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Monoclinic and triclinic (pseudo-orthorhombic) AlPO4 tridymites have been refined from X-ray powder diffraction data using the silica analogues as starting models. The framework structures of both forms of tridymite are made up of six-membered rings of tetrahedra which differ in the distortion patterns of the ring shapes. Ordered occupation of alternate tetrahedra by Al and P leads to a doubling of the a lattice parameter for monoclinic AlPO4 tridymite (space group Pc) and loss of the C-centring with respect to the isotypic silica tridymite (space group Cc). Triclinic AlPO4 tridymite was refined in the same space group (F1) as the SiO2 analogue.
Supporting information
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.
(triclinic-AlPO4) aluminium phosphate
top
Crystal data top
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 |
Data collection top
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 top
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 | |
Crystal data top
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)° | |
Data collection top
Siemens D5000 diffractometer | Scan method: step |
Specimen mounting: 0.5 mm glass capillary | 2θmin = 10°, 2θmax = 90°, 2θstep = 0.008° |
Data collection mode: transmission | |
Refinement top
Rp = 0.016 | χ2 = 4.666 |
Rwp = 0.022 | 10294 data points |
Rexp = 0.012 | 745 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | 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)* | |
Geometric parameters (Å, º) top
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. |
(monoclinic-AlPO4) aluminium phosphate
top
Crystal data top
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 | |
Data collection top
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 top
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 | |
Crystal data top
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)° | |
Data collection top
Siemens D5000 diffractometer | Scan method: step |
Specimen mounting: 0.5 mm glass capillary | 2θmin = 15°, 2θmax = 85°, 2θstep = 0.008° |
Data collection mode: transmission | |
Refinement top
Rp = 0.017 | χ2 = 3.204 |
Rwp = 0.023 | 8995 data points |
Rexp = 0.015 | 459 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | 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)* | |
Geometric parameters (Å, º) top
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 | ? | ? |
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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.