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The structures of tripotassium digallium tris(phosphate), K3Ga2(PO4)3, and tris­odium gallium bis(phosphate), Na3­Ga(PO4)2, have different irregular one-dimensional alkali ion-containing channels along the a axis of the ortho­rhom­bic and triclinic unit cells, respectively. The anionic subsystems consist of vortex-linked PO4 tetra­hedra and GaO4 tetra­hedra or GaO5 trigonal bipyramids in the first and second structure, respectively.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270107061963/iz3036sup1.cif
Contains datablocks global, I, II

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270107061963/iz3036Isup2.hkl
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270107061963/iz3036IIsup3.hkl
Contains datablock II

Comment top

Several sodium and potassium phosphates containing gallium are known, such as K2Ga2P8O24 (Palkina et al., 1979) and Na3GaP8O23 (Palkina et al., 1993). A short overview of condensed phosphates of alkaline and trivalent metals was given by Grunze et al. (1990). Here, we report the structures of K3Ga2(PO4)3, (I), and Na3Ga(PO4)2, (II). The structure of (I) appears to be isotypic with that of K3Al2(PO4)3 (Nandini Devi & Vidyasagar, 2000). It is noted that these structures are related to the NASICON super ionic conductors, such as Na3Sc2(PO4)3 (Susman et al., 1983) or Na3Fe2(PO4)3 (d'Yvoire et al., 1983).

Fig. 1 shows the constituent polyhedra for the structure of (I). Both trivalent Ga and pentavalent P are in tetrahedral coordination by O, with Ga—O distances ranging between 1.799 (4) and 1.820 (4) Å and P—O distances between 1.489 (4) and 1.597 (4) Å. The coordination environment of the three independent K atoms is variable and irregular. Atom K3 is approximately at the base of a tetrahedron formed by atoms O11, O13, O19 and O20, whereas atom K4 is sixfold and K5 sevenfold coordinated by O. The Brown criterion that a ligand should contribute at least 4% to the total bond-valence sum in order to be considered being bonded [Brown, 2002; calculations using VaList (Wills & Brown, 1999)] gives a maximum bonded distance of about 3.2 Å for K—O. Not including the K4—O13 distance [3.114 Å and a bond valence contribution (BVC) of 0.070] and the K4—O14 distance (3.21 Å, BVC 0.054) gives a bond-valence sum (BVS) for atom K4 of 0.991. For atom K5, the bond-valence calculations are less conclusive: in order to arrive at a BVS close to 1.00, the K5—O20 contribution [3.000 (5) Å, BVC 0.096, thus beyond the Brown criterion of 4%] should not be included. Somewhat arbitrarily, however, in Fig. 1 K—O bonds are drawn up to 3.0 Å, thus including the K4—O20 contact.

The constituent polyhedra for the structure of (II) are given in Fig. 2. The P environment is very similar to that in the structure of (I), with P—O distances in the range 1.488 (4)–1.576 (3) Å. The coordination of Ga, however, is not tetrahedral but trigonal bipyrimadal, with Ga—O distances in the range 1.840 (3)–1.968 (4) Å. The Na environment is like the K environment in (I), variable and irregular. There are six independent Na atoms, one fourfold coordinated, four fivefold coordinated and one sevenfold coordinated.

The crystallographic symmetry of the structures of compounds (I) and (II) is very different, Pna21 and P1, respectively, but their topology is quite similar. They consist of three-dimensional [Ga2P3O12]3- and [GaP2O8]2- anionic frameworks for (I) and (II), respectively, with one-dimensional channels occupied by the countercations K+ and Na+. The anionic subsystem of (I) consists of an interconnected network of corner-sharing tetrahedra, where both types of tetrahedra, viz. GaO4 and PO4, are only connected to each other. Fig. 3 gives a view down the c axis, showing the irregularly shaped K+ one-dimensional channels of different size. The anionic famework of (II) consists of GaO4 trigonal bipyramids which share all five corners with PO4 tetrahedra. Fig. 4 gives a view down the a axis, showing different irregularly shaped one-dimensional Na+ channels. The largest tunnels are delimited by 12 vertex-linked GaO4 trigonal bipyramids and PO4 tetrahedra.

Related literature top

For related literature, see: Beaurain et al. (2006); Brown (2002); Flack (1983); Grunze et al. (1990); Nandini & Vidyasagar (2000); Palatinus & Chapuis (2007); Palkina et al. (1979, 1993); Susman et al. (1983); Wills & Brown (1999); Yvoire et al. (1983).

Experimental top

The GaPO4 compound with the α-quartz structure was obtained in powder form by dissolving 4 N Ga metal in nitric acid followed by precipitation with phosphoric acid, as described by Beaurain et al. (2006). K2MoO4 and Na2PO3F used as starting materials were commercial products (Fluka). The crystal growth experiments reported were carried out in air in a single temperature zone in an SiC resistance heater furnace and a Eurotherm temperature controller. For compound (I), 85 wt% of K2MoO4 was mixed with 15 wt% of α-GaPO4 and homogenized in an agate mortar. For compound (II), 60 wt% of Na2PO3F was mixed with 40 wt% of GaPO4. The mixtures were placed in Pt crucibles covered with a lid, heated from room temperature to 1223 K at a ramp rate of 150 K h-1 and held at this temperature for 5 h for homogenization. The melted charges were then slowly cooled down at a rate of 2 K h-1 to 873 K. After 5 h at 873 K, the charges were cooled to room temperature at 200 K h-1.

Refinement top

Structure (I) was solved in space group P1 in 216 iterations using default values for the charge flipping parameters, followed by five low-density elimination cycles. The systematic reflection extinctions pointed to P21nb or Pmnb as possible space-group symmetries. The non-centrosymmetric space group P21nb prevaled over the centrosymmetric space group Pmnb since an analysis of the symmetry operations in the resulting electron-density map (Palatinus & Chapuis, 2007), i.e. before attribution of the atom types, showed that the mx mirror plane and the inversion centre were clearly absent with agreement factors of 0.37 and 0.45, respectively (0.10, 0.03, and 0.07 for the 21 screw axis, the n-glide and the b-glide, respectively). The coordinates were subsequently transformed to those compatable with the standard setting of P21nb, viz. Pna21. The refined Flack (1983) parameter of (I) showed that the crystal was single-domain. The structure of (II) was solved in a similar way and the presence of the inversion centre was established on the basis of an analysis of the electron-density map before attribution of the atom types.

Computing details top

For both compounds, data collection: CrysAlis CCD (Oxford Diffraction, 2007); cell refinement: CrysAlis RED (Oxford Diffraction, 2007); data reduction: CrysAlis RED (Oxford Diffraction, 2007); program(s) used to solve structure: SUPERFLIP (Palatinus & Chapuis, 2007); program(s) used to refine structure: CRYSTALS (Betteridge et al., 2003); molecular graphics: CAMERON (Watkin et al., 1996) and DRAWxtl (Finger et al., 2007); software used to prepare material for publication: CRYSTALS (Betteridge et al., 2003).

Figures top
[Figure 1] Fig. 1. The full coordination environment around each unique metal centre in the asymmetric unit of (I). Symmetry codes are as given in Table 1. Displacement ellipsoids are drawn at the 75% level.
[Figure 2] Fig. 2. The full coordination environment around each unique metal centre in the asymmetric unit of (II). Symmetry codes are as given in Table 2. Displacement ellipsoids are drawn at the 75% level.
[Figure 3] Fig. 3. The polyhedral network of (I), viewed along the c axis. GaO4 tetrahedra are depicted with light shading and PO4 tetrahedra with medium shading.
[Figure 4] Fig. 4. The polyhedral network of (II), viewed along the a axis. GaO4 tetrahedra are depicted with light shading and PO4 tetrahedra with medium shading.
(I) tripotassium digallium triphosphate top
Crystal data top
K3Ga2(PO4)3F(000) = 1040
Mr = 541.65Dx = 2.907 Mg m3
Orthorhombic, Pna21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2c -2nCell parameters from 13242 reflections
a = 8.67110 (15) Åθ = 2.6–32.4°
b = 17.0109 (3) ŵ = 5.81 mm1
c = 8.38857 (16) ÅT = 293 K
V = 1237.34 (4) Å3Prism, colourless
Z = 40.25 × 0.16 × 0.12 mm
Data collection top
Oxford Diffraction Xcalibur
diffractometer
3885 independent reflections
Radiation source: Enhance (Mo) X-ray Source3024 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.032
Detector resolution: 8.4205 pixels mm-1θmax = 32.5°, θmin = 2.6°
ω scansh = 1212
Absorption correction: multi-scan
[CrysAlis RED (Oxford Diffraction, 2007)] empirical (using intensity measurements) absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm]
k = 2524
Tmin = 0.507, Tmax = 1.000l = 1112
24311 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: full Method = Modified Sheldrick w = 1/[σ2(F2) + (0.04P)2],
where P = [max(Fo2,0) + 2Fc2]/3
R[F2 > 2σ(F2)] = 0.034(Δ/σ)max = 0.001
wR(F2) = 0.088Δρmax = 1.32 e Å3
S = 0.98Δρmin = 1.74 e Å3
3885 reflectionsAbsolute structure: Flack (1983), 1691 Friedel-pairs
182 parametersAbsolute structure parameter: 0.014 (15)
1 restraint
Crystal data top
K3Ga2(PO4)3V = 1237.34 (4) Å3
Mr = 541.65Z = 4
Orthorhombic, Pna21Mo Kα radiation
a = 8.67110 (15) ŵ = 5.81 mm1
b = 17.0109 (3) ÅT = 293 K
c = 8.38857 (16) Å0.25 × 0.16 × 0.12 mm
Data collection top
Oxford Diffraction Xcalibur
diffractometer
3885 independent reflections
Absorption correction: multi-scan
[CrysAlis RED (Oxford Diffraction, 2007)] empirical (using intensity measurements) absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm]
3024 reflections with I > 2σ(I)
Tmin = 0.507, Tmax = 1.000Rint = 0.032
24311 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0341 restraint
wR(F2) = 0.088Δρmax = 1.32 e Å3
S = 0.98Δρmin = 1.74 e Å3
3885 reflectionsAbsolute structure: Flack (1983), 1691 Friedel-pairs
182 parametersAbsolute structure parameter: 0.014 (15)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
P10.15194 (16)0.71520 (9)1.28804 (18)0.0072
P20.29802 (17)0.81310 (9)0.79667 (18)0.0087
P30.26191 (18)0.50328 (10)0.86661 (19)0.0107
K40.45271 (15)0.64660 (8)0.59513 (16)0.0126
K50.00977 (15)0.90013 (8)1.12307 (16)0.0142
K60.18095 (18)0.51039 (8)0.39470 (18)0.0212
Ga70.13278 (6)0.66831 (3)0.94007 (10)0.0080
Ga80.34700 (6)0.84139 (3)1.42835 (10)0.0079
O90.2085 (5)0.8010 (2)1.2861 (5)0.0103
O100.0312 (4)0.7091 (2)1.4225 (5)0.0126
O110.2809 (5)0.6573 (3)1.3087 (5)0.0148
O120.0625 (4)0.7052 (3)1.1300 (5)0.0114
O130.1859 (6)0.8666 (3)0.8761 (6)0.0226
O140.2647 (5)0.8088 (3)0.6167 (5)0.0218
O150.2904 (5)0.7266 (2)0.8591 (5)0.0164
O160.4661 (5)0.8404 (3)0.8104 (5)0.0228
O170.2189 (5)0.5732 (3)0.9791 (5)0.0143
O180.4055 (5)0.4651 (2)0.9277 (6)0.0161
O190.1208 (5)0.4443 (2)0.8917 (5)0.0169
O200.2674 (5)0.5301 (3)0.6966 (5)0.0156
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
P10.0075 (6)0.0074 (6)0.0068 (6)0.0014 (6)0.0001 (6)0.0001 (5)
P20.0107 (7)0.0093 (7)0.0061 (6)0.0000 (6)0.0011 (6)0.0004 (6)
P30.0142 (7)0.0060 (7)0.0120 (6)0.0003 (6)0.0010 (6)0.0003 (6)
K40.0117 (6)0.0108 (6)0.0154 (6)0.0003 (5)0.0008 (5)0.0001 (5)
K50.0119 (6)0.0192 (7)0.0115 (5)0.0002 (6)0.0004 (5)0.0016 (5)
K60.0227 (7)0.0143 (7)0.0266 (8)0.0019 (6)0.0056 (5)0.0007 (6)
Ga70.0083 (3)0.0081 (3)0.0076 (3)0.0012 (2)0.0007 (3)0.0005 (3)
Ga80.0071 (2)0.0092 (3)0.0073 (3)0.0001 (2)0.0003 (3)0.0004 (3)
O90.0125 (19)0.0055 (19)0.0129 (18)0.0025 (17)0.0041 (18)0.0024 (17)
O100.0131 (18)0.0157 (19)0.0090 (18)0.0051 (16)0.0009 (19)0.0029 (19)
O110.018 (2)0.012 (2)0.015 (2)0.0042 (18)0.0009 (18)0.0003 (19)
O120.0090 (18)0.016 (2)0.0094 (18)0.0018 (17)0.0001 (16)0.0056 (16)
O130.026 (3)0.015 (2)0.027 (2)0.003 (2)0.016 (2)0.003 (2)
O140.016 (2)0.039 (3)0.0099 (18)0.005 (2)0.0018 (19)0.004 (2)
O150.019 (2)0.010 (2)0.020 (2)0.005 (2)0.0024 (19)0.0004 (17)
O160.020 (2)0.035 (3)0.014 (2)0.006 (2)0.0088 (19)0.009 (2)
O170.023 (2)0.007 (2)0.0126 (19)0.0040 (19)0.0056 (18)0.0038 (15)
O180.0168 (19)0.0145 (19)0.017 (2)0.0040 (16)0.005 (2)0.004 (2)
O190.017 (2)0.0068 (19)0.027 (3)0.0003 (17)0.0070 (18)0.0053 (17)
O200.017 (2)0.018 (2)0.013 (2)0.0022 (19)0.0020 (18)0.0006 (18)
Geometric parameters (Å, º) top
P1—O91.540 (4)K4—O11vii2.833 (4)
P1—O101.542 (4)K4—O13iv3.114 (5)
P1—O111.500 (5)K4—O143.210 (5)
P1—O121.546 (4)K4—O14iv2.815 (5)
P2—O131.489 (5)K4—O152.956 (5)
P2—O141.539 (5)K4—O18viii2.663 (4)
P2—O151.563 (5)K4—O202.690 (5)
P2—O161.534 (5)K5—P3v3.342 (2)
P3—Ga8i2.9570 (18)K5—O92.771 (4)
P3—O171.564 (4)K5—O11ii2.706 (4)
P3—O181.495 (4)K5—O123.348 (4)
P3—O191.596 (4)K5—O132.636 (5)
P3—O201.498 (4)K5—O17ii2.833 (4)
Ga7—O16ii1.815 (4)K5—O18v2.879 (5)
Ga7—O121.817 (4)K5—O18ii2.960 (4)
Ga7—O151.820 (4)K5—O20v3.000 (5)
Ga7—O171.812 (4)K6—O11vii2.742 (5)
Ga8—O14iii1.820 (4)K6—O13i2.709 (5)
Ga8—O10iv1.815 (4)K6—O16i3.239 (5)
Ga8—O19v1.798 (4)K6—O19ix2.728 (5)
Ga8—O91.827 (4)K6—O202.663 (4)
K4—O10vi2.930 (4)
O9—P1—O10106.7 (2)O14iv—K4—O15106.58 (13)
O9—P1—O11112.7 (3)O10vi—K4—O18viii103.27 (13)
O10—P1—O11112.2 (2)O11vii—K4—O18viii80.88 (14)
O9—P1—O12104.8 (3)O13iv—K4—O18viii92.75 (14)
O10—P1—O12106.2 (2)O14—K4—O18viii151.31 (13)
O11—P1—O12113.6 (2)O14iv—K4—O18viii77.44 (14)
O13—P2—O14110.2 (3)O10vi—K4—O20155.86 (13)
O13—P2—O15113.4 (3)O11vii—K4—O2090.11 (14)
O14—P2—O15106.0 (3)O13iv—K4—O2095.45 (13)
O13—P2—O16113.7 (3)O14—K4—O20108.19 (13)
O14—P2—O16105.5 (2)O14iv—K4—O20138.78 (15)
O15—P2—O16107.4 (3)O15—K4—O18viii160.63 (13)
Ga8i—P3—O17121.78 (18)O15—K4—O2079.50 (13)
Ga8i—P3—O1878.53 (17)O18viii—K4—O2085.24 (13)
O17—P3—O18108.8 (3)P3v—K5—O969.47 (10)
Ga8i—P3—O1931.40 (16)P3v—K5—O11ii105.81 (10)
O17—P3—O19102.5 (2)O9—K5—O11ii87.26 (13)
O18—P3—O19108.6 (2)P3v—K5—O12115.37 (8)
Ga8i—P3—O20117.41 (19)O9—K5—O1245.91 (11)
O17—P3—O20110.5 (3)O11ii—K5—O1274.47 (12)
O18—P3—O20115.6 (3)P3v—K5—O13104.52 (12)
O19—P3—O20110.0 (2)O9—K5—O1384.05 (15)
O16ii—Ga7—O12106.64 (18)O11ii—K5—O13143.06 (15)
O16ii—Ga7—O15114.7 (2)O12—K5—O1373.76 (13)
O12—Ga7—O15113.01 (19)P3v—K5—O17ii134.73 (10)
O16ii—Ga7—O17111.4 (2)O9—K5—O17ii149.46 (13)
O12—Ga7—O17106.73 (19)O11ii—K5—O17ii69.52 (13)
O15—Ga7—O17104.2 (2)O12—K5—O17ii106.71 (12)
O14iii—Ga8—O10iv103.0 (2)O13—K5—O17ii102.44 (15)
O14iii—Ga8—O19v120.4 (2)P3v—K5—O18v26.49 (9)
O10iv—Ga8—O19v108.65 (19)O9—K5—O18v68.70 (12)
O14iii—Ga8—P3v108.08 (17)O11ii—K5—O18v79.34 (12)
O10iv—Ga8—P3v135.85 (13)O12—K5—O18v109.26 (11)
O19v—Ga8—P3v27.55 (14)O13—K5—O18v129.25 (15)
O14iii—Ga8—O9101.2 (2)P3v—K5—O18ii96.47 (10)
O10iv—Ga8—O9112.54 (19)O9—K5—O18ii159.12 (12)
O19v—Ga8—O9110.84 (19)O11ii—K5—O18ii112.00 (13)
P3v—Ga8—O991.46 (13)O12—K5—O18ii144.94 (12)
Ga8—O9—P1124.0 (3)O13—K5—O18ii84.78 (15)
Ga8ii—O10—P1130.5 (3)P3v—K5—O20v26.62 (8)
Ga7—O12—P1128.5 (2)O9—K5—O20v86.92 (12)
Ga8vii—O14—P2139.8 (3)O11ii—K5—O20v128.34 (13)
Ga7—O15—P2132.1 (3)O12—K5—O20v129.67 (12)
Ga7iv—O16—P2141.0 (3)O13—K5—O20v87.01 (14)
Ga7—O17—P3131.9 (3)O17ii—K5—O18v122.96 (13)
Ga8i—O19—P3121.0 (3)O17ii—K5—O18ii50.81 (11)
O10vi—K4—O11vii69.45 (13)O18v—K5—O18ii105.79 (7)
O10vi—K4—O13iv106.48 (12)O17ii—K5—O20v122.89 (13)
O11vii—K4—O13iv171.18 (13)O18v—K5—O20v50.98 (11)
O10vi—K4—O1454.96 (11)O18ii—K5—O20v74.91 (12)
O11vii—K4—O1474.05 (12)O11vii—K6—O13i132.31 (16)
O13iv—K4—O14110.45 (12)O11vii—K6—O16i151.76 (13)
O10vi—K4—O14iv65.33 (13)O13i—K6—O16i49.39 (13)
O11vii—K4—O14iv122.85 (14)O11vii—K6—O19ix92.46 (13)
O13iv—K4—O14iv49.22 (12)O13i—K6—O19ix131.57 (15)
O14—K4—O14iv104.64 (8)O16i—K6—O19ix82.70 (12)
O10vi—K4—O1595.46 (12)O11vii—K6—O2092.66 (14)
O11vii—K4—O15110.80 (13)O13i—K6—O2092.78 (15)
O13iv—K4—O1577.03 (12)O16i—K6—O20115.53 (13)
O14—K4—O1547.16 (12)O19ix—K6—O20104.08 (14)
Symmetry codes: (i) x+1/2, y1/2, z1/2; (ii) x1/2, y+3/2, z; (iii) x, y, z+1; (iv) x+1/2, y+3/2, z; (v) x+1/2, y+1/2, z+1/2; (vi) x+1/2, y+3/2, z1; (vii) x, y, z1; (viii) x+1, y+1, z1/2; (ix) x, y+1, z1/2.
(II) trisodium gallium biphosphate top
Crystal data top
Na3Ga(PO4)2Z = 4
Mr = 328.64F(000) = 632
Triclinic, P1Dx = 3.194 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.8595 (3) ÅCell parameters from 7076 reflections
b = 8.8773 (3) Åθ = 2.8–32.4°
c = 9.1972 (3) ŵ = 4.70 mm1
α = 88.970 (3)°T = 293 K
β = 70.982 (3)°Square plate, grey
γ = 87.949 (3)°0.16 × 0.16 × 0.05 mm
V = 683.41 (4) Å3
Data collection top
Oxford Diffraction Xcalibur
diffractometer
4355 independent reflections
Radiation source: Enhance (Mo) X-ray Source2972 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.021
Detector resolution: 8.4205 pixels mm-1θmax = 32.5°, θmin = 2.8°
ω scansh = 1312
Absorption correction: multi-scan
[CrysAlis RED (Oxford Diffraction, 2007); empirical (using intensity measurements) absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm]
k = 1213
Tmin = 0.713, Tmax = 1.000l = 1313
13240 measured reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullPrimary atom site location: structure-invariant direct methods
R[F2 > 2σ(F2)] = 0.043 Method = Modified Sheldrick, w = 1/[σ2(F2) + (0.09P)2 + 0.01P],
where P = [max(Fo2,0) + 2Fc2]/3
wR(F2) = 0.138(Δ/σ)max = 0.000367
S = 1.00Δρmax = 3.29 e Å3
4355 reflectionsΔρmin = 1.79 e Å3
253 parameters
Crystal data top
Na3Ga(PO4)2γ = 87.949 (3)°
Mr = 328.64V = 683.41 (4) Å3
Triclinic, P1Z = 4
a = 8.8595 (3) ÅMo Kα radiation
b = 8.8773 (3) ŵ = 4.70 mm1
c = 9.1972 (3) ÅT = 293 K
α = 88.970 (3)°0.16 × 0.16 × 0.05 mm
β = 70.982 (3)°
Data collection top
Oxford Diffraction Xcalibur
diffractometer
4355 independent reflections
Absorption correction: multi-scan
[CrysAlis RED (Oxford Diffraction, 2007); empirical (using intensity measurements) absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm]
2972 reflections with I > 2σ(I)
Tmin = 0.713, Tmax = 1.000Rint = 0.021
13240 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.043253 parameters
wR(F2) = 0.1380 restraints
S = 1.00Δρmax = 3.29 e Å3
4355 reflectionsΔρmin = 1.79 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
P10.03084 (12)0.09021 (12)0.28901 (12)0.0098
P20.27862 (13)0.58821 (11)0.01685 (12)0.0086
P30.53414 (13)0.92663 (11)0.26700 (12)0.0083
P40.71514 (12)0.58554 (11)0.45404 (12)0.0074
Na50.6480 (2)0.2403 (2)0.3250 (3)0.0227
Na60.3468 (3)0.2494 (2)0.1318 (3)0.0281
Na70.9500 (2)0.4186 (2)0.1820 (2)0.0179
Na80.9210 (3)0.8266 (3)0.1086 (3)0.0326
Na90.1012 (2)0.6971 (2)0.4142 (2)0.0215
Na100.3055 (2)0.9074 (2)0.0695 (2)0.0197
Ga110.48246 (6)0.58319 (5)0.24474 (6)0.0151
Ga120.74886 (6)0.92008 (5)0.48941 (6)0.0109
O130.0390 (4)0.0657 (3)0.3563 (4)0.0149
O140.0964 (4)0.2128 (3)0.3468 (4)0.0138
O150.0960 (4)0.0772 (4)0.1165 (4)0.0240
O160.1756 (4)0.1188 (5)0.3420 (4)0.0274
O170.2096 (4)0.4335 (4)0.0419 (4)0.0194
O180.3155 (4)0.6488 (4)0.1577 (4)0.0212
O190.1723 (4)0.7055 (4)0.0273 (4)0.0191
O200.4448 (4)0.5810 (3)0.1156 (4)0.0115
O210.3843 (4)0.9157 (3)0.4119 (4)0.0175
O220.5097 (4)1.0435 (4)0.1573 (4)0.0271
O230.5637 (5)0.7718 (4)0.1911 (4)0.0259
O240.6828 (4)0.9619 (4)0.3077 (4)0.0238
O250.6360 (4)0.7371 (3)0.5265 (4)0.0195
O260.6325 (5)0.5215 (5)0.3472 (5)0.0305
O270.6911 (5)0.4724 (4)0.5855 (4)0.0316
O280.8876 (5)0.6046 (5)0.3677 (5)0.0369
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
P10.0062 (5)0.0149 (5)0.0074 (5)0.0020 (4)0.0012 (4)0.0013 (4)
P20.0076 (4)0.0089 (4)0.0103 (5)0.0019 (3)0.0042 (4)0.0038 (4)
P30.0101 (5)0.0063 (4)0.0081 (5)0.0020 (3)0.0025 (4)0.0001 (3)
P40.0089 (5)0.0059 (4)0.0083 (5)0.0014 (3)0.0038 (4)0.0016 (3)
Na50.0144 (9)0.0139 (9)0.0397 (13)0.0002 (7)0.0091 (9)0.0039 (8)
Na60.0145 (9)0.0167 (10)0.0484 (15)0.0023 (7)0.0046 (10)0.0147 (9)
Na70.0147 (9)0.0197 (9)0.0165 (9)0.0030 (7)0.0008 (8)0.0022 (7)
Na80.0309 (12)0.0505 (14)0.0149 (10)0.0232 (11)0.0074 (9)0.0060 (10)
Na90.0158 (9)0.0289 (10)0.0220 (10)0.0075 (8)0.0097 (8)0.0104 (8)
Na100.0169 (9)0.0140 (8)0.0251 (11)0.0007 (7)0.0026 (8)0.0017 (7)
Ga110.0190 (3)0.0133 (2)0.0132 (3)0.00296 (18)0.0059 (2)0.00136 (18)
Ga120.0094 (2)0.0098 (2)0.0130 (2)0.00012 (15)0.00310 (18)0.00068 (16)
O130.0127 (15)0.0101 (13)0.0185 (16)0.0008 (11)0.0003 (13)0.0014 (12)
O140.0111 (14)0.0153 (14)0.0145 (15)0.0014 (11)0.0036 (12)0.0060 (12)
O150.0243 (19)0.036 (2)0.0077 (15)0.0160 (15)0.0013 (14)0.0003 (14)
O160.0129 (16)0.049 (2)0.026 (2)0.0162 (15)0.0140 (15)0.0245 (17)
O170.0150 (16)0.0119 (15)0.0273 (19)0.0037 (12)0.0007 (14)0.0027 (13)
O180.0172 (16)0.0330 (19)0.0153 (16)0.0136 (14)0.0089 (14)0.0122 (14)
O190.0203 (17)0.0182 (16)0.0239 (18)0.0109 (13)0.0149 (15)0.0089 (13)
O200.0091 (13)0.0092 (13)0.0143 (15)0.0009 (10)0.0009 (12)0.0060 (11)
O210.0190 (16)0.0106 (14)0.0161 (16)0.0044 (12)0.0031 (13)0.0025 (12)
O220.0202 (18)0.0259 (18)0.026 (2)0.0097 (14)0.0037 (15)0.0187 (15)
O230.035 (2)0.0139 (15)0.0188 (18)0.0107 (14)0.0071 (16)0.0102 (13)
O240.0243 (18)0.039 (2)0.0144 (17)0.0195 (16)0.0130 (15)0.0020 (14)
O250.0193 (16)0.0078 (13)0.0230 (18)0.0029 (12)0.0051 (14)0.0060 (12)
O260.040 (2)0.033 (2)0.029 (2)0.0124 (18)0.0265 (19)0.0161 (17)
O270.037 (2)0.0233 (18)0.0217 (19)0.0158 (16)0.0061 (17)0.0116 (15)
O280.0129 (17)0.041 (2)0.046 (3)0.0075 (16)0.0070 (17)0.027 (2)
Geometric parameters (Å, º) top
P1—Na10i3.044 (2)Na6—O20iv2.390 (4)
P1—Na7ii3.192 (2)Na6—Na10iv3.305 (3)
P1—Na9iii3.214 (2)Na6—O152.783 (5)
P1—Na63.081 (2)Na6—O162.348 (4)
P1—O131.569 (3)Na6—O172.301 (4)
P1—O141.510 (3)Na7—O14vi2.314 (4)
P1—O151.506 (3)Na7—O19iv2.358 (4)
P1—O161.543 (4)Na7—O17vi2.247 (4)
P2—Na7iv3.143 (2)Na7—Na8viii3.350 (3)
P2—Na7ii3.225 (2)Na7—O282.317 (4)
P2—Na102.914 (2)Na8—O15iv2.273 (4)
P2—O171.507 (3)Na8—O19vi2.395 (4)
P2—O181.545 (4)Na8—O13ix2.619 (4)
P2—O191.517 (3)Na8—O15ix2.772 (5)
P2—O201.575 (3)Na8—O242.575 (5)
P3—Na5v3.108 (2)Na9—O27vii2.336 (4)
P3—Na103.141 (2)Na9—O14iii2.340 (4)
P3—O211.549 (3)Na9—O28ii2.256 (4)
P3—O221.494 (3)Na9—O13v2.543 (4)
P3—O231.528 (3)Na9—Na103.619 (3)
P3—O241.525 (4)Na9—O182.532 (4)
P4—Na73.051 (2)Na10—O15v2.282 (4)
P4—O251.551 (3)Na10—O22x2.239 (4)
P4—O261.531 (4)Na10—O182.429 (4)
P4—O271.523 (4)Na10—O192.508 (4)
P4—O281.489 (4)Na10—O222.555 (5)
Na5—O14vi2.341 (4)Ga11—O27vii1.873 (4)
Na5—O25vii2.444 (4)Ga11—O20iv1.857 (3)
Na5—O24i2.481 (4)Ga11—O181.966 (3)
Na5—O21vii2.703 (4)Ga11—O231.841 (3)
Na5—O19iv2.726 (4)Ga11—O261.923 (4)
Na5—O20iv2.781 (4)Ga12—O16vii1.901 (4)
Na5—Ga12i3.422 (2)Ga12—O21xi1.889 (3)
Na5—Na63.655 (3)Ga12—O13ix1.886 (3)
Na5—Na73.055 (3)Ga12—O241.968 (4)
Na5—O262.503 (4)Ga12—O251.905 (3)
Na6—O22i2.344 (4)
Na10i—P1—Na7ii118.11 (6)P4—Na7—P1vi109.68 (7)
Na10i—P1—Na9iii149.20 (7)P2iv—Na7—P1vi112.54 (6)
Na7ii—P1—Na9iii71.05 (6)P4—Na7—P2vi114.98 (6)
Na10i—P1—Na662.02 (6)P2iv—Na7—P2vi113.91 (6)
Na7ii—P1—Na671.42 (6)P1vi—Na7—P2vi109.16 (6)
Na9iii—P1—Na697.91 (7)P4—Na7—O2828.21 (10)
Na10i—P1—O1385.97 (12)P2iv—Na7—O28114.99 (14)
Na7ii—P1—O13145.31 (14)P1vi—Na7—O28116.21 (15)
Na9iii—P1—O13101.64 (13)P2vi—Na7—O2887.54 (11)
Na6—P1—O13142.69 (13)O15iv—Na8—O19vi90.13 (14)
Na10i—P1—O14159.83 (15)O15iv—Na8—Na7viii67.23 (11)
Na7ii—P1—O1442.44 (13)O19vi—Na8—Na7viii44.73 (9)
Na9iii—P1—O1442.67 (13)O15iv—Na8—O13ix136.23 (17)
Na6—P1—O14106.66 (14)O19vi—Na8—O13ix104.60 (14)
O13—P1—O14109.29 (18)Na7viii—Na8—O13ix146.89 (11)
Na10i—P1—O1546.36 (14)O15iv—Na8—O15ix86.20 (16)
Na7ii—P1—O1578.24 (15)O19vi—Na8—O15ix86.06 (14)
Na9iii—P1—O15148.35 (16)Na7viii—Na8—O15ix120.62 (11)
Na6—P1—O1564.35 (17)O13ix—Na8—O15ix54.89 (11)
O13—P1—O15108.0 (2)O15iv—Na8—O24101.84 (14)
Na10i—P1—O1675.29 (17)O19vi—Na8—O24165.69 (15)
Na7ii—P1—O16102.12 (16)Na7viii—Na8—O24147.99 (13)
Na9iii—P1—O1673.98 (17)O13ix—Na8—O2461.26 (11)
Na6—P1—O1648.02 (14)O15ix—Na8—O2486.94 (13)
O13—P1—O16108.4 (2)O27vii—Na9—O14iii89.60 (15)
O14—P1—O15114.46 (19)O27vii—Na9—O28ii117.67 (19)
O14—P1—O16110.5 (2)O14iii—Na9—O28ii124.09 (16)
O15—P1—O16106.0 (2)O27vii—Na9—O13v159.33 (16)
Na7iv—P2—Na7ii66.09 (6)O14iii—Na9—O13v92.69 (13)
Na7iv—P2—Na10104.55 (6)O28ii—Na9—O13v77.55 (15)
Na7ii—P2—Na10120.78 (6)O27vii—Na9—P1iii115.54 (13)
Na7iv—P2—O1774.59 (16)O14iii—Na9—P1iii25.93 (8)
Na7ii—P2—O1738.37 (13)O28ii—Na9—P1iii107.44 (12)
Na10—P2—O17158.24 (15)O13v—Na9—P1iii68.57 (9)
Na7iv—P2—O18149.19 (13)O27vii—Na9—Na1098.67 (12)
Na7ii—P2—O18101.05 (15)O14iii—Na9—Na10119.22 (11)
Na10—P2—O1856.42 (15)O28ii—Na9—Na10104.51 (15)
O17—P2—O18113.6 (2)O13v—Na9—Na1062.46 (9)
Na7iv—P2—O1946.05 (13)P1iii—Na9—Na10112.22 (7)
Na7ii—P2—O1984.62 (15)O27vii—Na9—O1863.36 (13)
Na10—P2—O1959.37 (14)O14iii—Na9—O18135.32 (14)
O17—P2—O19113.2 (2)O28ii—Na9—O18100.38 (15)
O18—P2—O19107.34 (19)O13v—Na9—O18101.66 (13)
Na7iv—P2—O2099.52 (13)P1iii—Na9—O18147.14 (12)
Na7ii—P2—O20145.69 (12)Na10—Na9—O1842.04 (10)
Na10—P2—O2092.45 (12)O15v—Na10—O22x110.45 (15)
O17—P2—O20109.21 (17)O15v—Na10—Na6iv155.57 (13)
O18—P2—O20104.89 (18)O22x—Na10—Na6iv45.13 (10)
O19—P2—O20108.17 (19)O15v—Na10—P2123.19 (13)
Na5v—P3—Na10119.04 (6)O22x—Na10—P296.86 (12)
Na5v—P3—O2199.10 (14)Na6iv—Na10—P268.25 (6)
Na10—P3—O2187.60 (15)O15v—Na10—P1v28.53 (9)
Na5v—P3—O2268.03 (18)O22x—Na10—P1v134.11 (12)
Na10—P3—O2253.58 (18)Na6iv—Na10—P1v167.01 (9)
O21—P3—O22111.24 (19)P2—Na10—P1v121.64 (7)
Na5v—P3—O23151.94 (15)O15v—Na10—P3118.15 (12)
Na10—P3—O2372.75 (18)O22x—Na10—P396.16 (13)
O21—P3—O23107.10 (19)Na6iv—Na10—P372.58 (6)
O22—P3—O23110.1 (2)P2—Na10—P3106.55 (7)
Na5v—P3—O2452.05 (16)P1v—Na10—P395.58 (6)
Na10—P3—O24158.88 (15)O15v—Na10—Na991.10 (11)
O21—P3—O24111.9 (2)O22x—Na10—Na9157.93 (12)
O22—P3—O24109.2 (2)Na6iv—Na10—Na9113.17 (7)
O23—P3—O24107.2 (2)P2—Na10—Na966.07 (5)
Na7—P4—O25148.57 (14)P1v—Na10—Na967.85 (5)
Na7—P4—O2667.91 (16)O15v—Na10—O18130.38 (15)
O25—P4—O26112.1 (2)O22x—Na10—O18114.04 (14)
Na7—P4—O27102.91 (15)Na6iv—Na10—O1871.67 (10)
O25—P4—O27106.9 (2)P2—Na10—O1832.00 (9)
O26—P4—O27106.1 (3)P1v—Na10—O18111.77 (11)
Na7—P4—O2847.36 (15)O15v—Na10—O1995.08 (15)
O25—P4—O28110.5 (2)O22x—Na10—O1996.07 (16)
O26—P4—O28109.6 (2)Na6iv—Na10—O1988.15 (10)
O27—P4—O28111.7 (3)P2—Na10—O1931.36 (8)
O14vi—Na5—O25vii143.49 (16)P1v—Na10—O19104.46 (10)
O14vi—Na5—O24i80.49 (13)O15v—Na10—O22103.60 (15)
O25vii—Na5—O24i100.04 (13)O22x—Na10—O2279.26 (17)
O14vi—Na5—O21vii73.34 (13)Na6iv—Na10—O2275.62 (10)
O25vii—Na5—O21vii74.81 (13)P2—Na10—O22130.54 (11)
O24i—Na5—O21vii62.36 (11)P1v—Na10—O2291.42 (10)
O14vi—Na5—O19iv80.43 (12)P3—Na10—Na976.80 (6)
O25vii—Na5—O19iv135.16 (14)P3—Na10—O1877.83 (10)
O24i—Na5—O19iv95.39 (13)Na9—Na10—O1844.28 (9)
O21vii—Na5—O19iv147.74 (12)P3—Na10—O19137.40 (11)
O14vi—Na5—P3i109.22 (10)Na9—Na10—O1976.70 (10)
O25vii—Na5—P3i79.28 (9)O18—Na10—O1959.93 (12)
O24i—Na5—P3i29.00 (9)P3—Na10—O2228.07 (8)
O21vii—Na5—P3i75.69 (9)Na9—Na10—O22100.82 (11)
O19iv—Na5—P3i96.12 (10)O18—Na10—O22105.13 (14)
O14vi—Na5—O20iv127.46 (13)O19—Na10—O22161.23 (14)
O25vii—Na5—O20iv82.77 (12)O27vii—Ga11—O20iv109.57 (16)
O24i—Na5—O20iv123.88 (13)O27vii—Ga11—O1883.71 (17)
O21vii—Na5—O20iv157.56 (12)O20iv—Ga11—O1895.47 (14)
O19iv—Na5—O20iv54.09 (10)O27vii—Ga11—O23128.44 (16)
O14vi—Na5—Ga12i60.55 (9)O20iv—Ga11—O23121.66 (14)
O25vii—Na5—Ga12i99.64 (10)O18—Ga11—O2385.99 (18)
O24i—Na5—Ga12i34.52 (8)O27vii—Ga11—O2691.83 (19)
O21vii—Na5—Ga12i33.39 (7)O20iv—Ga11—O2688.00 (15)
O19iv—Na5—Ga12i116.02 (9)O18—Ga11—O26175.07 (16)
O14vi—Na5—Na6156.82 (13)O23—Ga11—O2695.18 (19)
O25vii—Na5—Na659.41 (11)O16vii—Ga12—O21xi93.19 (17)
O24i—Na5—Na692.92 (10)O16vii—Ga12—O13ix90.20 (15)
O21vii—Na5—Na6123.17 (10)O21xi—Ga12—O13ix125.21 (14)
O19iv—Na5—Na678.08 (10)O16vii—Ga12—Na5v134.24 (14)
O14vi—Na5—Na748.62 (10)O21xi—Ga12—Na5v51.94 (11)
O25vii—Na5—Na7143.90 (11)O13ix—Ga12—Na5v89.25 (10)
O24i—Na5—Na7115.95 (12)O16vii—Ga12—O24176.89 (15)
O21vii—Na5—Na7118.64 (11)O21xi—Ga12—O2488.44 (16)
O19iv—Na5—Na747.73 (9)O13ix—Ga12—O2486.70 (15)
O14vi—Na5—O2695.17 (14)Na5v—Ga12—O2445.59 (12)
O25vii—Na5—O2683.11 (14)O16vii—Ga12—O2591.31 (17)
O24i—Na5—O26175.63 (15)O21xi—Ga12—O25111.30 (14)
O21vii—Na5—O26116.00 (14)O13ix—Ga12—O25123.27 (13)
O19iv—Na5—O2684.36 (14)Na5v—Ga12—O25126.05 (12)
P3i—Na5—O20iv101.19 (9)O24—Ga12—O2590.56 (16)
P3i—Na5—Ga12i58.74 (4)Ga12xii—O13—Na9i103.96 (14)
O20iv—Na5—Ga12i158.40 (10)Ga12xii—O13—Na8xii98.15 (14)
P3i—Na5—Na664.92 (5)Na9i—O13—Na8xii94.83 (12)
O20iv—Na5—Na640.83 (7)Ga12xii—O13—P1121.22 (18)
Ga12i—Na5—Na6122.76 (6)Na9i—O13—P1130.02 (18)
P3i—Na5—Na7134.98 (8)Na8xii—O13—P198.49 (17)
O20iv—Na5—Na779.60 (9)Na7ii—O14—Na9iii106.22 (14)
Ga12i—Na5—Na7108.27 (7)Na7ii—O14—Na5ii82.01 (13)
Na6—Na5—Na7118.19 (8)Na9iii—O14—Na5ii109.48 (14)
P3i—Na5—O26155.38 (12)Na7ii—O14—P1111.44 (18)
O20iv—Na5—O2659.33 (11)Na9iii—O14—P1111.39 (18)
Ga12i—Na5—O26142.20 (12)Na5ii—O14—P1130.46 (19)
Na6—Na5—O2691.30 (11)Na10i—O15—Na8iv110.17 (15)
Na7—Na5—O2660.80 (12)Na10i—O15—P1105.11 (19)
O22i—Na6—O20iv90.85 (15)Na8iv—O15—P1144.4 (2)
O22i—Na6—Na10iv42.61 (10)Na10i—O15—Na8xii84.20 (13)
O20iv—Na6—Na10iv70.53 (9)Na8iv—O15—Na8xii93.80 (16)
O22i—Na6—P194.72 (11)P1—O15—Na8xii93.97 (19)
O20iv—Na6—P1155.62 (13)Na10i—O15—Na676.37 (13)
Na10iv—Na6—P1127.49 (8)Na8iv—O15—Na697.47 (16)
O22i—Na6—Na552.48 (12)P1—O15—Na686.46 (18)
O20iv—Na6—Na549.54 (10)Na8xii—O15—Na6159.95 (15)
Na10iv—Na6—Na565.37 (7)Na6—O16—Ga12vii116.42 (17)
P1—Na6—Na5118.21 (8)Na6—O16—P1102.73 (19)
O22i—Na6—O1595.43 (14)Ga12vii—O16—P1140.8 (2)
O20iv—Na6—O15171.63 (14)Na6—O17—Na7ii107.27 (16)
Na10iv—Na6—O15110.77 (10)Na6—O17—P2116.9 (2)
P1—Na6—O1529.19 (7)Na7ii—O17—P2117.04 (19)
Na5—Na6—O15138.79 (10)Ga11—O18—Na10119.71 (18)
O22i—Na6—O1677.96 (15)Ga11—O18—Na995.57 (14)
O20iv—Na6—O16131.24 (17)Na10—O18—Na993.68 (13)
Na10iv—Na6—O16119.68 (13)Ga11—O18—P2129.5 (2)
P1—Na6—O1629.25 (9)Na10—O18—P291.58 (18)
Na5—Na6—O1689.06 (12)Na9—O18—P2122.8 (2)
O22i—Na6—O17165.35 (18)Na7iv—O19—Na8ii89.65 (14)
O20iv—Na6—O1790.86 (13)Na7iv—O19—Na10160.13 (18)
Na10iv—Na6—O17125.15 (13)Na8ii—O19—Na1088.05 (13)
P1—Na6—O1789.68 (11)Na7iv—O19—P2106.37 (17)
Na5—Na6—O17136.04 (12)Na8ii—O19—P2133.9 (2)
O15—Na6—O1655.90 (12)Na10—O19—P289.27 (16)
O15—Na6—O1781.68 (13)Na7iv—O19—Na5iv73.45 (12)
O16—Na6—O17111.39 (15)Na8ii—O19—Na5iv125.95 (15)
O14vi—Na7—Na549.37 (9)Na10—O19—Na5iv92.06 (13)
O14vi—Na7—O19iv89.34 (13)P2—O19—Na5iv100.18 (17)
Na5—Na7—O19iv58.82 (11)Na6iv—O20—Ga11iv112.02 (15)
O14vi—Na7—O17vi111.87 (14)Na6iv—O20—P2122.83 (17)
Na5—Na7—O17vi151.82 (12)Ga11iv—O20—P2123.59 (18)
O19iv—Na7—O17vi106.34 (15)Na6iv—O20—Na5iv89.63 (12)
O14vi—Na7—Na8viii87.29 (10)Ga11iv—O20—Na5iv96.05 (13)
Na5—Na7—Na8viii90.77 (8)P2—O20—Na5iv96.42 (15)
O19iv—Na7—Na8viii45.62 (10)Ga12xi—O21—P3125.44 (19)
O17vi—Na7—Na8viii65.11 (11)Ga12xi—O21—Na5vii94.68 (14)
O14vi—Na7—P484.71 (10)P3—O21—Na5vii128.36 (18)
Na5—Na7—P468.73 (6)Na6v—O22—Na10x92.26 (14)
O19iv—Na7—P4113.96 (11)Na6v—O22—Na1080.09 (14)
O17vi—Na7—P4136.58 (12)Na10x—O22—Na10100.74 (17)
Na8viii—Na7—P4158.23 (8)Na6v—O22—P3144.0 (2)
O14vi—Na7—P2iv109.20 (10)Na10x—O22—P3123.0 (2)
Na5—Na7—P2iv65.34 (6)Na10—O22—P398.4 (2)
O19iv—Na7—P2iv27.59 (8)Ga11—O23—P3135.4 (2)
O17vi—Na7—P2iv113.80 (12)Ga12—O24—Na5v99.89 (15)
Na8viii—Na7—P2iv67.58 (6)Ga12—O24—Na897.44 (17)
O14vi—Na7—P1vi26.12 (8)Na5v—O24—Na8123.22 (16)
Na5—Na7—P1vi68.42 (6)Ga12—O24—P3133.5 (2)
O19iv—Na7—P1vi86.21 (10)Na5v—O24—P399.0 (2)
O17vi—Na7—P1vi87.89 (11)Na8—O24—P3106.85 (19)
Na8viii—Na7—P1vi66.85 (6)Na5vii—O25—Ga12115.87 (15)
O14vi—Na7—P2vi129.34 (11)Na5vii—O25—P4121.76 (18)
Na5—Na7—P2vi176.26 (8)Ga12—O25—P4122.1 (2)
O19iv—Na7—P2vi118.68 (12)Ga11—O26—Na5103.84 (17)
O17vi—Na7—P2vi24.59 (8)Ga11—O26—P4139.8 (2)
Na8viii—Na7—P2vi85.61 (7)Na5—O26—P4115.2 (2)
O14vi—Na7—O2897.52 (16)Na9vii—O27—Ga11vii105.10 (16)
Na5—Na7—O2896.09 (12)Na9vii—O27—P4119.7 (2)
O19iv—Na7—O28138.89 (16)Ga11vii—O27—P4135.0 (2)
O17vi—Na7—O28108.37 (15)Na7—O28—Na9vi114.29 (17)
Na8viii—Na7—O28173.12 (13)Na7—O28—P4104.4 (2)
P4—Na7—P2iv96.09 (6)Na9vi—O28—P4137.1 (3)
Symmetry codes: (i) x, y1, z; (ii) x1, y, z; (iii) x, y+1, z+1; (iv) x+1, y+1, z; (v) x, y+1, z; (vi) x+1, y, z; (vii) x+1, y+1, z+1; (viii) x+2, y+1, z; (ix) x+1, y+1, z; (x) x+1, y+2, z; (xi) x+1, y+2, z+1; (xii) x1, y1, z.

Experimental details

(I)(II)
Crystal data
Chemical formulaK3Ga2(PO4)3Na3Ga(PO4)2
Mr541.65328.64
Crystal system, space groupOrthorhombic, Pna21Triclinic, P1
Temperature (K)293293
a, b, c (Å)8.67110 (15), 17.0109 (3), 8.38857 (16)8.8595 (3), 8.8773 (3), 9.1972 (3)
α, β, γ (°)90, 90, 9088.970 (3), 70.982 (3), 87.949 (3)
V3)1237.34 (4)683.41 (4)
Z44
Radiation typeMo KαMo Kα
µ (mm1)5.814.70
Crystal size (mm)0.25 × 0.16 × 0.120.16 × 0.16 × 0.05
Data collection
DiffractometerOxford Diffraction Xcalibur
diffractometer
Oxford Diffraction Xcalibur
diffractometer
Absorption correctionMulti-scan
[CrysAlis RED (Oxford Diffraction, 2007)] empirical (using intensity measurements) absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm]
Multi-scan
[CrysAlis RED (Oxford Diffraction, 2007); empirical (using intensity measurements) absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm]
Tmin, Tmax0.507, 1.0000.713, 1.000
No. of measured, independent and
observed [I > 2σ(I)] reflections
24311, 3885, 3024 13240, 4355, 2972
Rint0.0320.021
(sin θ/λ)max1)0.7550.756
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.034, 0.088, 0.98 0.043, 0.138, 1.00
No. of reflections38854355
No. of parameters182253
No. of restraints10
Δρmax, Δρmin (e Å3)1.32, 1.743.29, 1.79
Absolute structureFlack (1983), 1691 Friedel-pairs?
Absolute structure parameter0.014 (15)?

Computer programs: CrysAlis CCD (Oxford Diffraction, 2007), CrysAlis RED (Oxford Diffraction, 2007), SUPERFLIP (Palatinus & Chapuis, 2007), CRYSTALS (Betteridge et al., 2003), CAMERON (Watkin et al., 1996) and DRAWxtl (Finger et al., 2007).

Selected bond lengths (Å) for (I) top
P1—O91.540 (4)K4—O11vi2.833 (4)
P1—O101.542 (4)K4—O13iii3.114 (5)
P1—O111.500 (5)K4—O143.210 (5)
P1—O121.546 (4)K4—O14iii2.815 (5)
P2—O131.489 (5)K4—O152.956 (5)
P2—O141.539 (5)K4—O18vii2.663 (4)
P2—O151.563 (5)K4—O202.690 (5)
P2—O161.534 (5)K5—O92.771 (4)
P3—O171.564 (4)K5—O11i2.706 (4)
P3—O181.495 (4)K5—O123.348 (4)
P3—O191.596 (4)K5—O132.636 (5)
P3—O201.498 (4)K5—O17i2.833 (4)
Ga7—O16i1.815 (4)K5—O18iv2.879 (5)
Ga7—O121.817 (4)K5—O18i2.960 (4)
Ga7—O151.820 (4)K5—O20iv3.000 (5)
Ga7—O171.812 (4)K6—O11vi2.742 (5)
Ga8—O14ii1.820 (4)K6—O13viii2.709 (5)
Ga8—O10iii1.815 (4)K6—O16viii3.239 (5)
Ga8—O19iv1.798 (4)K6—O19ix2.728 (5)
Ga8—O91.827 (4)K6—O202.663 (4)
K4—O10v2.930 (4)
Symmetry codes: (i) x1/2, y+3/2, z; (ii) x, y, z+1; (iii) x+1/2, y+3/2, z; (iv) x+1/2, y+1/2, z+1/2; (v) x+1/2, y+3/2, z1; (vi) x, y, z1; (vii) x+1, y+1, z1/2; (viii) x+1/2, y1/2, z1/2; (ix) x, y+1, z1/2.
Selected bond lengths (Å) for (II) top
P1—O131.569 (3)Na7—O19iv2.358 (4)
P1—O141.510 (3)Na7—O17i2.247 (4)
P1—O151.506 (3)Na7—O282.317 (4)
P1—O161.543 (4)Na8—O15iv2.273 (4)
P2—O171.507 (3)Na8—O19i2.395 (4)
P2—O181.545 (4)Na8—O13v2.619 (4)
P2—O191.517 (3)Na8—O15v2.772 (5)
P2—O201.575 (3)Na8—O242.575 (5)
P3—O211.549 (3)Na9—O27ii2.336 (4)
P3—O221.494 (3)Na9—O14vi2.340 (4)
P3—O231.528 (3)Na9—O28vii2.256 (4)
P3—O241.525 (4)Na9—O13viii2.543 (4)
P4—O251.551 (3)Na9—O182.532 (4)
P4—O261.531 (4)Na10—O15viii2.282 (4)
P4—O271.523 (4)Na10—O22ix2.239 (4)
P4—O281.489 (4)Na10—O182.429 (4)
Na5—O14i2.341 (4)Na10—O192.508 (4)
Na5—O25ii2.444 (4)Na10—O222.555 (5)
Na5—O24iii2.481 (4)Ga11—O27ii1.873 (4)
Na5—O21ii2.703 (4)Ga11—O20iv1.857 (3)
Na5—O19iv2.726 (4)Ga11—O181.966 (3)
Na5—O20iv2.781 (4)Ga11—O231.841 (3)
Na5—O262.503 (4)Ga11—O261.923 (4)
Na6—O22iii2.344 (4)Ga12—O16ii1.901 (4)
Na6—O20iv2.390 (4)Ga12—O21x1.889 (3)
Na6—O152.783 (5)Ga12—O13v1.886 (3)
Na6—O162.348 (4)Ga12—O241.968 (4)
Na6—O172.301 (4)Ga12—O251.905 (3)
Na7—O14i2.314 (4)
Symmetry codes: (i) x+1, y, z; (ii) x+1, y+1, z+1; (iii) x, y1, z; (iv) x+1, y+1, z; (v) x+1, y+1, z; (vi) x, y+1, z+1; (vii) x1, y, z; (viii) x, y+1, z; (ix) x+1, y+2, z; (x) x+1, y+2, z+1.
 

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