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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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270199015164/br1269sup1.cif
Contains datablocks alpo4, triclinic-AlPO4, monoclinic-AlPO4

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108270199015164/br1269triclinic-AlPO4sup3.rtv
Contains datablock triclinic-AlPO4

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108270199015164/br1269monoclinic-AlPO4sup2.rtv
Contains datablock monoclinic-AlPO4

Comment top

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.

Experimental top

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.

Refinement top

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.

Computing details top

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.

Figures top
[Figure 1] Fig. 1. Polyhedral representation of hexagonal, triclinic and monoclinic AlPO4 tridymites (from top to bottom). The AlO4 tetrahedra are white and the PO4 tetrahedra are shaded gray. The structure of hexagonal high tridymite is projected along the c axis, and those of triclinic and monoclinic low tridymite in corresponding orientation along their pseudo-hexagonal axis.
[Figure 2] Fig. 2. Comparison of observed (crosses) and calculated (solid line) intensities for triclinic (top) and monoclinic (bottom) AlPO4 tridymites. The difference patterns appear below. Reflection positions are indicated by markers.
(triclinic-AlPO4) aluminium phosphate top
Crystal data top
AlPO4Z = 160
Mr = 121.95F(000) = 9600
Triclinic, F1Dx = 2.259 (1) Mg m3
a = 10.0132 (4) ÅCu Kα1 radiation, λ = 1.540562 Å
b = 17.3635 (6) ŵ = 8.16 mm1
c = 82.496 (3) ÅT = 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) Å3Specimen preparation: Prepared at 1273 K
Data collection top
Siemens D5000
diffractometer
Data collection mode: transmission
Radiation source: sealed X-ray tubeScan method: step
Primary Ge(111) monochromator2θmin = 10°, 2θmax = 90°, 2θstep = 0.008°
Specimen mounting: 0.5 mm glass capillary
Refinement top
Refinement on InetProfile function: pseudo-Voigt
Least-squares matrix: full with fixed elements per cycle745 parameters
Rp = 0.016960 constraints
Rwp = 0.0221/[Y(obs)]**1/2
Rexp = 0.012(Δ/σ)max = 0.01
χ2 = 4.666Background function: power series in Q**2n/n! and n!/Q**2n
10294 data pointsPreferred orientation correction: none
Excluded region(s): none
Crystal data top
AlPO4γ = 89.983 (5)°
Mr = 121.95V = 14343.2 (9) Å3
Triclinic, F1Z = 160
a = 10.0132 (4) ÅCu Kα1 radiation, λ = 1.540562 Å
b = 17.3635 (6) ŵ = 8.16 mm1
c = 82.496 (3) ÅT = 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 capillary2θmin = 10°, 2θmax = 90°, 2θstep = 0.008°
Data collection mode: transmission
Refinement top
Rp = 0.016χ2 = 4.666
Rwp = 0.02210294 data points
Rexp = 0.012745 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Al10.06049 (1)0.03633 (1)0.03414 (1)0.0232 (4)*
Al20.5757 (15)0.0172 (11)0.03520 (19)0.0232 (4)*
Al30.2997 (16)0.2692 (8)0.03020 (16)0.0232 (4)*
Al40.7675 (18)0.2910 (7)0.02901 (18)0.0232 (4)*
Al50.0315 (18)0.1982 (10)0.07922 (17)0.0232 (4)*
Al60.5327 (17)0.1982 (11)0.08159 (18)0.0232 (4)*
Al70.3033 (19)0.4363 (11)0.08490 (16)0.0232 (4)*
Al80.807 (2)0.4374 (11)0.08388 (17)0.0232 (4)*
Al90.1286 (19)0.0435 (11)0.1293 (2)0.0232 (4)*
Al100.6316 (18)0.0425 (12)0.13086 (18)0.0232 (4)*
Al110.302 (2)0.2784 (13)0.13453 (18)0.0232 (4)*
Al120.8076 (19)0.2847 (13)0.13470 (18)0.0232 (4)*
Al130.030 (2)0.2075 (12)0.18569 (19)0.0232 (4)*
Al140.545 (2)0.1737 (11)0.18511 (18)0.0232 (4)*
Al150.334 (2)0.4367 (10)0.1783 (2)0.0232 (4)*
Al160.800 (2)0.4590 (12)0.17974 (18)0.0232 (4)*
Al170.125 (2)0.0270 (12)0.2322 (2)0.0232 (4)*
Al180.627 (2)0.0240 (12)0.2326 (2)0.0232 (4)*
Al190.289 (2)0.2938 (11)0.23313 (19)0.0232 (4)*
Al200.784 (2)0.2886 (11)0.2331 (2)0.0232 (4)*
Al210.016 (2)0.1929 (11)0.2780 (2)0.0232 (4)*
Al220.479 (2)0.1909 (11)0.27885 (19)0.0232 (4)*
Al230.302 (2)0.4464 (13)0.28590 (18)0.0232 (4)*
Al240.810 (2)0.4431 (12)0.2849 (2)0.0232 (4)*
Al250.070 (2)0.0357 (12)0.3339 (2)0.0232 (4)*
Al260.595 (2)0.0239 (13)0.33441 (18)0.0232 (4)*
Al270.2997 (19)0.2516 (11)0.3308 (2)0.0232 (4)*
Al280.777 (2)0.2812 (12)0.3302 (2)0.0232 (4)*
Al290.0424 (19)0.2030 (13)0.38425 (18)0.0232 (4)*
Al300.546 (2)0.1977 (13)0.38475 (19)0.0232 (4)*
Al310.3750 (18)0.4405 (12)0.3798 (2)0.0232 (4)*
Al320.8739 (19)0.4441 (12)0.37885 (18)0.0232 (4)*
Al330.076 (2)0.0448 (11)0.42886 (15)0.0232 (4)*
Al340.5456 (19)0.0167 (12)0.4309 (2)0.0232 (4)*
Al350.296 (2)0.3053 (11)0.43474 (17)0.0232 (4)*
Al360.7721 (19)0.2763 (13)0.43386 (17)0.0232 (4)*
Al370.0122 (19)0.1853 (12)0.48152 (17)0.0232 (4)*
Al380.5269 (19)0.1965 (12)0.48214 (16)0.0232 (4)*
Al390.3650 (17)0.4484 (12)0.48345 (17)0.0232 (4)*
Al400.8579 (17)0.4527 (12)0.48264 (17)0.0232 (4)*
P10.0202 (15)0.1969 (5)0.02014 (17)0.0232 (4)*
P20.5389 (18)0.1795 (10)0.01865 (17)0.0232 (4)*
P30.3268 (10)0.4356 (7)0.01971 (15)0.0232 (4)*
P40.8122 (11)0.4635 (9)0.02071 (17)0.0232 (4)*
P50.0537 (19)0.0241 (10)0.07248 (9)0.0232 (4)*
P60.554 (2)0.0284 (11)0.0727 (2)0.0232 (4)*
P70.2840 (17)0.2781 (11)0.06730 (15)0.0232 (4)*
P80.7766 (18)0.2748 (11)0.06700 (17)0.0232 (4)*
P90.053 (2)0.2092 (13)0.11674 (17)0.0232 (4)*
P100.555 (2)0.2089 (13)0.11910 (17)0.0232 (4)*
P110.3796 (19)0.4451 (11)0.12281 (17)0.0232 (4)*
P120.8810 (18)0.4490 (11)0.12156 (19)0.0232 (4)*
P130.058 (2)0.0523 (11)0.1671 (2)0.0232 (4)*
P140.572 (2)0.0188 (12)0.16748 (18)0.0232 (4)*
P150.3037 (19)0.2616 (11)0.1716 (2)0.0232 (4)*
P160.777 (2)0.2862 (11)0.17296 (19)0.0232 (4)*
P170.037 (2)0.1982 (11)0.2237 (2)0.0232 (4)*
P180.530 (2)0.1936 (11)0.22307 (19)0.0232 (4)*
P190.375 (2)0.4539 (12)0.21658 (19)0.0232 (4)*
P200.875 (2)0.4505 (12)0.21783 (17)0.0232 (4)*
P210.058 (2)0.0190 (12)0.2692 (2)0.0232 (4)*
P220.560 (2)0.0203 (12)0.26936 (19)0.0232 (4)*
P230.233 (2)0.2883 (11)0.27014 (19)0.0232 (4)*
P240.733 (2)0.2842 (11)0.2703 (2)0.0232 (4)*
P250.024 (2)0.1908 (12)0.31706 (19)0.0232 (4)*
P260.549 (2)0.1759 (12)0.31664 (17)0.0232 (4)*
P270.349 (2)0.4289 (11)0.3232 (2)0.0232 (4)*
P280.826 (2)0.4564 (13)0.3227 (2)0.0232 (4)*
P290.1209 (19)0.0377 (12)0.3718 (2)0.0232 (4)*
P300.6275 (19)0.0375 (12)0.37072 (19)0.0232 (4)*
P310.2964 (19)0.2727 (13)0.36849 (19)0.0232 (4)*
P320.790 (2)0.2757 (13)0.36780 (19)0.0232 (4)*
P330.0503 (18)0.2206 (12)0.42176 (18)0.0232 (4)*
P340.5205 (19)0.1906 (11)0.4229 (2)0.0232 (4)*
P350.322 (2)0.4603 (12)0.41716 (17)0.0232 (4)*
P360.805 (2)0.4321 (12)0.41686 (17)0.0232 (4)*
P370.1037 (19)0.0196 (12)0.46720 (14)0.0232 (4)*
P380.6151 (16)0.0302 (12)0.46913 (19)0.0232 (4)*
P390.2685 (18)0.2842 (12)0.47221 (17)0.0232 (4)*
P400.775 (2)0.2855 (12)0.47118 (17)0.0232 (4)*
O10.0931 (17)0.0291 (10)0.05470 (6)0.0232 (4)*
O20.596 (2)0.0446 (13)0.0553 (2)0.0232 (4)*
O30.260 (2)0.2995 (13)0.04965 (15)0.0232 (4)*
O40.731 (2)0.2853 (14)0.04953 (17)0.0232 (4)*
O50.018 (2)0.2280 (12)0.09919 (17)0.0232 (4)*
O60.516 (2)0.2264 (13)0.10163 (17)0.0232 (4)*
O70.340 (2)0.4290 (12)0.10535 (17)0.0232 (4)*
O80.851 (2)0.4270 (13)0.10408 (19)0.0232 (4)*
O90.102 (2)0.0641 (12)0.1496 (2)0.0232 (4)*
O100.594 (2)0.0576 (13)0.15115 (18)0.0232 (4)*
O110.251 (2)0.2623 (13)0.1543 (2)0.0232 (4)*
O120.783 (2)0.2649 (12)0.15510 (19)0.0232 (4)*
O130.007 (2)0.1832 (13)0.20588 (19)0.0232 (4)*
O140.497 (2)0.1809 (13)0.20525 (19)0.0232 (4)*
O150.340 (3)0.4599 (13)0.19867 (19)0.0232 (4)*
O160.852 (2)0.4598 (13)0.19973 (18)0.0232 (4)*
O170.100 (2)0.0031 (12)0.2520 (2)0.0232 (4)*
O180.620 (2)0.0008 (12)0.2530 (2)0.0232 (4)*
O190.269 (2)0.3188 (11)0.25337 (19)0.0232 (4)*
O200.756 (2)0.3141 (12)0.25315 (19)0.0232 (4)*
O210.002 (2)0.1900 (14)0.2989 (2)0.0232 (4)*
O220.489 (2)0.1803 (13)0.29970 (19)0.0232 (4)*
O230.352 (2)0.4589 (13)0.30589 (19)0.0232 (4)*
O240.861 (2)0.4578 (14)0.3047 (2)0.0232 (4)*
O250.082 (3)0.0566 (13)0.3544 (2)0.0232 (4)*
O260.599 (2)0.0657 (13)0.35351 (19)0.0232 (4)*
O270.254 (2)0.2579 (14)0.3510 (2)0.0232 (4)*
O280.746 (2)0.2594 (13)0.3504 (2)0.0232 (4)*
O290.001 (2)0.2172 (14)0.40441 (18)0.0232 (4)*
O300.509 (2)0.2125 (13)0.4051 (2)0.0232 (4)*
O310.338 (2)0.4274 (13)0.40020 (19)0.0232 (4)*
O320.856 (3)0.4310 (13)0.39953 (18)0.0232 (4)*
O330.074 (2)0.0186 (14)0.44910 (15)0.0232 (4)*
O340.592 (2)0.0169 (13)0.4511 (2)0.0232 (4)*
O350.242 (2)0.3071 (13)0.45470 (18)0.0232 (4)*
O360.739 (2)0.3046 (14)0.45366 (18)0.0232 (4)*
O370.026 (2)0.1780 (13)0.50199 (16)0.0232 (4)*
O380.494 (2)0.1783 (13)0.50240 (16)0.0232 (4)*
O390.3710 (18)0.4734 (12)0.50382 (17)0.0232 (4)*
O400.819 (2)0.4708 (11)0.50283 (16)0.0232 (4)*
O410.0490 (15)0.0358 (7)0.0284 (2)0.0232 (4)*
O420.2087 (11)0.0266 (8)0.0235 (2)0.0232 (4)*
O430.4236 (13)0.0295 (14)0.0332 (2)0.0232 (4)*
O440.7037 (15)0.0443 (14)0.0296 (3)0.0232 (4)*
O450.0100 (13)0.1257 (5)0.0303 (2)0.0232 (4)*
O460.580 (3)0.0979 (11)0.0230 (2)0.0232 (4)*
O470.069 (2)0.2630 (6)0.0256 (3)0.0232 (4)*
O480.1663 (17)0.2186 (9)0.0222 (3)0.0232 (4)*
O490.439 (2)0.2097 (14)0.03101 (17)0.0232 (4)*
O500.661 (2)0.2311 (12)0.0183 (2)0.0232 (4)*
O510.335 (2)0.3481 (7)0.01806 (18)0.0232 (4)*
O520.7463 (19)0.3850 (8)0.0223 (3)0.0232 (4)*
O530.054 (2)0.0371 (11)0.0744 (3)0.0232 (4)*
O540.177 (2)0.0033 (14)0.08230 (14)0.0232 (4)*
O550.445 (3)0.0331 (12)0.0729 (3)0.0232 (4)*
O560.676 (2)0.0025 (15)0.0822 (3)0.0232 (4)*
O570.005 (2)0.1007 (10)0.0780 (2)0.0232 (4)*
O580.494 (2)0.1012 (11)0.0800 (3)0.0232 (4)*
O590.0770 (18)0.2512 (14)0.0673 (2)0.0232 (4)*
O600.1929 (18)0.2118 (12)0.0722 (3)0.0232 (4)*
O610.4281 (18)0.2527 (14)0.0694 (2)0.0232 (4)*
O620.6957 (18)0.2113 (13)0.0751 (3)0.0232 (4)*
O630.252 (2)0.3467 (13)0.0780 (2)0.0232 (4)*
O640.755 (2)0.3489 (13)0.0764 (3)0.0232 (4)*
O650.0262 (18)0.0322 (13)0.1235 (3)0.0232 (4)*
O660.2938 (19)0.0170 (13)0.1265 (3)0.0232 (4)*
O670.5273 (18)0.0282 (14)0.1231 (3)0.0232 (4)*
O680.7958 (18)0.0116 (14)0.1293 (2)0.0232 (4)*
O690.093 (3)0.1248 (13)0.1179 (2)0.0232 (4)*
O700.611 (3)0.1275 (14)0.1202 (2)0.0232 (4)*
O710.066 (3)0.2254 (17)0.1275 (2)0.0232 (4)*
O720.170 (3)0.2607 (17)0.1216 (3)0.0232 (4)*
O730.433 (3)0.2167 (16)0.1300 (2)0.0232 (4)*
O740.662 (2)0.2669 (16)0.1241 (3)0.0232 (4)*
O750.355 (3)0.3731 (13)0.1329 (2)0.0232 (4)*
O760.852 (3)0.3805 (13)0.1325 (2)0.0232 (4)*
O770.047 (3)0.0108 (15)0.1679 (3)0.0232 (4)*
O780.179 (3)0.0295 (12)0.1773 (3)0.0232 (4)*
O790.435 (2)0.0196 (18)0.1675 (2)0.0232 (4)*
O800.678 (3)0.0427 (12)0.1703 (3)0.0232 (4)*
O810.002 (3)0.1276 (14)0.1736 (3)0.0232 (4)*
O820.584 (3)0.0784 (12)0.18091 (19)0.0232 (4)*
O830.085 (2)0.2784 (12)0.1805 (3)0.0232 (4)*
O840.190 (2)0.2424 (19)0.1832 (2)0.0232 (4)*
O850.412 (3)0.2000 (12)0.1728 (2)0.0232 (4)*
O860.680 (3)0.2332 (15)0.1816 (2)0.0232 (4)*
O870.365 (2)0.3391 (11)0.1758 (3)0.0232 (4)*
O880.734 (2)0.3700 (12)0.1747 (3)0.0232 (4)*
O890.021 (2)0.0241 (16)0.2193 (3)0.0232 (4)*
O900.290 (2)0.0088 (14)0.2269 (2)0.0232 (4)*
O910.522 (2)0.0353 (16)0.2216 (3)0.0232 (4)*
O920.789 (2)0.0114 (14)0.2259 (2)0.0232 (4)*
O930.094 (3)0.1249 (13)0.2310 (3)0.0232 (4)*
O940.580 (3)0.1192 (13)0.2305 (3)0.0232 (4)*
O950.093 (2)0.2185 (13)0.2323 (3)0.0232 (4)*
O960.137 (2)0.2638 (13)0.2253 (3)0.0232 (4)*
O970.404 (2)0.2192 (13)0.2319 (2)0.0232 (4)*
O980.638 (2)0.2550 (15)0.2246 (3)0.0232 (4)*
O990.349 (3)0.3726 (13)0.2225 (2)0.0232 (4)*
O1000.837 (3)0.3691 (13)0.2226 (2)0.0232 (4)*
O1010.069 (3)0.0262 (18)0.2732 (3)0.0232 (4)*
O1020.169 (3)0.0018 (16)0.2810 (3)0.0232 (4)*
O1030.437 (3)0.0300 (18)0.2719 (3)0.0232 (4)*
O1040.663 (3)0.0039 (16)0.2824 (2)0.0232 (4)*
O1050.031 (3)0.1050 (13)0.2699 (3)0.0232 (4)*
O1060.521 (3)0.1048 (13)0.2695 (3)0.0232 (4)*
O1070.180 (2)0.2130 (12)0.2729 (3)0.0232 (4)*
O1080.087 (2)0.2655 (14)0.2706 (3)0.0232 (4)*
O1090.318 (2)0.2171 (13)0.2738 (3)0.0232 (4)*
O1100.588 (2)0.2629 (14)0.2726 (3)0.0232 (4)*
O1110.262 (3)0.3505 (13)0.2827 (2)0.0232 (4)*
O1120.773 (3)0.3463 (12)0.2824 (2)0.0232 (4)*
O1130.021 (3)0.0484 (13)0.3315 (2)0.0232 (4)*
O1140.229 (3)0.0223 (13)0.3261 (3)0.0232 (4)*
O1150.452 (3)0.0310 (18)0.3326 (2)0.0232 (4)*
O1160.733 (3)0.0360 (14)0.3324 (3)0.0232 (4)*
O1170.006 (2)0.1115 (13)0.3240 (3)0.0232 (4)*
O1180.600 (3)0.0946 (15)0.3197 (2)0.0232 (4)*
O1190.064 (2)0.2509 (14)0.3251 (3)0.0232 (4)*
O1200.170 (2)0.2107 (15)0.3198 (2)0.0232 (4)*
O1210.441 (2)0.1939 (13)0.3291 (2)0.0232 (4)*
O1220.662 (3)0.2339 (18)0.3181 (2)0.0232 (4)*
O1230.336 (3)0.3418 (11)0.3231 (3)0.0232 (4)*
O1240.763 (2)0.3797 (13)0.3272 (3)0.0232 (4)*
O1250.0400 (18)0.0309 (14)0.3778 (3)0.0232 (4)*
O1260.2686 (18)0.0177 (14)0.3725 (3)0.0232 (4)*
O1270.5375 (19)0.0307 (14)0.3746 (3)0.0232 (4)*
O1280.7725 (18)0.0119 (14)0.3720 (3)0.0232 (4)*
O1290.092 (3)0.1078 (14)0.3822 (2)0.0232 (4)*
O1300.599 (3)0.1034 (14)0.3824 (2)0.0232 (4)*
O1310.094 (2)0.2228 (17)0.3721 (2)0.0232 (4)*
O1320.175 (2)0.2633 (17)0.3794 (3)0.0232 (4)*
O1330.405 (2)0.2152 (16)0.3732 (3)0.0232 (4)*
O1340.673 (2)0.2604 (17)0.3791 (3)0.0232 (4)*
O1350.350 (3)0.3545 (13)0.3697 (2)0.0232 (4)*
O1360.833 (3)0.3594 (13)0.3689 (2)0.0232 (4)*
O1370.077 (2)0.0244 (12)0.4199 (2)0.0232 (4)*
O1380.200 (3)0.0053 (17)0.4188 (2)0.0232 (4)*
O1390.422 (3)0.0520 (13)0.4282 (2)0.0232 (4)*
O1400.682 (2)0.0071 (19)0.4190 (2)0.0232 (4)*
O1410.105 (3)0.1430 (12)0.4271 (3)0.0232 (4)*
O1420.485 (2)0.1061 (12)0.4253 (3)0.0232 (4)*
O1430.0638 (19)0.245 (2)0.4328 (2)0.0232 (4)*
O1440.163 (2)0.2794 (12)0.4224 (2)0.0232 (4)*
O1450.426 (2)0.2406 (16)0.4328 (2)0.0232 (4)*
O1460.664 (2)0.2025 (12)0.4286 (3)0.0232 (4)*
O1470.348 (3)0.3973 (13)0.4296 (2)0.0232 (4)*
O1480.746 (3)0.3537 (15)0.4210 (2)0.0232 (4)*
O1490.0240 (19)0.0448 (13)0.47528 (19)0.0232 (4)*
O1500.2517 (19)0.0053 (16)0.4703 (2)0.0232 (4)*
O1510.5219 (18)0.0206 (15)0.4790 (3)0.0232 (4)*
O1520.7591 (17)0.0108 (16)0.4733 (3)0.0232 (4)*
O1530.062 (3)0.0966 (13)0.4743 (3)0.0232 (4)*
O1540.587 (2)0.1141 (13)0.4730 (3)0.0232 (4)*
O1550.130 (2)0.2172 (13)0.4714 (2)0.0232 (4)*
O1560.141 (2)0.2509 (15)0.4793 (2)0.0232 (4)*
O1570.380 (2)0.2250 (15)0.4727 (2)0.0232 (4)*
O1580.647 (2)0.2678 (13)0.4805 (3)0.0232 (4)*
O1590.308 (3)0.3547 (13)0.4819 (2)0.0232 (4)*
O1600.842 (3)0.3551 (13)0.4788 (2)0.0232 (4)*
Geometric parameters (Å, º) top
Al1—O11.731 (4)P1—O38iv1.521 (4)
Al1—O411.731 (4)P1—O451.524 (4)
Al1—O421.734 (4)P1—O471.520 (4)
Al1—O451.734 (4)P1—O481.519 (4)
Al2—O21.733 (4)P2—O37v1.522 (4)
Al2—O431.734 (4)P2—O461.519 (4)
Al2—O441.732 (4)P2—O491.522 (4)
Al2—O461.727 (4)P2—O501.519 (4)
Al3—O31.735 (4)P3—O40iv1.523 (4)
Al3—O481.730 (4)P3—O41vi1.518 (4)
Al3—O491.737 (4)P3—O44iii1.518 (4)
Al3—O511.732 (4)P3—O511.528 (4)
Al4—O41.734 (4)P4—O39vii1.523 (4)
Al4—O47i1.734 (4)P4—O42ii1.525 (4)
Al4—O501.732 (4)P4—O43ii1.521 (4)
Al4—O521.736 (4)P4—O521.520 (4)
Al5—O51.732 (4)P5—O11.522 (4)
Al5—O571.734 (4)P5—O531.524 (4)
Al5—O591.733 (4)P5—O541.522 (4)
Al5—O601.733 (4)P5—O571.522 (4)
Al6—O61.732 (4)P6—O21.524 (4)
Al6—O581.733 (4)P6—O551.524 (4)
Al6—O611.731 (4)P6—O561.519 (4)
Al6—O621.733 (4)P6—O581.523 (4)
Al7—O71.731 (4)P7—O31.522 (4)
Al7—O53ii1.732 (4)P7—O601.524 (4)
Al7—O56iii1.733 (4)P7—O611.519 (4)
Al7—O631.733 (4)P7—O631.518 (4)
Al8—O81.733 (4)P8—O41.522 (4)
Al8—O54ii1.734 (4)P8—O59i1.522 (4)
Al8—O55ii1.736 (4)P8—O621.524 (4)
Al8—O641.734 (4)P8—O641.518 (4)
Al9—O91.732 (4)P9—O51.527 (4)
Al9—O651.736 (4)P9—O691.522 (4)
Al9—O661.733 (4)P9—O711.517 (4)
Al9—O691.734 (4)P9—O721.524 (4)
Al10—O101.736 (4)P10—O61.525 (4)
Al10—O671.735 (4)P10—O701.521 (4)
Al10—O681.734 (4)P10—O731.522 (4)
Al10—O701.731 (4)P10—O741.523 (4)
Al11—O111.737 (4)P11—O71.519 (4)
Al11—O721.729 (4)P11—O65ii1.522 (4)
Al11—O731.736 (4)P11—O68iii1.525 (4)
Al11—O751.734 (4)P11—O751.519 (4)
Al12—O121.735 (4)P12—O81.522 (4)
Al12—O71i1.734 (4)P12—O66ii1.523 (4)
Al12—O741.731 (4)P12—O67ii1.523 (4)
Al12—O761.733 (4)P12—O761.522 (4)
Al13—O131.733 (4)P13—O91.519 (4)
Al13—O811.731 (4)P13—O771.518 (4)
Al13—O831.736 (4)P13—O781.522 (4)
Al13—O841.731 (4)P13—O811.521 (4)
Al14—O141.733 (4)P14—O101.523 (4)
Al14—O821.735 (4)P14—O791.522 (4)
Al14—O851.733 (4)P14—O801.524 (4)
Al14—O861.728 (4)P14—O821.521 (4)
Al15—O151.731 (4)P15—O111.524 (4)
Al15—O77ii1.732 (4)P15—O841.518 (4)
Al15—O80iii1.732 (4)P15—O851.524 (4)
Al15—O871.735 (4)P15—O871.519 (4)
Al16—O161.730 (4)P16—O121.521 (4)
Al16—O78ii1.735 (4)P16—O83i1.524 (4)
Al16—O79ii1.733 (4)P16—O861.518 (4)
Al16—O881.731 (4)P16—O881.525 (4)
Al17—O171.738 (4)P17—O131.523 (4)
Al17—O891.734 (4)P17—O931.520 (4)
Al17—O901.734 (4)P17—O951.524 (4)
Al17—O931.729 (4)P17—O961.522 (4)
Al18—O181.736 (4)P18—O141.522 (4)
Al18—O911.730 (4)P18—O941.515 (4)
Al18—O921.732 (4)P18—O971.522 (4)
Al18—O941.726 (4)P18—O981.520 (4)
Al19—O191.737 (4)P19—O151.523 (4)
Al19—O961.734 (4)P19—O89ii1.524 (4)
Al19—O971.735 (4)P19—O92iii1.525 (4)
Al19—O991.731 (4)P19—O991.517 (4)
Al20—O201.735 (4)P20—O161.519 (4)
Al20—O95i1.735 (4)P20—O90ii1.521 (4)
Al20—O981.730 (4)P20—O91ii1.521 (4)
Al20—O1001.728 (4)P20—O1001.515 (4)
Al21—O211.730 (4)P21—O171.527 (4)
Al21—O1051.730 (4)P21—O1011.524 (4)
Al21—O1071.736 (4)P21—O1021.521 (4)
Al21—O1081.736 (4)P21—O1051.519 (4)
Al22—O221.733 (4)P22—O181.525 (4)
Al22—O1061.732 (4)P22—O1031.524 (4)
Al22—O1091.734 (4)P22—O1041.520 (4)
Al22—O1101.734 (4)P22—O1061.519 (4)
Al23—O231.735 (4)P23—O191.525 (4)
Al23—O101ii1.731 (4)P23—O1081.521 (4)
Al23—O104iii1.737 (4)P23—O1091.525 (4)
Al23—O1111.734 (4)P23—O1111.522 (4)
Al24—O241.734 (4)P24—O201.522 (4)
Al24—O102ii1.734 (4)P24—O107i1.525 (4)
Al24—O103ii1.731 (4)P24—O1101.519 (4)
Al24—O1121.734 (4)P24—O1121.521 (4)
Al25—O251.731 (4)P25—O211.520 (4)
Al25—O1131.733 (4)P25—O1171.523 (4)
Al25—O1141.734 (4)P25—O1191.521 (4)
Al25—O1171.731 (4)P25—O1201.520 (4)
Al26—O261.736 (4)P26—O221.520 (4)
Al26—O1151.732 (4)P26—O1181.523 (4)
Al26—O1161.733 (4)P26—O1211.523 (4)
Al26—O1181.730 (4)P26—O1221.519 (4)
Al27—O271.733 (4)P27—O231.522 (4)
Al27—O1201.731 (4)P27—O113ii1.523 (4)
Al27—O1211.737 (4)P27—O116iii1.516 (4)
Al27—O1231.728 (4)P27—O1231.517 (4)
Al28—O281.736 (4)P28—O241.521 (4)
Al28—O119i1.733 (4)P28—O114ii1.524 (4)
Al28—O1221.732 (4)P28—O115ii1.520 (4)
Al28—O1241.734 (4)P28—O1241.518 (4)
Al29—O291.737 (4)P29—O251.521 (4)
Al29—O1291.733 (4)P29—O1251.524 (4)
Al29—O1311.729 (4)P29—O1261.520 (4)
Al29—O1321.735 (4)P29—O1291.518 (4)
Al30—O301.738 (4)P30—O261.528 (4)
Al30—O1301.734 (4)P30—O1271.522 (4)
Al30—O1331.732 (4)P30—O1281.521 (4)
Al30—O1341.736 (4)P30—O1301.519 (4)
Al31—O311.734 (4)P31—O271.526 (4)
Al31—O125ii1.734 (4)P31—O1321.523 (4)
Al31—O128iii1.736 (4)P31—O1331.523 (4)
Al31—O1351.731 (4)P31—O1351.522 (4)
Al32—O321.731 (4)P32—O281.528 (4)
Al32—O126ii1.736 (4)P32—O131i1.524 (4)
Al32—O127ii1.732 (4)P32—O1341.521 (4)
Al32—O1361.731 (4)P32—O1361.520 (4)
Al33—O331.731 (4)P33—O291.523 (4)
Al33—O1371.733 (4)P33—O1411.519 (4)
Al33—O1381.732 (4)P33—O1431.520 (4)
Al33—O1411.736 (4)P33—O1441.525 (4)
Al34—O341.730 (4)P34—O301.522 (4)
Al34—O1391.736 (4)P34—O1421.524 (4)
Al34—O1401.731 (4)P34—O1451.521 (4)
Al34—O1421.732 (4)P34—O1461.525 (4)
Al35—O351.734 (4)P35—O311.521 (4)
Al35—O1441.733 (4)P35—O137ii1.524 (4)
Al35—O1451.730 (4)P35—O140iii1.519 (4)
Al35—O1471.734 (4)P35—O1471.520 (4)
Al36—O361.737 (4)P36—O321.519 (4)
Al36—O143i1.733 (4)P36—O138ii1.517 (4)
Al36—O1461.734 (4)P36—O139ii1.524 (4)
Al36—O1481.733 (4)P36—O1481.523 (4)
Al37—O371.737 (4)P37—O331.523 (4)
Al37—O1531.727 (4)P37—O1491.527 (4)
Al37—O1551.735 (4)P37—O1501.523 (4)
Al37—O1561.729 (4)P37—O1531.517 (4)
Al38—O381.732 (4)P38—O341.520 (4)
Al38—O1541.728 (4)P38—O1511.521 (4)
Al38—O1571.732 (4)P38—O1521.520 (4)
Al38—O1581.735 (4)P38—O1541.516 (4)
Al39—O391.736 (4)P39—O351.521 (4)
Al39—O149ii1.733 (4)P39—O1561.519 (4)
Al39—O152iii1.731 (4)P39—O1571.520 (4)
Al39—O1591.728 (4)P39—O1591.516 (4)
Al40—O401.739 (4)P40—O361.526 (4)
Al40—O150ii1.735 (4)P40—O155i1.522 (4)
Al40—O151ii1.733 (4)P40—O1581.522 (4)
Al40—O1601.730 (4)P40—O1601.520 (4)
O1—Al1—O41109.5 (4)O10—P14—O82109.4 (5)
O1—Al1—O42109.2 (4)O79—P14—O80108.7 (5)
O1—Al1—O45108.8 (4)O79—P14—O82111.6 (5)
O41—Al1—O42109.4 (4)O80—P14—O82108.2 (5)
O41—Al1—O45109.8 (4)O11—P15—O84109.1 (5)
O42—Al1—O45110.0 (4)O11—P15—O85108.3 (5)
O2—Al2—O43108.8 (4)O11—P15—O87110.3 (5)
O2—Al2—O44109.8 (4)O84—P15—O85109.6 (5)
O2—Al2—O46109.4 (4)O84—P15—O87110.8 (5)
O43—Al2—O44109.6 (4)O85—P15—O87108.7 (5)
O43—Al2—O46110.2 (4)O12—P16—O83i109.8 (5)
O44—Al2—O46109.0 (4)O12—P16—O86109.4 (5)
O3—Al3—O48109.3 (4)O12—P16—O88109.6 (5)
O3—Al3—O49109.1 (4)O83i—P16—O86109.8 (5)
O3—Al3—O51109.9 (4)O83i—P16—O88107.8 (5)
O48—Al3—O49109.4 (4)O86—P16—O88110.6 (5)
O48—Al3—O51109.8 (4)O13—P17—O93108.3 (5)
O49—Al3—O51109.2 (4)O13—P17—O95108.8 (5)
O4—Al4—O47i109.8 (4)O13—P17—O96110.0 (5)
O4—Al4—O50109.7 (4)O93—P17—O95109.2 (5)
O4—Al4—O52109.9 (4)O93—P17—O96110.2 (5)
O47i—Al4—O50109.2 (4)O95—P17—O96110.3 (5)
O47i—Al4—O52109.2 (4)O14—P18—O94109.8 (5)
O50—Al4—O52109.1 (4)O14—P18—O97108.8 (5)
O5—Al5—O57109.4 (4)O14—P18—O98109.4 (5)
O5—Al5—O59109.4 (4)O94—P18—O97109.3 (4)
O5—Al5—O60110.6 (4)O94—P18—O98109.3 (5)
O57—Al5—O59110.6 (4)O97—P18—O98110.1 (5)
O57—Al5—O60108.0 (4)O15—P19—O89ii110.5 (5)
O59—Al5—O60108.7 (4)O15—P19—O92iii108.2 (5)
O6—Al6—O58109.0 (4)O15—P19—O99109.6 (5)
O6—Al6—O61109.8 (4)O89ii—P19—O92iii107.5 (5)
O6—Al6—O62110.5 (4)O89ii—P19—O99110.7 (5)
O58—Al6—O61110.6 (4)O92iii—P19—O99110.4 (5)
O58—Al6—O62108.3 (4)O16—P20—O90ii109.2 (5)
O61—Al6—O62108.7 (4)O16—P20—O91ii109.3 (5)
O7—Al7—O53ii109.3 (4)O16—P20—O100108.4 (5)
O7—Al7—O56iii109.2 (4)O90ii—P20—O91ii109.3 (4)
O7—Al7—O63108.4 (4)O90ii—P20—O100110.7 (5)
O53ii—Al7—O56iii111.5 (4)O91ii—P20—O100109.8 (5)
O53ii—Al7—O63108.8 (4)O17—P21—O101107.8 (5)
O56iii—Al7—O63109.6 (4)O17—P21—O102109.3 (5)
O8—Al8—O54ii109.4 (4)O17—P21—O105109.4 (5)
O8—Al8—O55ii109.2 (4)O101—P21—O102110.0 (5)
O8—Al8—O64109.0 (4)O101—P21—O105110.4 (5)
O54ii—Al8—O55ii111.2 (4)O102—P21—O105109.8 (5)
O54ii—Al8—O64109.6 (4)O18—P22—O103107.7 (5)
O55ii—Al8—O64108.4 (4)O18—P22—O104108.4 (5)
O9—Al9—O65109.4 (4)O18—P22—O106110.0 (5)
O9—Al9—O66109.5 (4)O103—P22—O104110.2 (5)
O9—Al9—O69108.9 (4)O103—P22—O106110.1 (5)
O65—Al9—O66109.0 (4)O104—P22—O106110.4 (5)
O65—Al9—O69110.2 (4)O19—P23—O108109.9 (5)
O66—Al9—O69109.8 (4)O19—P23—O109109.1 (5)
O10—Al10—O67109.5 (4)O19—P23—O111109.0 (5)
O10—Al10—O68109.0 (4)O108—P23—O109108.6 (5)
O10—Al10—O70109.5 (4)O108—P23—O111110.5 (5)
O67—Al10—O68108.9 (4)O109—P23—O111109.7 (5)
O67—Al10—O70110.0 (4)O20—P24—O107i109.0 (5)
O68—Al10—O70109.9 (4)O20—P24—O110109.8 (5)
O11—Al11—O72109.0 (4)O20—P24—O112109.2 (5)
O11—Al11—O73109.2 (4)O107i—P24—O110109.3 (5)
O11—Al11—O75108.5 (4)O107i—P24—O112109.5 (5)
O72—Al11—O73109.7 (4)O110—P24—O112110.0 (5)
O72—Al11—O75110.6 (4)O21—P25—O117109.0 (5)
O73—Al11—O75109.7 (4)O21—P25—O119109.6 (5)
O12—Al12—O71i108.5 (4)O21—P25—O120108.5 (5)
O12—Al12—O74109.4 (4)O117—P25—O119109.8 (5)
O12—Al12—O76109.1 (4)O117—P25—O120110.1 (5)
O71i—Al12—O74109.7 (4)O119—P25—O120109.8 (5)
O71i—Al12—O76110.3 (4)O22—P26—O118109.2 (5)
O74—Al12—O76109.8 (4)O22—P26—O121109.5 (5)
O13—Al13—O81109.7 (4)O22—P26—O122109.2 (5)
O13—Al13—O83108.9 (4)O118—P26—O121108.7 (5)
O13—Al13—O84108.8 (4)O118—P26—O122110.4 (5)
O81—Al13—O83108.6 (4)O121—P26—O122109.8 (5)
O81—Al13—O84111.2 (4)O23—P27—O113ii108.5 (5)
O83—Al13—O84109.6 (4)O23—P27—O116iii110.2 (5)
O14—Al14—O82108.8 (4)O23—P27—O123109.7 (5)
O14—Al14—O85109.4 (4)O113ii—P27—O116iii109.2 (5)
O14—Al14—O86109.4 (4)O113ii—P27—O123109.6 (5)
O82—Al14—O85107.9 (4)O116iii—P27—O123109.7 (5)
O82—Al14—O86111.0 (4)O24—P28—O114ii108.3 (5)
O85—Al14—O86110.2 (4)O24—P28—O115ii109.3 (5)
O15—Al15—O77ii109.6 (4)O24—P28—O124110.4 (5)
O15—Al15—O80iii110.7 (4)O114ii—P28—O115ii108.6 (5)
O15—Al15—O87109.5 (4)O114ii—P28—O124110.5 (4)
O77ii—Al15—O80iii109.0 (4)O115ii—P28—O124109.7 (5)
O77ii—Al15—O87109.4 (4)O25—P29—O125109.8 (5)
O80iii—Al15—O87108.6 (4)O25—P29—O126109.8 (5)
O16—Al16—O78ii108.5 (4)O25—P29—O129108.0 (5)
O16—Al16—O79ii108.6 (4)O125—P29—O126109.0 (4)
O16—Al16—O88110.5 (4)O125—P29—O129109.8 (5)
O78ii—Al16—O79ii109.1 (4)O126—P29—O129110.4 (5)
O78ii—Al16—O88109.5 (4)O26—P30—O127109.4 (5)
O79ii—Al16—O88110.6 (4)O26—P30—O128109.4 (5)
O17—Al17—O89109.7 (4)O26—P30—O130108.1 (5)
O17—Al17—O90108.5 (4)O127—P30—O128108.9 (5)
O17—Al17—O93108.8 (4)O127—P30—O130110.1 (5)
O89—Al17—O90109.1 (4)O128—P30—O130110.8 (5)
O89—Al17—O93111.2 (4)O27—P31—O132108.6 (5)
O90—Al17—O93109.5 (4)O27—P31—O133109.2 (5)
O18—Al18—O91109.5 (4)O27—P31—O135108.4 (5)
O18—Al18—O92108.4 (4)O132—P31—O133110.3 (5)
O18—Al18—O94108.9 (4)O132—P31—O135110.2 (5)
O91—Al18—O92109.3 (4)O133—P31—O135110.1 (5)
O91—Al18—O94110.6 (4)O28—P32—O131i108.9 (5)
O92—Al18—O94110.0 (4)O28—P32—O134108.7 (5)
O19—Al19—O96109.3 (4)O28—P32—O136108.5 (5)
O19—Al19—O97108.7 (4)O131i—P32—O134110.1 (5)
O19—Al19—O99109.2 (4)O131i—P32—O136110.0 (5)
O96—Al19—O97109.6 (4)O134—P32—O136110.5 (5)
O96—Al19—O99110.6 (4)O29—P33—O141111.1 (5)
O97—Al19—O99109.4 (4)O29—P33—O143108.5 (5)
O20—Al20—O95i109.4 (4)O29—P33—O144108.1 (5)
O20—Al20—O98109.5 (4)O141—P33—O143110.0 (5)
O20—Al20—O100108.8 (4)O141—P33—O144108.6 (5)
O95i—Al20—O98110.6 (4)O143—P33—O144110.5 (5)
O95i—Al20—O100109.3 (4)O30—P34—O142110.3 (5)
O98—Al20—O100109.2 (4)O30—P34—O145109.2 (5)
O21—Al21—O105109.8 (4)O30—P34—O146109.5 (5)
O21—Al21—O107108.6 (4)O142—P34—O145109.5 (5)
O21—Al21—O108109.3 (4)O142—P34—O146108.3 (5)
O105—Al21—O107109.6 (4)O145—P34—O146110.0 (5)
O105—Al21—O108110.3 (4)O31—P35—O137ii109.7 (5)
O107—Al21—O108109.1 (4)O31—P35—O140iii109.4 (5)
O22—Al22—O106109.5 (4)O31—P35—O147109.4 (5)
O22—Al22—O109108.8 (4)O137ii—P35—O140iii109.1 (5)
O22—Al22—O110109.8 (4)O137ii—P35—O147108.3 (5)
O106—Al22—O109110.1 (4)O140iii—P35—O147110.9 (5)
O106—Al22—O110109.9 (4)O32—P36—O138ii110.0 (5)
O109—Al22—O110108.8 (4)O32—P36—O139ii108.7 (5)
O23—Al23—O101ii109.1 (4)O32—P36—O148109.2 (5)
O23—Al23—O104iii108.2 (4)O138ii—P36—O139ii109.6 (5)
O23—Al23—O111109.4 (4)O138ii—P36—O148110.5 (5)
O101ii—Al23—O104iii109.9 (4)O139ii—P36—O148108.7 (5)
O101ii—Al23—O111110.3 (4)O33—P37—O149108.6 (5)
O104iii—Al23—O111109.8 (4)O33—P37—O150110.5 (5)
O24—Al24—O102ii109.5 (4)O33—P37—O153109.4 (5)
O24—Al24—O103ii109.0 (4)O149—P37—O150108.5 (5)
O24—Al24—O112108.6 (4)O149—P37—O153109.4 (5)
O102ii—Al24—O103ii109.8 (4)O150—P37—O153110.4 (5)
O102ii—Al24—O112109.9 (4)O34—P38—O151110.0 (5)
O103ii—Al24—O112110.0 (4)O34—P38—O152109.5 (5)
O25—Al25—O113108.9 (4)O34—P38—O154108.7 (5)
O25—Al25—O114109.4 (4)O151—P38—O152109.3 (5)
O25—Al25—O117109.4 (4)O151—P38—O154109.4 (5)
O113—Al25—O114109.1 (4)O152—P38—O154109.9 (5)
O113—Al25—O117110.6 (4)O35—P39—O156108.4 (5)
O114—Al25—O117109.4 (4)O35—P39—O157109.3 (5)
O26—Al26—O115109.0 (4)O35—P39—O159109.6 (5)
O26—Al26—O116108.7 (4)O156—P39—O157110.7 (5)
O26—Al26—O118110.0 (4)O156—P39—O159109.0 (4)
O115—Al26—O116108.7 (4)O157—P39—O159109.7 (5)
O115—Al26—O118110.8 (4)O36—P40—O155i109.3 (5)
O116—Al26—O118109.6 (4)O36—P40—O158108.8 (5)
O27—Al27—O120109.4 (4)O36—P40—O160109.0 (5)
O27—Al27—O121109.0 (4)O155i—P40—O158111.2 (5)
O27—Al27—O123110.5 (4)O155i—P40—O160109.7 (5)
O120—Al27—O121109.2 (4)O158—P40—O160108.8 (5)
O120—Al27—O123109.8 (4)Al1—O1—P5154.1 (10)
O121—Al27—O123108.8 (4)Al2—O2—P6144.8 (8)
O28—Al28—O119i109.2 (4)Al3—O3—P7140.9 (7)
O28—Al28—O122109.4 (4)Al4—O4—P8150.4 (8)
O28—Al28—O124109.8 (4)Al5—O5—P9145.0 (9)
O119i—Al28—O122109.2 (4)Al6—O6—P10145.1 (9)
O119i—Al28—O124109.7 (4)Al7—O7—P11165.0 (10)
O122—Al28—O124109.5 (4)Al8—O8—P12159.3 (10)
O29—Al29—O129107.5 (4)Al9—O9—P13158.9 (10)
O29—Al29—O131109.2 (4)Al10—O10—P14144.9 (9)
O29—Al29—O132109.2 (4)Al11—O11—P15141.1 (8)
O129—Al29—O131110.8 (4)Al12—O12—P16153.8 (9)
O129—Al29—O132109.6 (4)Al13—O13—P17149.4 (8)
O131—Al29—O132110.3 (4)Al14—O14—P18151.3 (9)
O30—Al30—O130108.4 (4)Al15—O15—P19159.3 (10)
O30—Al30—O133109.2 (4)Al16—O16—P20169.1 (11)
O30—Al30—O134108.9 (4)Al17—O17—P21147.0 (8)
O130—Al30—O133110.8 (4)Al18—O18—P22144.6 (8)
O130—Al30—O134109.7 (4)Al19—O19—P23144.4 (8)
O133—Al30—O134109.8 (4)Al20—O20—P24145.2 (9)
O31—Al31—O125ii109.5 (4)Al21—O21—P25173.8 (10)
O31—Al31—O128iii109.3 (4)Al22—O22—P26160.1 (10)
O31—Al31—O135109.0 (4)Al23—O23—P27147.7 (8)
O125ii—Al31—O128iii108.8 (4)Al24—O24—P28147.9 (9)
O125ii—Al31—O135109.7 (4)Al25—O25—P29152.9 (9)
O128iii—Al31—O135110.6 (4)Al26—O26—P30135.5 (8)
O32—Al32—O126ii109.3 (4)Al27—O27—P31148.1 (9)
O32—Al32—O127ii109.5 (4)Al28—O28—P32144.2 (9)
O32—Al32—O136109.2 (4)Al29—O29—P33145.0 (8)
O126ii—Al32—O127ii109.1 (4)Al30—O30—P34151.5 (9)
O126ii—Al32—O136109.9 (4)Al31—O31—P35149.9 (10)
O127ii—Al32—O136109.8 (4)Al32—O32—P36164.0 (10)
O33—Al33—O137110.6 (4)Al33—O33—P37160.3 (10)
O33—Al33—O138109.7 (4)Al34—O34—P38169.1 (12)
O33—Al33—O141109.9 (4)Al35—O35—P39147.4 (8)
O137—Al33—O138109.1 (4)Al36—O36—P40141.7 (7)
O137—Al33—O141108.2 (4)Al37—O37—P2viii141.4 (8)
O138—Al33—O141109.4 (4)Al38—O38—P1vi149.0 (9)
O34—Al34—O139108.4 (4)Al39—O39—P4viii147.6 (9)
O34—Al34—O140109.7 (4)Al40—O40—P3vi142.2 (7)
O34—Al34—O142110.6 (4)Al1—O41—P3ix152.1 (11)
O139—Al34—O140109.1 (4)Al1—O42—P4ix136.7 (7)
O139—Al34—O142109.2 (4)Al2—O43—P4ix138.3 (8)
O140—Al34—O142109.8 (4)Al2—O44—P3x152.4 (8)
O35—Al35—O144108.9 (4)Al1—O45—P1138.3 (7)
O35—Al35—O145109.6 (4)Al2—O46—P2152.5 (8)
O35—Al35—O147108.0 (4)Al4xi—O47—P1144.5 (8)
O144—Al35—O145110.8 (4)Al3—O48—P1155.7 (9)
O144—Al35—O147108.9 (4)Al3—O49—P2135.0 (6)
O145—Al35—O147110.5 (4)Al4—O50—P2147.0 (9)
O36—Al36—O143i108.6 (4)Al3—O51—P3136.5 (7)
O36—Al36—O146109.1 (4)Al4—O52—P4144.8 (8)
O36—Al36—O148109.2 (4)Al7ix—O53—P5145.5 (8)
O143i—Al36—O146110.4 (4)Al8ix—O54—P5143.5 (9)
O143i—Al36—O148110.7 (4)Al8ix—O55—P6141.6 (7)
O146—Al36—O148108.9 (4)Al7x—O56—P6148.6 (10)
O37—Al37—O153109.6 (4)Al5—O57—P5142.2 (7)
O37—Al37—O155107.9 (4)Al6—O58—P6138.6 (7)
O37—Al37—O156108.6 (4)Al5—O59—P8xi139.0 (6)
O153—Al37—O155110.7 (4)Al5—O60—P7138.6 (6)
O153—Al37—O156109.7 (4)Al6—O61—P7143.2 (7)
O155—Al37—O156110.3 (4)Al6—O62—P8137.0 (6)
O38—Al38—O154109.7 (4)Al7—O63—P7146.3 (7)
O38—Al38—O157109.0 (4)Al8—O64—P8152.9 (8)
O38—Al38—O158109.8 (4)Al9—O65—P11ix141.0 (7)
O154—Al38—O157109.6 (4)Al9—O66—P12ix142.1 (8)
O154—Al38—O158108.3 (4)Al10—O67—P12ix142.4 (8)
O157—Al38—O158110.4 (4)Al10—O68—P11x141.4 (7)
O39—Al39—O149ii109.1 (4)Al9—O69—P9150.7 (9)
O39—Al39—O152iii109.4 (4)Al10—O70—P10150.1 (9)
O39—Al39—O159108.5 (4)Al12xi—O71—P9152.2 (11)
O149ii—Al39—O152iii109.4 (4)Al11—O72—P9148.4 (10)
O149ii—Al39—O159109.8 (4)Al11—O73—P10142.1 (8)
O152iii—Al39—O159110.6 (4)Al12—O74—P10147.7 (10)
O40—Al40—O150ii109.2 (4)Al11—O75—P11150.9 (9)
O40—Al40—O151ii109.3 (4)Al12—O76—P12149.4 (9)
O40—Al40—O160109.3 (4)Al15ix—O77—P13151.5 (10)
O150ii—Al40—O151ii109.7 (4)Al16ix—O78—P13143.4 (8)
O150ii—Al40—O160110.7 (4)Al16ix—O79—P14142.9 (9)
O151ii—Al40—O160108.6 (4)Al15ix—O80—P14146.1 (9)
O38iv—P1—O45108.7 (5)Al13—O81—P13146.4 (8)
O38iv—P1—O47110.3 (5)Al14—O82—P14141.0 (7)
O38iv—P1—O48108.9 (5)Al13—O83—P16xi139.8 (8)
O45—P1—O47109.5 (5)Al13—O84—P15147.9 (8)
O45—P1—O48109.3 (5)Al14—O85—P15140.1 (7)
O47—P1—O48110.1 (5)Al14—O86—P16160.8 (10)
O37v—P2—O46108.1 (5)Al15—O87—P15144.9 (9)
O37v—P2—O49109.2 (5)Al16—O88—P16139.9 (7)
O37v—P2—O50109.7 (5)Al17—O89—P19ix142.7 (8)
O46—P2—O49110.1 (5)Al17—O90—P20ix140.9 (8)
O46—P2—O50109.6 (5)Al18—O91—P20ix142.5 (8)
O49—P2—O50110.0 (5)Al18—O92—P19x140.6 (8)
O40iv—P3—O41ii110.1 (5)Al17—O93—P17155.7 (11)
O40iv—P3—O44iii110.8 (5)Al18—O94—P18161.2 (11)
O40iv—P3—O51108.7 (5)Al20xi—O95—P17141.9 (10)
O41ii—P3—O44iii109.7 (5)Al19—O96—P17146.6 (10)
O41ii—P3—O51108.9 (5)Al19—O97—P18142.8 (9)
O44iii—P3—O51108.5 (5)Al20—O98—P18150.5 (11)
O39v—P4—O42ii108.5 (5)Al19—O99—P19163.6 (10)
O39v—P4—O43ii109.0 (5)Al20—O100—P20164.0 (10)
O39v—P4—O52110.4 (5)Al23ix—O101—P21153.3 (10)
O42ii—P4—O43ii109.8 (5)Al24ix—O102—P21147.4 (10)
O42ii—P4—O52109.6 (5)Al24ix—O103—P22146.7 (9)
O43ii—P4—O52109.3 (5)Al23x—O104—P22140.3 (8)
O1—P5—O53109.0 (5)Al21—O105—P21158.6 (11)
O1—P5—O54108.4 (5)Al22—O106—P22154.2 (10)
O1—P5—O57109.7 (5)Al21—O107—P24xi137.4 (8)
O53—P5—O54110.8 (5)Al21—O108—P23139.9 (7)
O53—P5—O57107.7 (5)Al22—O109—P23141.0 (9)
O54—P5—O57111.2 (5)Al22—O110—P24144.5 (8)
O2—P6—O55109.8 (5)Al23—O111—P23146.0 (8)
O2—P6—O56108.7 (5)Al24—O112—P24145.3 (8)
O2—P6—O58109.2 (5)Al25—O113—P27ix136.2 (8)
O55—P6—O56111.1 (5)Al25—O114—P28ix138.8 (7)
O55—P6—O58107.3 (5)Al26—O115—P28ix144.4 (10)
O56—P6—O58110.8 (5)Al26—O116—P27x154.0 (9)
O3—P7—O60110.2 (5)Al25—O117—P25140.9 (8)
O3—P7—O61109.2 (5)Al26—O118—P26139.7 (7)
O3—P7—O63109.5 (5)Al28xi—O119—P25148.2 (10)
O60—P7—O61108.6 (5)Al27—O120—P25152.9 (8)
O60—P7—O63108.1 (5)Al27—O121—P26138.4 (7)
O61—P7—O63111.2 (5)Al28—O122—P26148.8 (8)
O4—P8—O59i109.3 (5)Al27—O123—P27156.8 (10)
O4—P8—O62110.2 (5)Al28—O124—P28150.2 (8)
O4—P8—O64110.0 (5)Al31ix—O125—P29139.7 (8)
O59i—P8—O62108.1 (5)Al32ix—O126—P29140.4 (7)
O59i—P8—O64111.0 (5)Al32ix—O127—P30143.0 (9)
O62—P8—O64108.2 (5)Al31x—O128—P30142.9 (8)
O5—P9—O69109.1 (5)Al29—O129—P29151.2 (9)
O5—P9—O71109.4 (5)Al30—O130—P30147.1 (8)
O5—P9—O72107.5 (5)Al29—O131—P32xi149.0 (10)
O69—P9—O71110.3 (5)Al29—O132—P31144.3 (9)
O69—P9—O72110.4 (5)Al30—O133—P31146.7 (10)
O71—P9—O72110.1 (5)Al30—O134—P32146.9 (10)
O6—P10—O70109.7 (5)Al31—O135—P31152.6 (9)
O6—P10—O73109.4 (5)Al32—O136—P32155.3 (10)
O6—P10—O74107.8 (5)Al33—O137—P35ix143.0 (8)
O70—P10—O73109.9 (5)Al33—O138—P36ix155.1 (12)
O70—P10—O74110.1 (5)Al34—O139—P36ix138.8 (7)
O73—P10—O74109.9 (5)Al34—O140—P35x150.8 (11)
O7—P11—O65ii109.4 (5)Al33—O141—P33146.7 (9)
O7—P11—O68iii109.1 (5)Al34—O142—P34144.5 (8)
O7—P11—O75108.9 (5)Al36xi—O143—P33146.3 (8)
O65ii—P11—O68iii108.8 (4)Al35—O144—P33139.7 (7)
O65ii—P11—O75110.6 (5)Al35—O145—P34152.7 (9)
O68iii—P11—O75110.0 (5)Al36—O146—P34140.0 (8)
O8—P12—O66ii109.6 (5)Al35—O147—P35141.0 (7)
O8—P12—O67ii109.4 (5)Al36—O148—P36140.6 (8)
O8—P12—O76109.3 (5)Al39ix—O149—P37134.5 (7)
O66ii—P12—O67ii109.2 (5)Al40ix—O150—P37141.2 (8)
O66ii—P12—O76109.7 (5)Al40ix—O151—P38146.1 (8)
O67ii—P12—O76109.7 (5)Al39x—O152—P38146.0 (8)
O9—P13—O77109.7 (5)Al37—O153—P37177.8 (11)
O9—P13—O78109.3 (5)Al38—O154—P38162.0 (11)
O9—P13—O81109.0 (5)Al37—O155—P40xi140.1 (8)
O77—P13—O78109.5 (5)Al37—O156—P39156.8 (11)
O77—P13—O81110.5 (5)Al38—O157—P39146.0 (10)
O78—P13—O81108.8 (5)Al38—O158—P40140.3 (8)
O10—P14—O79108.9 (5)Al39—O159—P39152.3 (10)
O10—P14—O80109.9 (5)Al40—O160—P40153.5 (10)
Symmetry codes: (i) x+1, y, z; (ii) x+1/2, y+1/2, z; (iii) x1/2, y+1/2, z; (iv) x1/2, y, z1/2; (v) x+1/2, y, z1/2; (vi) x+1/2, y, z+1/2; (vii) x+1/2, y+1/2, z1; (viii) x1/2, y, z+1/2; (ix) x1/2, y1/2, z; (x) x+1/2, y1/2, z; (xi) x1, y, z.
(monoclinic-AlPO4) aluminium phosphate top
Crystal data top
AlPO4F(000) = 2880
Mr = 121.95Dx = 2.222 (1) Mg m3
Monoclinic, PcCu Kα1 radiation, λ = 1.540562 Å
Hall symbol: P -2ycµ = 8.03 mm1
a = 37.3863 (16) ÅT = 295 K
b = 5.0455 (2) ÅParticle morphology: plate-like
c = 26.2217 (10) Åwhite powder
β = 117.8164 (13)°cylinder, ? × ? × ? mm
V = 4374.7 (4) Å3Specimen preparation: Prepared at 1223 K
Z = 48
Data collection top
Siemens D5000
diffractometer
Data collection mode: transmission
Radiation source: sealed X-ray tubeScan method: step
Primary Ge(111) monochromator2θmin = 15°, 2θmax = 85°, 2θstep = 0.008°
Specimen mounting: 0.5 mm glass capillary
Refinement top
Refinement on InetProfile function: pseudo-Voigt
Least-squares matrix: full with fixed elements per cycle459 parameters
Rp = 0.017576 constraints
Rwp = 0.0231/[Y(obs)]**1/2
Rexp = 0.015(Δ/σ)max = 0.01
χ2 = 3.204Background function: power series in Q**2n/n! and n!/Q**2n
8995 data pointsPreferred orientation correction: none
Excluded region(s): none
Crystal data top
AlPO4V = 4374.7 (4) Å3
Mr = 121.95Z = 48
Monoclinic, PcCu Kα1 radiation, λ = 1.540562 Å
a = 37.3863 (16) ŵ = 8.03 mm1
b = 5.0455 (2) ÅT = 295 K
c = 26.2217 (10) Åcylinder, ? × ? × ? mm
β = 117.8164 (13)°
Data collection top
Siemens D5000
diffractometer
Scan method: step
Specimen mounting: 0.5 mm glass capillary2θmin = 15°, 2θmax = 85°, 2θstep = 0.008°
Data collection mode: transmission
Refinement top
Rp = 0.017χ2 = 3.204
Rwp = 0.0238995 data points
Rexp = 0.015459 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Al10.0100 (1)0.1840 (16)0.0380 (1)0.0147 (4)*
Al20.0163 (4)0.6937 (19)0.1993 (4)0.0147 (4)*
Al30.0277 (3)0.1944 (19)0.3761 (5)0.0147 (4)*
Al40.1361 (4)0.6984 (19)0.0651 (7)0.0147 (4)*
Al50.1461 (3)0.3193 (19)0.2366 (7)0.0147 (4)*
Al60.1476 (4)0.7877 (17)0.3954 (7)0.0147 (4)*
Al70.2583 (4)0.8197 (16)0.0294 (7)0.0147 (4)*
Al80.2673 (4)0.2706 (19)0.1960 (7)0.0147 (4)*
Al90.2784 (3)0.6977 (18)0.3717 (7)0.0147 (4)*
Al100.3846 (4)0.209 (2)0.0688 (6)0.0147 (4)*
Al110.3951 (4)0.6477 (17)0.2405 (7)0.0147 (4)*
Al120.3996 (3)0.2024 (17)0.4014 (7)0.0147 (4)*
Al130.5069 (4)0.2940 (16)0.0357 (7)0.0147 (4)*
Al140.5163 (4)0.7202 (19)0.2028 (7)0.0147 (4)*
Al150.5248 (4)0.2934 (18)0.3761 (7)0.0147 (4)*
Al160.6331 (4)0.7944 (18)0.0628 (6)0.0147 (4)*
Al170.6448 (4)0.3167 (18)0.2337 (6)0.0147 (4)*
Al180.6469 (4)0.7045 (16)0.3953 (6)0.0147 (4)*
Al190.7591 (4)0.6748 (16)0.0356 (7)0.0147 (4)*
Al200.7669 (3)0.2008 (19)0.1995 (7)0.0147 (4)*
Al210.7755 (4)0.6979 (19)0.3743 (6)0.0147 (4)*
Al220.8830 (4)0.2937 (19)0.0621 (7)0.0147 (4)*
Al230.8962 (3)0.8195 (19)0.2335 (8)0.0147 (4)*
Al240.8987 (3)0.2091 (17)0.3957 (6)0.0147 (4)*
P10.10500 (19)0.2108 (19)0.1010 (6)0.0147 (4)*
P20.1094 (4)0.8176 (19)0.2625 (8)0.0147 (4)*
P30.1222 (4)0.2839 (19)0.4369 (7)0.0147 (4)*
P40.2292 (4)0.765 (2)0.1215 (7)0.0147 (4)*
P50.2419 (3)0.1980 (18)0.2972 (6)0.0147 (4)*
P60.2393 (4)0.6826 (16)0.4523 (7)0.0147 (4)*
P70.3522 (3)0.6996 (18)0.1012 (7)0.0147 (4)*
P80.3613 (4)0.1468 (18)0.2699 (7)0.0147 (4)*
P90.3733 (3)0.7057 (18)0.4401 (6)0.0147 (4)*
P100.4766 (3)0.2202 (19)0.1301 (7)0.0147 (4)*
P110.4903 (4)0.7936 (17)0.3020 (7)0.0147 (4)*
P120.4892 (4)0.2025 (15)0.4597 (7)0.0147 (4)*
P130.6017 (4)0.2926 (17)0.0965 (6)0.0147 (4)*
P140.6100 (4)0.8198 (18)0.2623 (7)0.0147 (4)*
P150.6190 (4)0.2062 (18)0.4340 (6)0.0147 (4)*
P160.7270 (3)0.701 (2)0.1261 (7)0.0147 (4)*
P170.7411 (4)0.1977 (18)0.2996 (6)0.0147 (4)*
P180.7398 (4)0.8242 (16)0.4585 (7)0.0147 (4)*
P190.8530 (4)0.7948 (17)0.0964 (8)0.0147 (4)*
P200.8611 (3)0.3194 (19)0.2615 (7)0.0147 (4)*
P210.8704 (4)0.7087 (18)0.4342 (6)0.0147 (4)*
P220.9763 (3)0.194 (2)0.1263 (4)0.0147 (4)*
P230.9924 (3)0.6944 (19)0.3011 (4)0.0147 (4)*
P240.9921 (2)0.3159 (16)0.4607 (3)0.0147 (4)*
O10.0022 (3)0.1397 (18)0.0127 (4)0.0147 (4)*
O20.0039 (4)0.3953 (18)0.02030 (19)0.0147 (4)*
O30.0188 (3)0.2464 (19)0.0728 (5)0.0147 (4)*
O40.0148 (5)0.096 (2)0.1439 (5)0.0147 (4)*
O50.0052 (4)0.368 (2)0.1760 (5)0.0147 (4)*
O60.0093 (5)0.743 (2)0.2593 (6)0.0147 (4)*
O70.0142 (5)0.131 (2)0.3543 (5)0.0147 (4)*
O80.0021 (4)0.405 (2)0.3199 (5)0.0147 (4)*
O90.0209 (4)0.260 (2)0.4359 (5)0.0147 (4)*
O100.06060 (11)0.234 (3)0.0860 (4)0.0147 (4)*
O110.0663 (4)0.757 (3)0.2170 (7)0.0147 (4)*
O120.0780 (4)0.242 (3)0.3936 (7)0.0147 (4)*
O130.1138 (5)0.073 (2)0.0908 (9)0.0147 (4)*
O140.1142 (5)0.391 (2)0.0619 (7)0.0147 (4)*
O150.1311 (3)0.287 (3)0.1637 (6)0.0147 (4)*
O160.1185 (5)0.108 (2)0.2570 (10)0.0147 (4)*
O170.1385 (4)0.643 (2)0.2520 (11)0.0147 (4)*
O180.1138 (4)0.767 (2)0.3225 (7)0.0147 (4)*
O190.1482 (4)0.108 (2)0.4201 (8)0.0147 (4)*
O200.1335 (5)0.572 (2)0.4344 (8)0.0147 (4)*
O210.1289 (6)0.2135 (17)0.4971 (7)0.0147 (4)*
O220.1874 (4)0.683 (3)0.1125 (7)0.0147 (4)*
O230.1970 (3)0.245 (3)0.2760 (5)0.0147 (4)*
O240.1956 (4)0.707 (2)0.4056 (7)0.0147 (4)*
O250.2476 (5)0.6042 (19)0.0274 (7)0.0147 (4)*
O260.2460 (5)0.1403 (19)0.0029 (7)0.0147 (4)*
O270.2307 (4)0.7340 (17)0.0647 (8)0.0147 (4)*
O280.2610 (4)0.588 (3)0.1673 (8)0.0147 (4)*
O290.2374 (4)0.052 (2)0.1415 (8)0.0147 (4)*
O300.2530 (7)0.266 (2)0.2499 (9)0.0147 (4)*
O310.2661 (3)0.3708 (19)0.3499 (7)0.0147 (4)*
O320.2511 (4)0.9070 (19)0.3139 (7)0.0147 (4)*
O330.2674 (4)0.7649 (18)0.4277 (9)0.0147 (4)*
O340.3093 (4)0.805 (2)0.0776 (8)0.0147 (4)*
O350.3177 (4)0.181 (3)0.2240 (7)0.0147 (4)*
O360.3296 (3)0.747 (3)0.3947 (6)0.0147 (4)*
O370.3514 (4)0.424 (3)0.0770 (8)0.0147 (4)*
O380.3766 (4)0.886 (2)0.0839 (9)0.0147 (4)*
O390.3713 (5)0.689 (2)0.1665 (7)0.0147 (4)*
O400.3890 (5)0.322 (2)0.2564 (9)0.0147 (4)*
O410.3738 (5)0.858 (2)0.2713 (9)0.0147 (4)*
O420.3655 (4)0.223 (2)0.3287 (7)0.0147 (4)*
O430.3850 (4)0.417 (2)0.4400 (7)0.0147 (4)*
O440.4005 (3)0.881 (2)0.4257 (7)0.0147 (4)*
O450.3778 (6)0.7768 (19)0.4990 (6)0.0147 (4)*
O460.4338 (4)0.302 (3)0.1164 (6)0.0147 (4)*
O470.4460 (4)0.718 (2)0.2681 (7)0.0147 (4)*
O480.4477 (4)0.2868 (18)0.4125 (8)0.0147 (4)*
O490.4868 (5)0.0836 (18)0.0234 (7)0.0147 (4)*
O500.5016 (5)0.6198 (18)0.0121 (7)0.0147 (4)*
O510.4817 (5)0.251 (2)0.0763 (9)0.0147 (4)*
O520.4831 (4)0.068 (2)0.1497 (8)0.0147 (4)*
O530.5066 (4)0.395 (2)0.1784 (8)0.0147 (4)*
O540.5111 (5)0.754 (2)0.2647 (9)0.0147 (4)*
O550.4940 (4)0.0829 (19)0.3205 (8)0.0147 (4)*
O560.5106 (5)0.6194 (19)0.3555 (7)0.0147 (4)*
O570.5200 (4)0.2233 (18)0.4373 (8)0.0147 (4)*
O580.5577 (4)0.223 (2)0.0779 (8)0.0147 (4)*
O590.5655 (4)0.799 (3)0.2184 (6)0.0147 (4)*
O600.5747 (4)0.248 (3)0.3910 (7)0.0147 (4)*
O610.6175 (4)0.117 (2)0.0640 (7)0.0147 (4)*
O620.6048 (4)0.5808 (19)0.0816 (8)0.0147 (4)*
O630.6263 (6)0.248 (2)0.1611 (6)0.0147 (4)*
O640.6232 (5)0.107 (2)0.2641 (9)0.0147 (4)*
O650.6344 (4)0.643 (2)0.2429 (8)0.0147 (4)*
O660.6163 (5)0.736 (2)0.3216 (6)0.0147 (4)*
O670.6304 (4)0.0823 (19)0.4319 (7)0.0147 (4)*
O680.6448 (4)0.3815 (19)0.4166 (8)0.0147 (4)*
O690.6263 (6)0.2791 (16)0.4944 (6)0.0147 (4)*
O700.6837 (4)0.766 (3)0.1127 (7)0.0147 (4)*
O710.6967 (4)0.271 (3)0.2686 (7)0.0147 (4)*
O720.6964 (4)0.779 (2)0.4122 (8)0.0147 (4)*
O730.7493 (5)0.3509 (18)0.0105 (7)0.0147 (4)*
O740.7447 (5)0.8865 (18)0.0227 (7)0.0147 (4)*
O750.7320 (5)0.7477 (19)0.0724 (8)0.0147 (4)*
O760.7357 (4)0.412 (2)0.1445 (8)0.0147 (4)*
O770.7562 (4)0.876 (2)0.1753 (7)0.0147 (4)*
O780.7594 (6)0.242 (2)0.2594 (9)0.0147 (4)*
O790.7625 (5)0.371 (2)0.3530 (7)0.0147 (4)*
O800.7455 (5)0.908 (2)0.3181 (7)0.0147 (4)*
O810.7686 (4)0.762 (2)0.4341 (8)0.0147 (4)*
O820.8102 (4)0.712 (2)0.0820 (8)0.0147 (4)*
O830.8169 (3)0.270 (3)0.2184 (5)0.0147 (4)*
O840.8258 (4)0.746 (3)0.3920 (7)0.0147 (4)*
O850.8682 (5)0.619 (2)0.0633 (9)0.0147 (4)*
O860.8531 (4)0.082 (2)0.0783 (9)0.0147 (4)*
O870.8802 (5)0.765 (2)0.1609 (8)0.0147 (4)*
O880.8708 (5)0.611 (2)0.2584 (11)0.0147 (4)*
O890.8873 (4)0.147 (2)0.2445 (10)0.0147 (4)*
O900.8687 (4)0.250 (2)0.3221 (6)0.0147 (4)*
O910.8826 (5)0.4217 (19)0.4329 (8)0.0147 (4)*
O920.8951 (4)0.8853 (19)0.4153 (9)0.0147 (4)*
O930.8780 (6)0.7819 (16)0.4947 (6)0.0147 (4)*
O940.9331 (4)0.257 (3)0.1136 (6)0.0147 (4)*
O950.9476 (3)0.759 (3)0.2720 (8)0.0147 (4)*
O960.9488 (3)0.271 (2)0.4141 (4)0.0147 (4)*
Geometric parameters (Å, º) top
Al1—O11.735 (2)P1—O101.521 (2)
Al1—O21.733 (2)P1—O131.522 (2)
Al1—O31.735 (2)P1—O141.524 (2)
Al1—O101.733 (2)P1—O151.520 (2)
Al2—O4i1.734 (2)P2—O111.522 (2)
Al2—O51.736 (2)P2—O16ii1.524 (2)
Al2—O61.731 (2)P2—O171.522 (2)
Al2—O111.734 (2)P2—O181.523 (2)
Al3—O71.736 (2)P3—O121.522 (2)
Al3—O81.734 (2)P3—O191.526 (2)
Al3—O91.733 (2)P3—O201.523 (2)
Al3—O121.733 (2)P3—O211.520 (2)
Al4—O13ii1.733 (2)P4—O221.523 (2)
Al4—O141.737 (2)P4—O271.524 (2)
Al4—O21iii1.731 (2)P4—O281.523 (2)
Al4—O221.735 (2)P4—O29ii1.522 (2)
Al5—O151.731 (2)P5—O231.519 (2)
Al5—O161.734 (2)P5—O301.518 (2)
Al5—O171.738 (2)P5—O311.524 (2)
Al5—O231.731 (2)P5—O32iv1.525 (2)
Al6—O181.735 (2)P6—O241.524 (2)
Al6—O19ii1.736 (2)P6—O25v1.523 (2)
Al6—O201.735 (2)P6—O26v1.522 (2)
Al6—O241.735 (2)P6—O331.523 (2)
Al7—O251.733 (2)P7—O341.520 (2)
Al7—O26ii1.735 (2)P7—O371.525 (2)
Al7—O271.734 (2)P7—O381.522 (2)
Al7—O341.731 (2)P7—O391.518 (2)
Al8—O281.738 (2)P8—O351.520 (2)
Al8—O291.736 (2)P8—O401.523 (2)
Al8—O301.730 (2)P8—O41iv1.526 (2)
Al8—O351.733 (2)P8—O421.523 (2)
Al9—O311.736 (2)P9—O361.521 (2)
Al9—O321.734 (2)P9—O431.523 (2)
Al9—O331.735 (2)P9—O441.524 (2)
Al9—O361.733 (2)P9—O451.516 (2)
Al10—O371.735 (2)P10—O461.525 (2)
Al10—O38iv1.734 (2)P10—O511.519 (2)
Al10—O45iii1.728 (2)P10—O521.524 (2)
Al10—O461.737 (2)P10—O531.521 (2)
Al11—O391.728 (2)P11—O471.518 (2)
Al11—O401.737 (2)P11—O541.519 (2)
Al11—O411.736 (2)P11—O55ii1.525 (2)
Al11—O471.730 (2)P11—O561.525 (2)
Al12—O421.732 (2)P12—O481.526 (2)
Al12—O431.734 (2)P12—O49vi1.525 (2)
Al12—O44iv1.737 (2)P12—O50v1.521 (2)
Al12—O481.736 (2)P12—O571.521 (2)
Al13—O491.735 (2)P13—O581.522 (2)
Al13—O501.735 (2)P13—O611.524 (2)
Al13—O511.731 (2)P13—O621.524 (2)
Al13—O581.733 (2)P13—O631.520 (2)
Al14—O52ii1.734 (2)P14—O591.522 (2)
Al14—O531.736 (2)P14—O64ii1.525 (2)
Al14—O541.730 (2)P14—O651.522 (2)
Al14—O591.734 (2)P14—O661.520 (2)
Al15—O551.735 (2)P15—O601.522 (2)
Al15—O561.735 (2)P15—O671.524 (2)
Al15—O571.735 (2)P15—O681.526 (2)
Al15—O601.732 (2)P15—O691.520 (2)
Al16—O61ii1.737 (2)P16—O701.522 (2)
Al16—O621.736 (2)P16—O751.521 (2)
Al16—O69iii1.731 (2)P16—O761.524 (2)
Al16—O701.734 (2)P16—O771.522 (2)
Al17—O631.731 (2)P17—O711.516 (2)
Al17—O641.734 (2)P17—O781.519 (2)
Al17—O651.735 (2)P17—O791.524 (2)
Al17—O711.730 (2)P17—O80iv1.525 (2)
Al18—O661.734 (2)P18—O721.522 (2)
Al18—O67ii1.736 (2)P18—O73v1.522 (2)
Al18—O681.736 (2)P18—O74vii1.524 (2)
Al18—O721.734 (2)P18—O811.522 (2)
Al19—O731.736 (2)P19—O821.520 (2)
Al19—O741.733 (2)P19—O851.525 (2)
Al19—O751.734 (2)P19—O86ii1.525 (2)
Al19—O821.732 (2)P19—O871.520 (2)
Al20—O761.734 (2)P20—O831.522 (2)
Al20—O77iv1.736 (2)P20—O881.525 (2)
Al20—O781.730 (2)P20—O891.523 (2)
Al20—O831.733 (2)P20—O901.520 (2)
Al21—O791.736 (2)P21—O841.521 (2)
Al21—O801.734 (2)P21—O911.524 (2)
Al21—O811.733 (2)P21—O921.523 (2)
Al21—O841.733 (2)P21—O931.519 (2)
Al22—O851.735 (2)P22—O3viii1.522 (2)
Al22—O861.737 (2)P22—O4viii1.524 (2)
Al22—O93iii1.732 (2)P22—O5viii1.522 (2)
Al22—O941.734 (2)P22—O941.522 (2)
Al23—O871.732 (2)P23—O6viii1.519 (2)
Al23—O881.735 (2)P23—O7ix1.524 (2)
Al23—O89ii1.736 (2)P23—O8viii1.525 (2)
Al23—O951.731 (2)P23—O951.517 (2)
Al24—O901.733 (2)P24—O1x1.521 (2)
Al24—O911.735 (2)P24—O2xi1.524 (2)
Al24—O92iv1.737 (2)P24—O9viii1.522 (2)
Al24—O961.733 (2)P24—O961.522 (2)
O1—Al1—O2108.3 (3)O36—P9—O43109.6 (3)
O1—Al1—O3109.6 (3)O36—P9—O44109.0 (3)
O1—Al1—O10110.2 (3)O36—P9—O45109.5 (3)
O2—Al1—O3110.4 (3)O43—P9—O44109.3 (3)
O2—Al1—O10109.1 (3)O43—P9—O45109.4 (3)
O3—Al1—O10109.1 (3)O44—P9—O45110.2 (3)
O4ii—Al2—O5109.2 (3)O46—P10—O51109.0 (3)
O4ii—Al2—O6110.3 (3)O46—P10—O52109.0 (3)
O4ii—Al2—O11109.3 (3)O46—P10—O53108.9 (3)
O5—Al2—O6110.0 (3)O51—P10—O52109.8 (3)
O5—Al2—O11108.7 (3)O51—P10—O53110.6 (3)
O6—Al2—O11109.4 (3)O52—P10—O53109.6 (3)
O7—Al3—O8109.1 (3)O47—P11—O54109.6 (3)
O7—Al3—O9109.7 (3)O47—P11—O55ii109.7 (3)
O7—Al3—O12109.2 (3)O47—P11—O56109.4 (3)
O8—Al3—O9110.3 (3)O54—P11—O55ii109.7 (3)
O8—Al3—O12109.0 (3)O54—P11—O56109.4 (3)
O9—Al3—O12109.4 (3)O55ii—P11—O56109.0 (3)
O13ii—Al4—O14108.1 (3)O48—P12—O49vi108.9 (3)
O13ii—Al4—O21iii111.0 (3)O48—P12—O50v109.6 (3)
O13ii—Al4—O22108.8 (3)O48—P12—O57109.6 (3)
O14—Al4—O21iii109.7 (3)O49vi—P12—O50v109.3 (3)
O14—Al4—O22109.5 (3)O49vi—P12—O57109.6 (3)
O21iii—Al4—O22109.8 (3)O50v—P12—O57110.0 (3)
O15—Al5—O16110.4 (3)O58—P13—O61109.1 (3)
O15—Al5—O17110.0 (3)O58—P13—O62109.8 (3)
O15—Al5—O23109.7 (3)O58—P13—O63109.0 (3)
O16—Al5—O17108.8 (3)O61—P13—O62108.4 (3)
O16—Al5—O23109.3 (3)O61—P13—O63110.3 (3)
O17—Al5—O23108.6 (3)O62—P13—O63110.3 (3)
O18—Al6—O19ii110.0 (3)O59—P14—O64ii108.2 (3)
O18—Al6—O20110.4 (3)O59—P14—O65108.7 (3)
O18—Al6—O24108.9 (3)O59—P14—O66110.3 (3)
O19ii—Al6—O20108.6 (3)O64ii—P14—O65109.4 (3)
O19ii—Al6—O24109.1 (3)O64ii—P14—O66109.9 (3)
O20—Al6—O24109.8 (3)O65—P14—O66110.3 (3)
O25—Al7—O26ii109.3 (3)O60—P15—O67109.4 (3)
O25—Al7—O27110.3 (3)O60—P15—O68108.6 (3)
O25—Al7—O34109.6 (3)O60—P15—O69110.0 (3)
O26ii—Al7—O27109.5 (3)O67—P15—O68108.6 (3)
O26ii—Al7—O34109.2 (3)O67—P15—O69110.5 (3)
O27—Al7—O34109.1 (3)O68—P15—O69109.8 (3)
O28—Al8—O29108.9 (3)O70—P16—O75109.1 (3)
O28—Al8—O30109.6 (3)O70—P16—O76109.0 (3)
O28—Al8—O35108.9 (3)O70—P16—O77109.6 (3)
O29—Al8—O30109.9 (3)O75—P16—O76110.0 (3)
O29—Al8—O35109.7 (3)O75—P16—O77110.2 (3)
O30—Al8—O35109.9 (3)O76—P16—O77108.9 (3)
O31—Al9—O32109.5 (3)O71—P17—O78109.2 (3)
O31—Al9—O33109.4 (3)O71—P17—O79109.1 (3)
O31—Al9—O36109.3 (3)O71—P17—O80iv109.5 (3)
O32—Al9—O33110.1 (3)O78—P17—O79109.9 (3)
O32—Al9—O36108.8 (3)O78—P17—O80iv110.2 (3)
O33—Al9—O36109.8 (3)O79—P17—O80iv109.0 (3)
O37—Al10—O38iv110.4 (3)O72—P18—O73v110.1 (3)
O37—Al10—O45iii110.2 (3)O72—P18—O74vii109.0 (3)
O37—Al10—O46108.7 (3)O72—P18—O81109.4 (3)
O38iv—Al10—O45iii108.9 (3)O73v—P18—O74vii108.9 (3)
O38iv—Al10—O46109.1 (3)O73v—P18—O81110.0 (3)
O45iii—Al10—O46109.5 (3)O74vii—P18—O81109.3 (3)
O39—Al11—O40109.1 (3)O82—P19—O85109.1 (3)
O39—Al11—O41110.0 (3)O82—P19—O86ii109.7 (3)
O39—Al11—O47109.5 (3)O82—P19—O87109.2 (3)
O40—Al11—O41109.1 (3)O85—P19—O86ii108.7 (3)
O40—Al11—O47109.6 (3)O85—P19—O87110.0 (3)
O41—Al11—O47109.5 (3)O86ii—P19—O87110.0 (3)
O42—Al12—O43109.6 (3)O83—P20—O88108.7 (3)
O42—Al12—O44iv109.8 (3)O83—P20—O89108.3 (3)
O42—Al12—O48109.9 (3)O83—P20—O90110.4 (3)
O43—Al12—O44iv109.1 (3)O88—P20—O89109.4 (3)
O43—Al12—O48109.4 (3)O88—P20—O90110.2 (3)
O44iv—Al12—O48109.0 (3)O89—P20—O90109.9 (3)
O49—Al13—O50109.3 (3)O84—P21—O91109.9 (3)
O49—Al13—O51109.8 (3)O84—P21—O92108.4 (3)
O49—Al13—O58109.3 (3)O84—P21—O93109.8 (3)
O50—Al13—O51109.6 (3)O91—P21—O92108.4 (3)
O50—Al13—O58109.4 (3)O91—P21—O93110.0 (3)
O51—Al13—O58109.4 (3)O92—P21—O93110.4 (3)
O52ii—Al14—O53109.7 (3)O3viii—P22—O4viii110.0 (3)
O52ii—Al14—O54110.0 (3)O3viii—P22—O5viii110.3 (3)
O52ii—Al14—O59109.3 (3)O3viii—P22—O94109.6 (3)
O53—Al14—O54110.0 (3)O4viii—P22—O5viii109.1 (3)
O53—Al14—O59108.7 (3)O4viii—P22—O94108.9 (3)
O54—Al14—O59109.2 (3)O5viii—P22—O94109.0 (3)
O55—Al15—O56109.4 (3)O6viii—P23—O7ix110.0 (3)
O55—Al15—O57109.7 (3)O6viii—P23—O8viii110.2 (3)
O55—Al15—O60109.5 (3)O6viii—P23—O95109.5 (3)
O56—Al15—O57109.4 (3)O7ix—P23—O8viii108.9 (3)
O56—Al15—O60109.7 (3)O7ix—P23—O95109.3 (3)
O57—Al15—O60109.2 (3)O8viii—P23—O95108.8 (3)
O61ii—Al16—O62108.8 (3)O1x—P24—O2xi108.7 (3)
O61ii—Al16—O69iii109.4 (3)O1x—P24—O9viii110.3 (3)
O61ii—Al16—O70108.8 (3)O1x—P24—O96111.0 (3)
O62—Al16—O69iii110.4 (3)O2xi—P24—O9viii109.5 (3)
O62—Al16—O70109.3 (3)O2xi—P24—O96108.1 (3)
O69iii—Al16—O70110.1 (3)O9viii—P24—O96109.2 (3)
O63—Al17—O64110.5 (3)Al1—O1—P24xii145.0 (4)
O63—Al17—O65110.0 (3)Al1—O2—P24xiii145.1 (5)
O63—Al17—O71109.2 (3)Al1—O3—P22xiv145.6 (7)
O64—Al17—O65109.4 (3)Al2iv—O4—P22xiv143.8 (5)
O64—Al17—O71108.9 (3)Al2—O5—P22xiv143.5 (4)
O65—Al17—O71108.8 (3)Al2—O6—P23xiv157.6 (8)
O66—Al18—O67ii110.0 (3)Al3—O7—P23xv142.8 (4)
O66—Al18—O68109.8 (3)Al3—O8—P23xiv142.9 (5)
O66—Al18—O72109.6 (3)Al3—O9—P24xiv148.5 (7)
O67ii—Al18—O68108.8 (3)Al1—O10—P1150.1 (8)
O67ii—Al18—O72109.8 (3)Al2—O11—P2149.5 (6)
O68—Al18—O72108.9 (3)Al3—O12—P3152.1 (7)
O73—Al19—O74108.8 (3)Al4iv—O13—P1151.3 (6)
O73—Al19—O75109.7 (3)Al4—O14—P1138.6 (5)
O73—Al19—O82109.6 (3)Al5—O15—P1159.0 (8)
O74—Al19—O75109.9 (3)Al5—O16—P2iv144.4 (5)
O74—Al19—O82109.7 (3)Al5—O17—P2142.6 (4)
O75—Al19—O82109.1 (3)Al6—O18—P2143.2 (7)
O76—Al20—O77iv108.9 (3)Al6iv—O19—P3138.7 (5)
O76—Al20—O78110.4 (3)Al6—O20—P3142.3 (5)
O76—Al20—O83109.4 (3)Al4xvi—O21—P3151.6 (4)
O77iv—Al20—O78109.9 (3)Al4—O22—P4144.1 (6)
O77iv—Al20—O83109.3 (3)Al5—O23—P5166.2 (9)
O78—Al20—O83109.0 (3)Al6—O24—P6142.1 (6)
O79—Al21—O80109.6 (3)Al7—O25—P6xvii145.6 (5)
O79—Al21—O81109.3 (3)Al7iv—O26—P6xvii143.3 (4)
O79—Al21—O84109.0 (3)Al7—O27—P4143.0 (6)
O80—Al21—O81110.2 (3)Al8—O28—P4141.3 (5)
O80—Al21—O84109.4 (3)Al8—O29—P4iv146.9 (5)
O81—Al21—O84109.4 (3)Al8—O30—P5167.5 (7)
O85—Al22—O86109.3 (3)Al9—O31—P5142.8 (4)
O85—Al22—O93iii110.1 (3)Al9—O32—P5i143.1 (4)
O85—Al22—O94108.9 (3)Al9—O33—P6142.1 (6)
O86—Al22—O93iii109.9 (3)Al7—O34—P7155.1 (6)
O86—Al22—O94109.1 (3)Al8—O35—P8156.7 (7)
O93iii—Al22—O94109.5 (3)Al9—O36—P9149.3 (6)
O87—Al23—O88110.4 (3)Al10—O37—P7138.2 (5)
O87—Al23—O89ii109.8 (3)Al10i—O38—P7147.2 (5)
O87—Al23—O95109.4 (3)Al11—O39—P7174.4 (8)
O88—Al23—O89ii109.7 (3)Al11—O40—P8141.6 (5)
O88—Al23—O95109.1 (3)Al11—O41—P8i140.7 (4)
O89ii—Al23—O95108.4 (3)Al12—O42—P8140.8 (6)
O90—Al24—O91109.9 (3)Al12—O43—P9140.0 (4)
O90—Al24—O92iv110.0 (3)Al12i—O44—P9137.0 (4)
O90—Al24—O96110.0 (3)Al10xvi—O45—P9168.6 (6)
O91—Al24—O92iv108.7 (3)Al10—O46—P10137.6 (5)
O91—Al24—O96110.2 (3)Al11—O47—P11169.8 (8)
O92iv—Al24—O96108.1 (3)Al12—O48—P12130.5 (5)
O10—P1—O13109.0 (3)Al13—O49—P12xviii141.2 (4)
O10—P1—O14110.0 (3)Al13—O50—P12xvii144.8 (5)
O10—P1—O15109.4 (3)Al13—O51—P10157.5 (8)
O13—P1—O14108.1 (3)Al14iv—O52—P10143.2 (5)
O13—P1—O15110.2 (3)Al14—O53—P10143.3 (5)
O14—P1—O15110.2 (3)Al14—O54—P11158.7 (9)
O11—P2—O16ii108.6 (3)Al15—O55—P11iv141.2 (5)
O11—P2—O17109.1 (3)Al15—O56—P11141.3 (4)
O11—P2—O18110.0 (3)Al15—O57—P12142.8 (6)
O16ii—P2—O17109.1 (3)Al13—O58—P13148.9 (7)
O16ii—P2—O18109.7 (3)Al14—O59—P14149.2 (6)
O17—P2—O18110.4 (3)Al15—O60—P15150.5 (6)
O12—P3—O19108.6 (3)Al16iv—O61—P13140.9 (5)
O12—P3—O20109.1 (3)Al16—O62—P13142.6 (5)
O12—P3—O21109.7 (3)Al17—O63—P13156.9 (7)
O19—P3—O20108.4 (3)Al17—O64—P14iv141.0 (4)
O19—P3—O21110.2 (3)Al17—O65—P14144.1 (5)
O20—P3—O21110.7 (3)Al18—O66—P14150.8 (8)
O22—P4—O27108.8 (3)Al18iv—O67—P15142.0 (5)
O22—P4—O28109.2 (3)Al18—O68—P15140.4 (5)
O22—P4—O29ii109.9 (3)Al16xvi—O69—P15153.6 (5)
O27—P4—O28109.8 (3)Al16—O70—P16149.4 (7)
O27—P4—O29ii110.0 (3)Al17—O71—P17173.5 (7)
O28—P4—O29ii109.2 (3)Al18—O72—P18148.2 (7)
O23—P5—O30110.0 (3)Al19—O73—P18xvii143.7 (4)
O23—P5—O31109.3 (3)Al19—O74—P18xix144.7 (5)
O23—P5—O32iv108.5 (3)Al19—O75—P16146.9 (7)
O30—P5—O31109.7 (3)Al20—O76—P16144.4 (5)
O30—P5—O32iv110.0 (3)Al20i—O77—P16144.0 (4)
O31—P5—O32iv109.3 (3)Al20—O78—P17158.1 (8)
O24—P6—O25v109.0 (3)Al21—O79—P17142.1 (4)
O24—P6—O26v109.3 (3)Al21—O80—P17i141.9 (4)
O24—P6—O33109.3 (3)Al21—O81—P18148.5 (7)
O25v—P6—O26v109.2 (3)Al19—O82—P19153.3 (8)
O25v—P6—O33109.9 (3)Al20—O83—P20153.7 (7)
O26v—P6—O33110.2 (3)Al21—O84—P21149.4 (7)
O34—P7—O37109.7 (3)Al22—O85—P19140.1 (5)
O34—P7—O38109.1 (3)Al22—O86—P19iv139.1 (5)
O34—P7—O39108.8 (3)Al23—O87—P19156.5 (8)
O37—P7—O38109.8 (3)Al23—O88—P20142.4 (4)
O37—P7—O39110.2 (3)Al23iv—O89—P20142.2 (4)
O38—P7—O39109.2 (3)Al24—O90—P20154.3 (9)
O35—P8—O40110.1 (3)Al24—O91—P21141.8 (4)
O35—P8—O41iv109.3 (3)Al24i—O92—P21142.1 (5)
O35—P8—O42109.9 (3)Al22xvi—O93—P21152.9 (5)
O40—P8—O41iv109.1 (3)Al22—O94—P22147.4 (7)
O40—P8—O42109.2 (3)Al23—O95—P23175.1 (8)
O41iv—P8—O42109.3 (3)Al24—O96—P24149.0 (7)
Symmetry codes: (i) x, y4, z; (ii) x, y+1, z; (iii) x, y+1, z1/2; (iv) x, y1, 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) x1, y, z1/2; (xiii) x1, y+1, z1/2; (xiv) x1, y, z; (xv) x1, y1, z; (xvi) x, y4, z+1/2; (xvii) x, y4, z1/2; (xviii) x, y, z1/2; (xix) x, y3, z1/2.

Experimental details

(triclinic-AlPO4)(monoclinic-AlPO4)
Crystal data
Chemical formulaAlPO4AlPO4
Mr121.95121.95
Crystal system, space groupTriclinic, F1Monoclinic, Pc
Temperature (K)295295
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
V3)14343.2 (9)4374.7 (4)
Z16048
Radiation typeCu Kα1, λ = 1.540562 ÅCu Kα1, λ = 1.540562 Å
µ (mm1)8.168.03
Specimen shape, size (mm)Cylinder, 10 × 0.5Cylinder, ? × ? × ?
Data collection
DiffractometerSiemens D5000
diffractometer
Siemens D5000
diffractometer
Specimen mounting0.5 mm glass capillary0.5 mm glass capillary
Data collection modeTransmissionTransmission
Scan methodStepStep
2θ values (°)2θmin = 10 2θmax = 90 2θstep = 0.0082θmin = 15 2θmax = 85 2θstep = 0.008
Refinement
R factors and goodness of fitRp = 0.016, Rwp = 0.022, Rexp = 0.012, χ2 = 4.666Rp = 0.017, Rwp = 0.023, Rexp = 0.015, χ2 = 3.204
No. of data points102948995
No. of parameters745459
No. of restraints??

Computer programs: DIFFRAC-AT V3.0), GSAS (Larson & von Dreele, 1994), GSAS, WATOMS 3.0 (E. Dowty, 1994), WINWORD 6.0.

 

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