0147 (4)* | |
O11 | 0.0663 (4) | 0.757 (3) | 0.2170 (7) | 0.0147 (4)* | |
O12 | 0.0780 (4) | 0.242 (3) | 0.3936 (7) | 0.0147 (4)* | |
O13 | 0.1138 (5) | −0.073 (2) | 0.0908 (9) | 0.0147 (4)* | |
O14 | 0.1142 (5) | 0.391 (2) | 0.0619 (7) | 0.0147 (4)* | |
O15 | 0.1311 (3) | 0.287 (3) | 0.1637 (6) | 0.0147 (4)* | |
O16 | 0.1185 (5) | 0.108 (2) | 0.2570 (10) | 0.0147 (4)* | |
O17 | 0.1385 (4) | 0.643 (2) | 0.2520 (11) | 0.0147 (4)* | |
O18 | 0.1138 (4) | 0.767 (2) | 0.3225 (7) | 0.0147 (4)* | |
O19 | 0.1482 (4) | 0.108 (2) | 0.4201 (8) | 0.0147 (4)* | |
O20 | 0.1335 (5) | 0.572 (2) | 0.4344 (8) | 0.0147 (4)* | |
O21 | 0.1289 (6) | 0.2135 (17) | 0.4971 (7) | 0.0147 (4)* | |
O22 | 0.1874 (4) | 0.683 (3) | 0.1125 (7) | 0.0147 (4)* | |
O23 | 0.1970 (3) | 0.245 (3) | 0.2760 (5) | 0.0147 (4)* | |
O24 | 0.1956 (4) | 0.707 (2) | 0.4056 (7) | 0.0147 (4)* | |
O25 | 0.2476 (5) | 0.6042 (19) | −0.0274 (7) | 0.0147 (4)* | |
O26 | 0.2460 (5) | 0.1403 (19) | 0.0029 (7) | 0.0147 (4)* | |
O27 | 0.2307 (4) | 0.7340 (17) | 0.0647 (8) | 0.0147 (4)* | |
O28 | 0.2610 (4) | 0.588 (3) | 0.1673 (8) | 0.0147 (4)* | |
O29 | 0.2374 (4) | 0.052 (2) | 0.1415 (8) | 0.0147 (4)* | |
O30 | 0.2530 (7) | 0.266 (2) | 0.2499 (9) | 0.0147 (4)* | |
O31 | 0.2661 (3) | 0.3708 (19) | 0.3499 (7) | 0.0147 (4)* | |
O32 | 0.2511 (4) | 0.9070 (19) | 0.3139 (7) | 0.0147 (4)* | |
O33 | 0.2674 (4) | 0.7649 (18) | 0.4277 (9) | 0.0147 (4)* | |
O34 | 0.3093 (4) | 0.805 (2) | 0.0776 (8) | 0.0147 (4)* | |
O35 | 0.3177 (4) | 0.181 (3) | 0.2240 (7) | 0.0147 (4)* | |
O36 | 0.3296 (3) | 0.747 (3) | 0.3947 (6) | 0.0147 (4)* | |
O37 | 0.3514 (4) | 0.424 (3) | 0.0770 (8) | 0.0147 (4)* | |
O38 | 0.3766 (4) | 0.886 (2) | 0.0839 (9) | 0.0147 (4)* | |
O39 | 0.3713 (5) | 0.689 (2) | 0.1665 (7) | 0.0147 (4)* | |
O40 | 0.3890 (5) | 0.322 (2) | 0.2564 (9) | 0.0147 (4)* | |
O41 | 0.3738 (5) | 0.858 (2) | 0.2713 (9) | 0.0147 (4)* | |
O42 | 0.3655 (4) | 0.223 (2) | 0.3287 (7) | 0.0147 (4)* | |
O43 | 0.3850 (4) | 0.417 (2) | 0.4400 (7) | 0.0147 (4)* | |
O44 | 0.4005 (3) | 0.881 (2) | 0.4257 (7) | 0.0147 (4)* | |
O45 | 0.3778 (6) | 0.7768 (19) | 0.4990 (6) | 0.0147 (4)* | |
O46 | 0.4338 (4) | 0.302 (3) | 0.1164 (6) | 0.0147 (4)* | |
O47 | 0.4460 (4) | 0.718 (2) | 0.2681 (7) | 0.0147 (4)* | |
O48 | 0.4477 (4) | 0.2868 (18) | 0.4125 (8) | 0.0147 (4)* | |
O49 | 0.4868 (5) | 0.0836 (18) | −0.0234 (7) | 0.0147 (4)* | |
O50 | 0.5016 (5) | 0.6198 (18) | 0.0121 (7) | 0.0147 (4)* | |
O51 | 0.4817 (5) | 0.251 (2) | 0.0763 (9) | 0.0147 (4)* | |
O52 | 0.4831 (4) | −0.068 (2) | 0.1497 (8) | 0.0147 (4)* | |
O53 | 0.5066 (4) | 0.395 (2) | 0.1784 (8) | 0.0147 (4)* | |
O54 | 0.5111 (5) | 0.754 (2) | 0.2647 (9) | 0.0147 (4)* | |
O55 | 0.4940 (4) | 0.0829 (19) | 0.3205 (8) | 0.0147 (4)* | |
O56 | 0.5106 (5) | 0.6194 (19) | 0.3555 (7) | 0.0147 (4)* | |
O57 | 0.5200 (4) | 0.2233 (18) | 0.4373 (8) | 0.0147 (4)* | |
O58 | 0.5577 (4) | 0.223 (2) | 0.0779 (8) | 0.0147 (4)* | |
O59 | 0.5655 (4) | 0.799 (3) | 0.2184 (6) | 0.0147 (4)* | |
O60 | 0.5747 (4) | 0.248 (3) | 0.3910 (7) | 0.0147 (4)* | |
O61 | 0.6175 (4) | 0.117 (2) | 0.0640 (7) | 0.0147 (4)* | |
O62 | 0.6048 (4) | 0.5808 (19) | 0.0816 (8) | 0.0147 (4)* | |
O63 | 0.6263 (6) | 0.248 (2) | 0.1611 (6) | 0.0147 (4)* | |
O64 | 0.6232 (5) | 0.107 (2) | 0.2641 (9) | 0.0147 (4)* | |
O65 | 0.6344 (4) | 0.643 (2) | 0.2429 (8) | 0.0147 (4)* | |
O66 | 0.6163 (5) | 0.736 (2) | 0.3216 (6) | 0.0147 (4)* | |
O67 | 0.6304 (4) | −0.0823 (19) | 0.4319 (7) | 0.0147 (4)* | |
O68 | 0.6448 (4) | 0.3815 (19) | 0.4166 (8) | 0.0147 (4)* | |
O69 | 0.6263 (6) | 0.2791 (16) | 0.4944 (6) | 0.0147 (4)* | |
O70 | 0.6837 (4) | 0.766 (3) | 0.1127 (7) | 0.0147 (4)* | |
O71 | 0.6967 (4) | 0.271 (3) | 0.2686 (7) | 0.0147 (4)* | |
O72 | 0.6964 (4) | 0.779 (2) | 0.4122 (8) | 0.0147 (4)* | |
O73 | 0.7493 (5) | 0.3509 (18) | 0.0105 (7) | 0.0147 (4)* | |
O74 | 0.7447 (5) | 0.8865 (18) | −0.0227 (7) | 0.0147 (4)* | |
O75 | 0.7320 (5) | 0.7477 (19) | 0.0724 (8) | 0.0147 (4)* | |
O76 | 0.7357 (4) | 0.412 (2) | 0.1445 (8) | 0.0147 (4)* | |
O77 | 0.7562 (4) | 0.876 (2) | 0.1753 (7) | 0.0147 (4)* | |
O78 | 0.7594 (6) | 0.242 (2) | 0.2594 (9) | 0.0147 (4)* | |
O79 | 0.7625 (5) | 0.371 (2) | 0.3530 (7) | 0.0147 (4)* | |
O80 | 0.7455 (5) | 0.908 (2) | 0.3181 (7) | 0.0147 (4)* | |
O81 | 0.7686 (4) | 0.762 (2) | 0.4341 (8) | 0.0147 (4)* | |
O82 | 0.8102 (4) | 0.712 (2) | 0.0820 (8) | 0.0147 (4)* | |
O83 | 0.8169 (3) | 0.270 (3) | 0.2184 (5) | 0.0147 (4)* | |
O84 | 0.8258 (4) | 0.746 (3) | 0.3920 (7) | 0.0147 (4)* | |
O85 | 0.8682 (5) | 0.619 (2) | 0.0633 (9) | 0.0147 (4)* | |
O86 | 0.8531 (4) | 0.082 (2) | 0.0783 (9) | 0.0147 (4)* | |
O87 | 0.8802 (5) | 0.765 (2) | 0.1609 (8) | 0.0147 (4)* | |
O88 | 0.8708 (5) | 0.611 (2) | 0.2584 (11) | 0.0147 (4)* | |
O89 | 0.8873 (4) | 0.147 (2) | 0.2445 (10) | 0.0147 (4)* | |
O90 | 0.8687 (4) | 0.250 (2) | 0.3221 (6) | 0.0147 (4)* | |
O91 | 0.8826 (5) | 0.4217 (19) | 0.4329 (8) | 0.0147 (4)* | |
O92 | 0.8951 (4) | 0.8853 (19) | 0.4153 (9) | 0.0147 (4)* | |
O93 | 0.8780 (6) | 0.7819 (16) | 0.4947 (6) | 0.0147 (4)* | |
O94 | 0.9331 (4) | 0.257 (3) | 0.1136 (6) | 0.0147 (4)* | |
O95 | 0.9476 (3) | 0.759 (3) | 0.2720 (8) | 0.0147 (4)* | |
O96 | 0.9488 (3) | 0.271 (2) | 0.4141 (4) | 0.0147 (4)* |
Al1—O1 | 1.735 (2) | P1—O10 | 1.521 (2) |
Al1—O2 | 1.733 (2) | P1—O13 | 1.522 (2) |
Al1—O3 | 1.735 (2) | P1—O14 | 1.524 (2) |
Al1—O10 | 1.733 (2) | P1—O15 | 1.520 (2) |
Al2—O4i | 1.734 (2) | P2—O11 | 1.522 (2) |
Al2—O5 | 1.736 (2) | P2—O16ii | 1.524 (2) |
Al2—O6 | 1.731 (2) | P2—O17 | 1.522 (2) |
Al2—O11 | 1.734 (2) | P2—O18 | 1.523 (2) |
Al3—O7 | 1.736 (2) | P3—O12 | 1.522 (2) |
Al3—O8 | 1.734 (2) | P3—O19 | 1.526 (2) |
Al3—O9 | 1.733 (2) | P3—O20 | 1.523 (2) |
Al3—O12 | 1.733 (2) | P3—O21 | 1.520 (2) |
Al4—O13ii | 1.733 (2) | P4—O22 | 1.523 (2) |
Al4—O14 | 1.737 (2) | P4—O27 | 1.524 (2) |
Al4—O21iii | 1.731 (2) | P4—O28 | 1.523 (2) |
Al4—O22 | 1.735 (2) | P4—O29ii | 1.522 (2) |
Al5—O15 | 1.731 (2) | P5—O23 | 1.519 (2) |
Al5—O16 | 1.734 (2) | P5—O30 | 1.518 (2) |
Al5—O17 | 1.738 (2) | P5—O31 | 1.524 (2) |
Al5—O23 | 1.731 (2) | P5—O32iv | 1.525 (2) |
Al6—O18 | 1.735 (2) | P6—O24 | 1.524 (2) |
Al6—O19ii | 1.736 (2) | P6—O25v | 1.523 (2) |
Al6—O20 | 1.735 (2) | P6—O26v | 1.522 (2) |
Al6—O24 | 1.735 (2) | P6—O33 | 1.523 (2) |
Al7—O25 | 1.733 (2) | P7—O34 | 1.520 (2) |
Al7—O26ii | 1.735 (2) | P7—O37 | 1.525 (2) |
Al7—O27 | 1.734 (2) | P7—O38 | 1.522 (2) |
Al7—O34 | 1.731 (2) | P7—O39 | 1.518 (2) |
Al8—O28 | 1.738 (2) | P8—O35 | 1.520 (2) |
Al8—O29 | 1.736 (2) | P8—O40 | 1.523 (2) |
Al8—O30 | 1.730 (2) | P8—O41iv | 1.526 (2) |
Al8—O35 | 1.733 (2) | P8—O42 | 1.523 (2) |
Al9—O31 | 1.736 (2) | P9—O36 | 1.521 (2) |
Al9—O32 | 1.734 (2) | P9—O43 | 1.523 (2) |
Al9—O33 | 1.735 (2) | P9—O44 | 1.524 (2) |
Al9—O36 | 1.733 (2) | P9—O45 | 1.516 (2) |
Al10—O37 | 1.735 (2) | P10—O46 | 1.525 (2) |
Al10—O38iv | 1.734 (2) | P10—O51 | 1.519 (2) |
Al10—O45iii | 1.728 (2) | P10—O52 | 1.524 (2) |
Al10—O46 | 1.737 (2) | P10—O53 | 1.521 (2) |
Al11—O39 | 1.728 (2) | P11—O47 | 1.518 (2) |
Al11—O40 | 1.737 (2) | P11—O54 | 1.519 (2) |
Al11—O41 | 1.736 (2) | P11—O55ii | 1.525 (2) |
Al11—O47 | 1.730 (2) | P11—O56 | 1.525 (2) |
Al12—O42 | 1.732 (2) | P12—O48 | 1.526 (2) |
Al12—O43 | 1.734 (2) | P12—O49vi | 1.525 (2) |
Al12—O44iv | 1.737 (2) | P12—O50v | 1.521 (2) |
Al12—O48 | 1.736 (2) | P12—O57 | 1.521 (2) |
Al13—O49 | 1.735 (2) | P13—O58 | 1.522 (2) |
Al13—O50 | 1.735 (2) | P13—O61 | 1.524 (2) |
Al13—O51 | 1.731 (2) | P13—O62 | 1.524 (2) |
Al13—O58 | 1.733 (2) | P13—O63 | 1.520 (2) |
Al14—O52ii | 1.734 (2) | P14—O59 | 1.522 (2) |
Al14—O53 | 1.736 (2) | P14—O64ii | 1.525 (2) |
Al14—O54 | 1.730 (2) | P14—O65 | 1.522 (2) |
Al14—O59 | 1.734 (2) | P14—O66 | 1.520 (2) |
Al15—O55 | 1.735 (2) | P15—O60 | 1.522 (2) |
Al15—O56 | 1.735 (2) | P15—O67 | 1.524 (2) |
Al15—O57 | 1.735 (2) | P15—O68 | 1.526 (2) |
Al15—O60 | 1.732 (2) | P15—O69 | 1.520 (2) |
Al16—O61ii | 1.737 (2) | P16—O70 | 1.522 (2) |
Al16—O62 | 1.736 (2) | P16—O75 | 1.521 (2) |
Al16—O69iii | 1.731 (2) | P16—O76 | 1.524 (2) |
Al16—O70 | 1.734 (2) | P16—O77 | 1.522 (2) |
Al17—O63 | 1.731 (2) | P17—O71 | 1.516 (2) |
Al17—O64 | 1.734 (2) | P17—O78 | 1.519 (2) |
Al17—O65 | 1.735 (2) | P17—O79 | 1.524 (2) |
Al17—O71 | 1.730 (2) | P17—O80iv | 1.525 (2) |
Al18—O66 | 1.734 (2) | P18—O72 | 1.522 (2) |
Al18—O67ii | 1.736 (2) | P18—O73v | 1.522 (2) |
Al18—O68 | 1.736 (2) | P18—O74vii | 1.524 (2) |
Al18—O72 | 1.734 (2) | P18—O81 | 1.522 (2) |
Al19—O73 | 1.736 (2) | P19—O82 | 1.520 (2) |
Al19—O74 | 1.733 (2) | P19—O85 | 1.525 (2) |
Al19—O75 | 1.734 (2) | P19—O86ii | 1.525 (2) |
Al19—O82 | 1.732 (2) | P19—O87 | 1.520 (2) |
Al20—O76 | 1.734 (2) | P20—O83 | 1.522 (2) |
Al20—O77iv | 1.736 (2) | P20—O88 | 1.525 (2) |
Al20—O78 | 1.730 (2) | P20—O89 | 1.523 (2) |
Al20—O83 | 1.733 (2) | P20—O90 | 1.520 (2) |
Al21—O79 | 1.736 (2) | P21—O84 | 1.521 (2) |
Al21—O80 | 1.734 (2) | P21—O91 | 1.524 (2) |
Al21—O81 | 1.733 (2) | P21—O92 | 1.523 (2) |
Al21—O84 | 1.733 (2) | P21—O93 | 1.519 (2) |
Al22—O85 | 1.735 (2) | P22—O3viii | 1.522 (2) |
Al22—O86 | 1.737 (2) | P22—O4viii | 1.524 (2) |
Al22—O93iii | 1.732 (2) | P22—O5viii | 1.522 (2) |
Al22—O94 | 1.734 (2) | P22—O94 | 1.522 (2) |
Al23—O87 | 1.732 (2) | P23—O6viii | 1.519 (2) |
Al23—O88 | 1.735 (2) | P23—O7ix | 1.524 (2) |
Al23—O89ii | 1.736 (2) | P23—O8viii | 1.525 (2) |
Al23—O95 | 1.731 (2) | P23—O95 | 1.517 (2) |
Al24—O90 | 1.733 (2) | P24—O1x | 1.521 (2) |
Al24—O91 | 1.735 (2) | P24—O2xi | 1.524 (2) |
Al24—O92iv | 1.737 (2) | P24—O9viii | 1.522 (2) |
Al24—O96 | 1.733 (2) | P24—O96 | 1.522 (2) |
O1—Al1—O2 | 108.3 (3) | O36—P9—O43 | 109.6 (3) |
O1—Al1—O3 | 109.6 (3) | O36—P9—O44 | 109.0 (3) |
O1—Al1—O10 | 110.2 (3) | O36—P9—O45 | 109.5 (3) |
O2—Al1—O3 | 110.4 (3) | O43—P9—O44 | 109.3 (3) |
O2—Al1—O10 | 109.1 (3) | O43—P9—O45 | 109.4 (3) |
O3—Al1—O10 | 109.1 (3) | O44—P9—O45 | 110.2 (3) |
O4ii—Al2—O5 | 109.2 (3) | O46—P10—O51 | 109.0 (3) |
O4ii—Al2—O6 | 110.3 (3) | O46—P10—O52 | 109.0 (3) |
O4ii—Al2—O11 | 109.3 (3) | O46—P10—O53 | 108.9 (3) |
O5—Al2—O6 | 110.0 (3) | O51—P10—O52 | 109.8 (3) |
O5—Al2—O11 | 108.7 (3) | O51—P10—O53 | 110.6 (3) |
O6—Al2—O11 | 109.4 (3) | O52—P10—O53 | 109.6 (3) |
O7—Al3—O8 | 109.1 (3) | O47—P11—O54 | 109.6 (3) |
O7—Al3—O9 | 109.7 (3) | O47—P11—O55ii | 109.7 (3) |
O7—Al3—O12 | 109.2 (3) | O47—P11—O56 | 109.4 (3) |
O8—Al3—O9 | 110.3 (3) | O54—P11—O55ii | 109.7 (3) |
O8—Al3—O12 | 109.0 (3) | O54—P11—O56 | 109.4 (3) |
O9—Al3—O12 | 109.4 (3) | O55ii—P11—O56 | 109.0 (3) |
O13ii—Al4—O14 | 108.1 (3) | O48—P12—O49vi | 108.9 (3) |
O13ii—Al4—O21iii | 111.0 (3) | O48—P12—O50v | 109.6 (3) |
O13ii—Al4—O22 | 108.8 (3) | O48—P12—O57 | 109.6 (3) |
O14—Al4—O21iii | 109.7 (3) | O49vi—P12—O50v | 109.3 (3) |
O14—Al4—O22 | 109.5 (3) | O49vi—P12—O57 | 109.6 (3) |
O21iii—Al4—O22 | 109.8 (3) | O50v—P12—O57 | 110.0 (3) |
O15—Al5—O16 | 110.4 (3) | O58—P13—O61 | 109.1 (3) |
O15—Al5—O17 | 110.0 (3) | O58—P13—O62 | 109.8 (3) |
O15—Al5—O23 | 109.7 (3) | O58—P13—O63 | 109.0 (3) |
O16—Al5—O17 | 108.8 (3) | O61—P13—O62 | 108.4 (3) |
O16—Al5—O23 | 109.3 (3) | O61—P13—O63 | 110.3 (3) |
O17—Al5—O23 | 108.6 (3) | O62—P13—O63 | 110.3 (3) |
O18—Al6—O19ii | 110.0 (3) | O59—P14—O64ii | 108.2 (3) |
O18—Al6—O20 | 110.4 (3) | O59—P14—O65 | 108.7 (3) |
O18—Al6—O24 | 108.9 (3) | O59—P14—O66 | 110.3 (3) |
O19ii—Al6—O20 | 108.6 (3) | O64ii—P14—O65 | 109.4 (3) |
O19ii—Al6—O24 | 109.1 (3) | O64ii—P14—O66 | 109.9 (3) |
O20—Al6—O24 | 109.8 (3) | O65—P14—O66 | 110.3 (3) |
O25—Al7—O26ii | 109.3 (3) | O60—P15—O67 | 109.4 (3) |
O25—Al7—O27 | 110.3 (3) | O60—P15—O68 | 108.6 (3) |
O25—Al7—O34 | 109.6 (3) | O60—P15—O69 | 110.0 (3) |
O26ii—Al7—O27 | 109.5 (3) | O67—P15—O68 | 108.6 (3) |
O26ii—Al7—O34 | 109.2 (3) | O67—P15—O69 | 110.5 (3) |
O27—Al7—O34 | 109.1 (3) | O68—P15—O69 | 109.8 (3) |
O28—Al8—O29 | 108.9 (3) | O70—P16—O75 | 109.1 (3) |
O28—Al8—O30 | 109.6 (3) | O70—P16—O76 | 109.0 (3) |
O28—Al8—O35 | 108.9 (3) | O70—P16—O77 | 109.6 (3) |
O29—Al8—O30 | 109.9 (3) | O75—P16—O76 | 110.0 (3) |
O29—Al8—O35 | 109.7 (3) | O75—P16—O77 | 110.2 (3) |
O30—Al8—O35 | 109.9 (3) | O76—P16—O77 | 108.9 (3) |
O31—Al9—O32 | 109.5 (3) | O71—P17—O78 | 109.2 (3) |
O31—Al9—O33 | 109.4 (3) | O71—P17—O79 | 109.1 (3) |
O31—Al9—O36 | 109.3 (3) | O71—P17—O80iv | 109.5 (3) |
O32—Al9—O33 | 110.1 (3) | O78—P17—O79 | 109.9 (3) |
O32—Al9—O36 | 108.8 (3) | O78—P17—O80iv | 110.2 (3) |
O33—Al9—O36 | 109.8 (3) | O79—P17—O80iv | 109.0 (3) |
O37—Al10—O38iv | 110.4 (3) | O72—P18—O73v | 110.1 (3) |
O37—Al10—O45iii | 110.2 (3) | O72—P18—O74vii | 109.0 (3) |
O37—Al10—O46 | 108.7 (3) | O72—P18—O81 | 109.4 (3) |
O38iv—Al10—O45iii | 108.9 (3) | O73v—P18—O74vii | 108.9 (3) |
O38iv—Al10—O46 | 109.1 (3) | O73v—P18—O81 | 110.0 (3) |
O45iii—Al10—O46 | 109.5 (3) | O74vii—P18—O81 | 109.3 (3) |
O39—Al11—O40 | 109.1 (3) | O82—P19—O85 | 109.1 (3) |
O39—Al11—O41 | 110.0 (3) | O82—P19—O86ii | 109.7 (3) |
O39—Al11—O47 | 109.5 (3) | O82—P19—O87 | 109.2 (3) |
O40—Al11—O41 | 109.1 (3) | O85—P19—O86ii | 108.7 (3) |
O40—Al11—O47 | 109.6 (3) | O85—P19—O87 | 110.0 (3) |
O41—Al11—O47 | 109.5 (3) | O86ii—P19—O87 | 110.0 (3) |
O42—Al12—O43 | 109.6 (3) | O83—P20—O88 | 108.7 (3) |
O42—Al12—O44iv | 109.8 (3) | O83—P20—O89 | 108.3 (3) |
O42—Al12—O48 | 109.9 (3) | O83—P20—O90 | 110.4 (3) |
O43—Al12—O44iv | 109.1 (3) | O88—P20—O89 | 109.4 (3) |
O43—Al12—O48 | 109.4 (3) | O88—P20—O90 | 110.2 (3) |
O44iv—Al12—O48 | 109.0 (3) | O89—P20—O90 | 109.9 (3) |
O49—Al13—O50 | 109.3 (3) | O84—P21—O91 | 109.9 (3) |
O49—Al13—O51 | 109.8 (3) | O84—P21—O92 | 108.4 (3) |
O49—Al13—O58 | 109.3 (3) | O84—P21—O93 | 109.8 (3) |
O50—Al13—O51 | 109.6 (3) | O91—P21—O92 | 108.4 (3) |
O50—Al13—O58 | 109.4 (3) | O91—P21—O93 | 110.0 (3) |
O51—Al13—O58 | 109.4 (3) | O92—P21—O93 | 110.4 (3) |
O52ii—Al14—O53 | 109.7 (3) | O3viii—P22—O4viii | 110.0 (3) |
O52ii—Al14—O54 | 110.0 (3) | O3viii—P22—O5viii | 110.3 (3) |
O52ii—Al14—O59 | 109.3 (3) | O3viii—P22—O94 | 109.6 (3) |
O53—Al14—O54 | 110.0 (3) | O4viii—P22—O5viii | 109.1 (3) |
O53—Al14—O59 | 108.7 (3) | O4viii—P22—O94 | 108.9 (3) |
O54—Al14—O59 | 109.2 (3) | O5viii—P22—O94 | 109.0 (3) |
O55—Al15—O56 | 109.4 (3) | O6viii—P23—O7ix | 110.0 (3) |
O55—Al15—O57 | 109.7 (3) | O6viii—P23—O8viii | 110.2 (3) |
O55—Al15—O60 | 109.5 (3) | O6viii—P23—O95 | 109.5 (3) |
O56—Al15—O57 | 109.4 (3) | O7ix—P23—O8viii | 108.9 (3) |
O56—Al15—O60 | 109.7 (3) | O7ix—P23—O95 | 109.3 (3) |
O57—Al15—O60 | 109.2 (3) | O8viii—P23—O95 | 108.8 (3) |
O61ii—Al16—O62 | 108.8 (3) | O1x—P24—O2xi | 108.7 (3) |
O61ii—Al16—O69iii | 109.4 (3) | O1x—P24—O9viii | 110.3 (3) |
O61ii—Al16—O70 | 108.8 (3) | O1x—P24—O96 | 111.0 (3) |
O62—Al16—O69iii | 110.4 (3) | O2xi—P24—O9viii | 109.5 (3) |
O62—Al16—O70 | 109.3 (3) | O2xi—P24—O96 | 108.1 (3) |
O69iii—Al16—O70 | 110.1 (3) | O9viii—P24—O96 | 109.2 (3) |
O63—Al17—O64 | 110.5 (3) | Al1—O1—P24xii | 145.0 (4) |
O63—Al17—O65 | 110.0 (3) | Al1—O2—P24xiii | 145.1 (5) |
O63—Al17—O71 | 109.2 (3) | Al1—O3—P22xiv | 145.6 (7) |
O64—Al17—O65 | 109.4 (3) | Al2iv—O4—P22xiv | 143.8 (5) |
O64—Al17—O71 | 108.9 (3) | Al2—O5—P22xiv | 143.5 (4) |
O65—Al17—O71 | 108.8 (3) | Al2—O6—P23xiv | 157.6 (8) |
O66—Al18—O67ii | 110.0 (3) | Al3—O7—P23xv | 142.8 (4) |
O66—Al18—O68 | 109.8 (3) | Al3—O8—P23xiv | 142.9 (5) |
O66—Al18—O72 | 109.6 (3) | Al3—O9—P24xiv | 148.5 (7) |
O67ii—Al18—O68 | 108.8 (3) | Al1—O10—P1 | 150.1 (8) |
O67ii—Al18—O72 | 109.8 (3) | Al2—O11—P2 | 149.5 (6) |
O68—Al18—O72 | 108.9 (3) | Al3—O12—P3 | 152.1 (7) |
O73—Al19—O74 | 108.8 (3) | Al4iv—O13—P1 | 151.3 (6) |
O73—Al19—O75 | 109.7 (3) | Al4—O14—P1 | 138.6 (5) |
O73—Al19—O82 | 109.6 (3) | Al5—O15—P1 | 159.0 (8) |
O74—Al19—O75 | 109.9 (3) | Al5—O16—P2iv | 144.4 (5) |
O74—Al19—O82 | 109.7 (3) | Al5—O17—P2 | 142.6 (4) |
O75—Al19—O82 | 109.1 (3) | Al6—O18—P2 | 143.2 (7) |
O76—Al20—O77iv | 108.9 (3) | Al6iv—O19—P3 | 138.7 (5) |
O76—Al20—O78 | 110.4 (3) | Al6—O20—P3 | 142.3 (5) |
O76—Al20—O83 | 109.4 (3) | Al4xvi—O21—P3 | 151.6 (4) |
O77iv—Al20—O78 | 109.9 (3) | Al4—O22—P4 | 144.1 (6) |
O77iv—Al20—O83 | 109.3 (3) | Al5—O23—P5 | 166.2 (9) |
O78—Al20—O83 | 109.0 (3) | Al6—O24—P6 | 142.1 (6) |
O79—Al21—O80 | 109.6 (3) | Al7—O25—P6xvii | 145.6 (5) |
O79—Al21—O81 | 109.3 (3) | Al7iv—O26—P6xvii | 143.3 (4) |
O79—Al21—O84 | 109.0 (3) | Al7—O27—P4 | 143.0 (6) |
O80—Al21—O81 | 110.2 (3) | Al8—O28—P4 | 141.3 (5) |
O80—Al21—O84 | 109.4 (3) | Al8—O29—P4iv | 146.9 (5) |
O81—Al21—O84 | 109.4 (3) | Al8—O30—P5 | 167.5 (7) |
O85—Al22—O86 | 109.3 (3) | Al9—O31—P5 | 142.8 (4) |
O85—Al22—O93iii | 110.1 (3) | Al9—O32—P5i | 143.1 (4) |
O85—Al22—O94 | 108.9 (3) | Al9—O33—P6 | 142.1 (6) |
O86—Al22—O93iii | 109.9 (3) | Al7—O34—P7 | 155.1 (6) |
O86—Al22—O94 | 109.1 (3) | Al8—O35—P8 | 156.7 (7) |
O93iii—Al22—O94 | 109.5 (3) | Al9—O36—P9 | 149.3 (6) |
O87—Al23—O88 | 110.4 (3) | Al10—O37—P7 | 138.2 (5) |
O87—Al23—O89ii | 109.8 (3) | Al10i—O38—P7 | 147.2 (5) |
O87—Al23—O95 | 109.4 (3) | Al11—O39—P7 | 174.4 (8) |
O88—Al23—O89ii | 109.7 (3) | Al11—O40—P8 | 141.6 (5) |
O88—Al23—O95 | 109.1 (3) | Al11—O41—P8i | 140.7 (4) |
O89ii—Al23—O95 | 108.4 (3) | Al12—O42—P8 | 140.8 (6) |
O90—Al24—O91 | 109.9 (3) | Al12—O43—P9 | 140.0 (4) |
O90—Al24—O92iv | 110.0 (3) | Al12i—O44—P9 | 137.0 (4) |
O90—Al24—O96 | 110.0 (3) | Al10xvi—O45—P9 | 168.6 (6) |
O91—Al24—O92iv | 108.7 (3) | Al10—O46—P10 | 137.6 (5) |
O91—Al24—O96 | 110.2 (3) | Al11—O47—P11 | 169.8 (8) |
O92iv—Al24—O96 | 108.1 (3) | Al12—O48—P12 | 130.5 (5) |
O10—P1—O13 | 109.0 (3) | Al13—O49—P12xviii | 141.2 (4) |
O10—P1—O14 | 110.0 (3) | Al13—O50—P12xvii | 144.8 (5) |
O10—P1—O15 | 109.4 (3) | Al13—O51—P10 | 157.5 (8) |
O13—P1—O14 | 108.1 (3) | Al14iv—O52—P10 | 143.2 (5) |
O13—P1—O15 | 110.2 (3) | Al14—O53—P10 | 143.3 (5) |
O14—P1—O15 | 110.2 (3) | Al14—O54—P11 | 158.7 (9) |
O11—P2—O16ii | 108.6 (3) | Al15—O55—P11iv | 141.2 (5) |
O11—P2—O17 | 109.1 (3) | Al15—O56—P11 | 141.3 (4) |
O11—P2—O18 | 110.0 (3) | Al15—O57—P12 | 142.8 (6) |
O16ii—P2—O17 | 109.1 (3) | Al13—O58—P13 | 148.9 (7) |
O16ii—P2—O18 | 109.7 (3) | Al14—O59—P14 | 149.2 (6) |
O17—P2—O18 | 110.4 (3) | Al15—O60—P15 | 150.5 (6) |
O12—P3—O19 | 108.6 (3) | Al16iv—O61—P13 | 140.9 (5) |
O12—P3—O20 | 109.1 (3) | Al16—O62—P13 | 142.6 (5) |
O12—P3—O21 | 109.7 (3) | Al17—O63—P13 | 156.9 (7) |
O19—P3—O20 | 108.4 (3) | Al17—O64—P14iv | 141.0 (4) |
O19—P3—O21 | 110.2 (3) | Al17—O65—P14 | 144.1 (5) |
O20—P3—O21 | 110.7 (3) | Al18—O66—P14 | 150.8 (8) |
O22—P4—O27 | 108.8 (3) | Al18iv—O67—P15 | 142.0 (5) |
O22—P4—O28 | 109.2 (3) | Al18—O68—P15 | 140.4 (5) |
O22—P4—O29ii | 109.9 (3) | Al16xvi—O69—P15 | 153.6 (5) |
O27—P4—O28 | 109.8 (3) | Al16—O70—P16 | 149.4 (7) |
O27—P4—O29ii | 110.0 (3) | Al17—O71—P17 | 173.5 (7) |
O28—P4—O29ii | 109.2 (3) | Al18—O72—P18 | 148.2 (7) |
O23—P5—O30 | 110.0 (3) | Al19—O73—P18xvii | 143.7 (4) |
O23—P5—O31 | 109.3 (3) | Al19—O74—P18xix | 144.7 (5) |
O23—P5—O32iv | 108.5 (3) | Al19—O75—P16 | 146.9 (7) |
O30—P5—O31 | 109.7 (3) | Al20—O76—P16 | 144.4 (5) |
O30—P5—O32iv | 110.0 (3) | Al20i—O77—P16 | 144.0 (4) |
O31—P5—O32iv | 109.3 (3) | Al20—O78—P17 | 158.1 (8) |
O24—P6—O25v | 109.0 (3) | Al21—O79—P17 | 142.1 (4) |
O24—P6—O26v | 109.3 (3) | Al21—O80—P17i | 141.9 (4) |
O24—P6—O33 | 109.3 (3) | Al21—O81—P18 | 148.5 (7) |
O25v—P6—O26v | 109.2 (3) | Al19—O82—P19 | 153.3 (8) |
O25v—P6—O33 | 109.9 (3) | Al20—O83—P20 | 153.7 (7) |
O26v—P6—O33 | 110.2 (3) | Al21—O84—P21 | 149.4 (7) |
O34—P7—O37 | 109.7 (3) | Al22—O85—P19 | 140.1 (5) |
O34—P7—O38 | 109.1 (3) | Al22—O86—P19iv | 139.1 (5) |
O34—P7—O39 | 108.8 (3) | Al23—O87—P19 | 156.5 (8) |
O37—P7—O38 | 109.8 (3) | Al23—O88—P20 | 142.4 (4) |
O37—P7—O39 | 110.2 (3) | Al23iv—O89—P20 | 142.2 (4) |
O38—P7—O39 | 109.2 (3) | Al24—O90—P20 | 154.3 (9) |
O35—P8—O40 | 110.1 (3) | Al24—O91—P21 | 141.8 (4) |
O35—P8—O41iv | 109.3 (3) | Al24i—O92—P21 | 142.1 (5) |
O35—P8—O42 | 109.9 (3) | Al22xvi—O93—P21 | 152.9 (5) |
O40—P8—O41iv | 109.1 (3) | Al22—O94—P22 | 147.4 (7) |
O40—P8—O42 | 109.2 (3) | Al23—O95—P23 | 175.1 (8) |
O41iv—P8—O42 | 109.3 (3) | Al24—O96—P24 | 149.0 (7) |
Symmetry codes: (i) x, y−4, z; (ii) x, y+1, z; (iii) x, −y+1, z−1/2; (iv) x, y−1, z; (v) x, −y+1, z+1/2; (vi) x, −y, z+1/2; (vii) x, −y+2, z+1/2; (viii) x+1, y, z; (ix) x+1, y+1, z; (x) x+1, −y, z+1/2; (xi) x+1, −y+1, z+1/2; (xii) x−1, −y, z−1/2; (xiii) x−1, −y+1, z−1/2; (xiv) x−1, y, z; (xv) x−1, y−1, z; (xvi) x, −y−4, z+1/2; (xvii) x, −y−4, z−1/2; (xviii) x, −y, z−1/2; (xix) x, −y−3, z−1/2. |
Experimental details
(triclinic-AlPO4) | (monoclinic-AlPO4) | |
Crystal data | ||
Chemical formula | AlPO4 | AlPO4 |
Mr | 121.95 | 121.95 |
Crystal system, space group | Triclinic, F1 | Monoclinic, Pc |
Temperature (K) | 295 | 295 |
a, b, c (Å) | 10.0132 (4), 17.3635 (6), 82.496 (3) | 37.3863 (16), 5.0455 (2), 26.2217 (10) |
α, β, γ (°) | 90.006 (8), 90.026 (4), 89.983 (5) | 90, 117.8164 (13), 90 |
V (Å3) | 14343.2 (9) | 4374.7 (4) |
Z | 160 | 48 |
Radiation type | Cu Kα1, λ = 1.540562 Å | Cu Kα1, λ = 1.540562 Å |
µ (mm−1) | 8.16 | 8.03 |
Specimen shape, size (mm) | Cylinder, 10 × 0.5 | Cylinder, ? × ? × ? |
Data collection | ||
Diffractometer | Siemens D5000 diffractometer | Siemens D5000 diffractometer |
Specimen mounting | 0.5 mm glass capillary | 0.5 mm glass capillary |
Data collection mode | Transmission | Transmission |
Scan method | Step | Step |
2θ values (°) | 2θmin = 10 2θmax = 90 2θstep = 0.008 | 2θmin = 15 2θmax = 85 2θstep = 0.008 |
Refinement | ||
R factors and goodness of fit | Rp = 0.016, Rwp = 0.022, Rexp = 0.012, χ2 = 4.666 | Rp = 0.017, Rwp = 0.023, Rexp = 0.015, χ2 = 3.204 |
No. of data points | 10294 | 8995 |
No. of parameters | 745 | 459 |
No. of restraints | ? | ? |
Computer programs: DIFFRAC-AT V3.0), GSAS (Larson & von Dreele, 1994), GSAS, WATOMS 3.0 (E. Dowty, 1994), WINWORD 6.0.
AlPO4 exhibits modifications with quartz, cristobalite and tridymite type of crystal structures like SiO2. The high-temperature forms cristobalite and tridymite persist metastably at ambient conditions. All three modifications undergo displacive phase transitions at elevated temperatures. Tridymite shows a sequence of transitions from the hexagonal high-temperature form over a pseudo-orthorhombic and an incommensurate monoclinic intermediate phase to monoclinic and triclinic (pseudo-orthorhombic) room-temperature modifications. Both low-temperature phases of AlPO4 tridymite co-exist and are often intergrown in the same crystal which additionally shows multiple transformation twinning (Löns et al., 1989). The monoclinic form can be transformed into the triclinic modification by mechanical stress, e.g. by grinding. This transformation can be partially reversed by reheating (Spiegel et al., 1990). In the case of SiO2, mechanically or thermally introduced stress leads to the transformation of monoclinic tridymite to another monoclinic phase which has an incommensurate displacive modulation. This phase has not been found for AlPO4 (Löns et al., 1989).
The present structure refinements were carried out as part of a study of the phase-transition behaviour of different forms of tridymite. The framework structure of tridymite consists of corner-sharing tetrahedra which form layers with six-membered rings of tetrahedra. Antiparallel layers are stacked in the direction of the hexagonal (or pseudo-hexagonal) c axis in a two-layer sequence. In the average structure of hexagonal high-temperature tridymite, the shape of the rings is hexagonal. The structure is dynamically disordered through thermal vibrations of the stiff tetrahedra. Upon cooling, several rigid unit modes (Pryde & Dove, 1998; Kihara, 1995) successively condense and form various intermediate and low-temperature phases by co-operative rotations and shifts of the tetrahedra. Viewed along the pseudo-hexagonal c axis, all rings of tetrahedra are distorted to oval shapes in triclinic low tridymite (space group F1) forming a 2 x 2 x 10 superstructure with respect to hexagonal high tridymite (in orthohexagonal setting). In monoclinic low tridymite, rings with oval and ditrigonal shapes occur. The ordered cation distribution leads to a doubling of the a axis with respect to monoclinic silica tridymite and loss of the C-centring (space groups: Pc for AlPO4 and Cc for SiO2 tridymite). The average intertetrahedral Al—O—P angles are 147.4° (σ = 7.8) in triclinic and 147.6° (σ = 8.6) in monoclinic AlPO4 tridymites compared with 180° in the average structure of hexagonal high tridymite. The corresponding Si—O—Si angles are 150.0° (σ = 8.1) in monoclinic (Baur, 1977) and 147.3° (σ = 5.0) in triclinic silica tridymites. The calculated density of triclinic AlPO4 tridymite is slightly higher (2.25 Mg m-3) than that of monoclinic tridymite (2.22 Mg m-3) so that the triclinic form might be considered as the more stable modification at low temperatures.