LiFe(MoO₄)₂, LiGa(MoO₄)₂ and Li₃Ga(MoO₄)₃

The structures of lithium iron dimolybdate, LiFe(MoO₄)₂, and lithium gallium dimolybdate, LiGa(MoO₄)₂, are shown to be isomorphous with each other. Their structures consist of segregated layers of LiO₆ bicapped trigonal bipyramids and Fe(Ga)O₆ octa­hedra separated and linked by layers of isolated MoO₄ tetra­hedra. The redetermined structure of trilithium gallium trimolybdate, Li₃Ga(MoO₄)₃, shows substitional disorder on the Li/Ga site and consists of perpendicular chains of LiO₆ trigonal prisms and two types of differently linked Li/GaO₆ octa­hedra.

S1. Comment

LiFe(MoO₄)₂, (I), is the fourth known compound in the quaternary Li/Fe/Mo/O system, besides two known variants of Li₂Fe₂(MoO₄)₃ (Klevtsova & Magarill, 1970; Torardi & Prince, 1986) and Li₃Fe(MoO₄)₃ (Klevtsova & Magarill, 1970), whereas its isostructural variant LiGa(MoO₄)₂, (II), is the first compound in the quaternary Li/Ga/Mo/O system. The structures of (I) and (II) appear to be isostructural with LiAl(MoO₄)₂ (Solov'eva & Borisov, 1970). The structure of Li₃Ga(MoO₄)₃, (III), the second member in the Li/Ga/Mo/O system, is isostructural with Li₃Fe(MoO₄)₃ (Klevtsova & Magarill, 1970) and Li₃Sc(MoO₄)₃ (Kolitsch & Tillmanns, 2003). It is noted that the existence of Li₃Ga(MoO₄)₃ was previously reported by Klevtsov (1970) and Trunov & Efremov (1971), and its structure determined by Efremov & Trunov (1975), but the substitional disorder present in the structure was poorly described. The isostructural compound Li₃Cr(MoO₄)₃ was also reported in that study [Which one?], but with the same poor description of the disorder. For a further determination of this phase, see entry 1200897 in Pearson's Crystal Data (Villars & Cenzual, 2007). These phases are of interest because of their relatively high Li ionic conductivity (Sebastian et al., 2003).

[Abstract states that (I) and (II) "are shown to be isostructural", but there does not appear to be any discussion of (I) here. Text missing?]

Fig. 1 shows the constituent polyhedra for the structure of (II). The two Mo atoms (oxidation state VI) are in close to tetrahedral coordination by O, whereas Ga (oxidation state III) is in close to octahedral coordination. Atom Li4 is surrounded by six O atoms, of which five are within 2.20 Å, and the sixth is at 2.743 (4) and 2.683 (13) Å from the central atom for LiFe(MoO₄)₂ and LiGa(MoO₄)₂, respectively. The bond-valence contribution (Wills & Brown, 1999) of this atom O9 is 0.032 and 0.037, respectively, to a total bond-valence sum (BVS) of 0.872 and 0.901, respectively, thus amounting to 3.7 and 4.1% of the total BVS for LiFe(MoO₄)₂ and LiGa(MoO₄)₂, respectively. According to the Brown criterion that a ligand should contribute at least 4% to the total sum in order to be considered being bonded (Brown, 2002), this O atom is thus on the borderline of being weakly bonded. The five short-bonded O atoms form a trigonal bipyramid, which is capped by the sixth Li atom at longer distance. This environment is not uncommon in Li-containing oxides; see, for example, Johnston & Harrison (2007) for Li(VO₂)₃(TeO₃)₂.

The constituent polyhedra in the structure of (III) are shown in Fig. 2. The tetrahedral coordination of Mo is very similar to that in the structures of (I) and (II). The fully occupied Li7 site has sixfold O coordination, with distances ranging between 2.088 (9) and 2.252 (11) Å in a close to trigonal-prismatic environment. The two remaining metal sites are found to be substitionally occupied by both Ga and Li, with occupation probabilities of 0.421 (3)/0.579 (3) and 0.2909 (17)/0.7191 (17) for the Ga1/Li2 and the Ga3/Li4 sites, respectively. The mixed Ga/Li sites have a close to octahedral coordination, with Ga/Li—O distances between 2.000 (3) and 2.078 (3) Å for the Ga1/Li2—O polyhedron, and between 2.028 (3) and 2.155 (3) Å for the Ga3/Li4—O polyhedron, somewhat larger than the Ga—O distances found in (I) and (II). This is expected because of the mixed occupancy of the sites, which also gives rise to too small artificial bond-valence sums for Ga1 and Ga3 (2.710 and 2.395, respectively) and too high sums for Li2 and Li4 (1.328 and 1.173, respectively). The higher average Li/Ga—O distance for the Ga3/Li4 polyhedron is in line with the lower proportion of Ga on that site compared with the Ga1/Li2 polyhedron.

Fig. 3 shows the resulting polyhedral connectivity of (I) and (II). All Mo tetrahedra are isolated from each other, and they are linked to adjacent polyhedra only by corner-sharing. Three corners are shared with Li-monocapped trigonal bipyramids, whereas two corners are shared with two Ga octahedra, thus giving one corner that is shared simultaneously with a Ga octahedron and a Li-monocapped trigonal bipyramid. The Li and Ga polyhedra appear solely as dimers, sharing one edge. The resulting layer structure is given in Fig. 4: the Li and Fe(Ga) polyhedra line up in layers and are clearly separated and linked by MoO₄ tetrahedra.

Fig. 5 shows the resulting polyhedral connectivity of (III). Mo tetrahedra are again isolated from each other and corner-linked to Ga/Li octahedra and Li trigonal prisms. The latter form infinite chains in the a direction, where the individual trigonal prisms are joined by edge-sharing. The Ga/Li octahedra form two types of mutually perpendicular chains. The first type consists of face-shared octahedra travelling along the a axis, whereas the other type of Ga/Li octahedra form infinite parallel chains along the b axis, each chain being composed of edge-sharing octahedron dimers, which are themselves linked by corner sharing (Fig. 6). The chains are linked into parallel chains by corner sharing. Sebastian et al. (2003) reported that the Li ionic mobility in the isotypic phases Li₃Fe(MoO₄)₃ and Li₃Cr(MoO₄)₃ takes place in the one-dimensional trigonal prismatic chains.

Related literature

For related literature, see: Beaurain et al. (2006); Brown (2002); Efremov & Trunov (1975); Johnston & Harrison (2007); Klevtsov (1970); Klevtsova & Magarill (1970); Kolitsch & Tillmanns (2003); Palatinus & Chapuis (2007); Petrícek et al. (2000); Sebastian et al. (2003); Solov'eva & Borisov (1970); Torardi & Prince (1986); Trunov & Efremov (1971); Villars & Cenzual (2007); Wills & Brown (1999).

S2. Experimental

The lithium trimolybdate starting material, Li₃Mo₃O₁₀ was synthesized following the solid-state reaction described previously by Beaurain et al. (2006). GaPO₄ powder compound with the α-quartz structure was obtained by dissolving 4 N Ga metal in nitric acid followed by precipitation with phosphoric acid. FePO₄.nH₂O used as starting material was a commercial product (LABOSI). The crystal growth experiments were carried out in air in a single temperature zone in an SiC resistance heater furnace with a Eurotherm temperature controller. Different amounts [70 and 85 wt% for (III) and (II), respectively] of Li₂Mo₃O₁₀ were mixed with α-GaPO₄ and homogenized in an agate mortar. The mixtures were placed in Pt crucibles covered with a lid, heated from room temperature to 1223 K at a ramp rate of 100 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 1 K h^-1 to 873 K. After 5 h at 873 K, the charges were cooled to room temperature at 200 K h^-1. In order to obtain crystals of (I), 15 wt% of FePO₄.nH2O was thoroughly mixed with 85 wt% of Li₂Mo₃O₁₀ and charged in a Pt crucible. In order to release the water molecules, the mixture was heated at 623 K for 3 h. The temperature of the furnace was then increased at a rate of 100 K h^-1 up to 973 K and kept at this temperature for 5 h for homogenization. Slow cooling (2 K h^-1) down to 723 K was programmed before switching off the furnace.

S3. Refinement

The data for the structure of (I) were collected at 173 K by placing the crystal in a stream of nitrogen (Cryojet, Oxford Instruments). The structures of (I) and (II) were solved using default charge-flipping parameters as determined by JANA2000 (Petrícek et al., 2000). The Li atoms were found in difference Fourier maps. The refinement of these two structures proceeded without problems. The presence of the inversion centre in the structure was established using an analysis of the electron-density map before attribution of the atom types (Palatinus & Chapuis, 2007).

The structure of (III) was also solved using default parameters, and the proper space group symmetry Pnma was established on the basis of an analysis of the electron-density map before attribution of the atom types; the agreement factors for the three generators n_x, m_y and a_z are 0.23, 1.89, and 0.64%, respectively, proving that the inversion centre is indeed present. It is noted that the same space group was proposed for the previously determined structure (Efremov & Trunov, 1975), and also for the isostructural compounds Li₃Fe(MoO₄)₃ (Klevtsova & Magarill, 1970) and Li₃Sc(MoO₄)₃ (Kolitsch & Tillmanns, 2003). The occupancy of the presumed Ga site needed to be set at 0.50 in order to have acceptable displacement parameters. Only one Li atom could be located in the difference map, which is not sufficient for the charge balance, but no accessible voids could be located in the resulting structure. Therefore, a subsititional disorder of Ga/Li was proposed, approximately in line with what was found in the structure of Li₃Fe(MoO₄)₃ for the Fe/Li sites (Klevtsova & Magarill, 1970). There, the occupancies of the two sites were fixed at 0.3333/0.66667 for Fe and Li, respectively. In the present case, the occupancies of the Ga1/Li2 and Ga3/Li4 sites in the structure of (III) were constrained to a value of 1.00, whereas restraints with an s.u. of 0.001 were used for keeping the total number of Li atoms in the structural formula at 3.0 and the total number of Ga atoms at 1.0, i.e. 0.5 × occupancy(Ga1) + occupancy(Ga3) = 1/2, and 0.5 × occupancy(Li2) + occupancy(Li4) = 1.0. There is no indication that the third trigonal prismatic site contains a small amount of Ga.

Computing details

For all 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

	Fig. 1. The full coordination environment around each unique metal centre in the asymmetric unit of (II). Symmetry codes are as given in Table 1. Displacement ellipsoids are drawn at the 75% probability level. It is noted that the structure of (I) is isomorphous to that of (II).
	Fig. 2. The full coordination environment around each unique metal centre in the asymmetric unit of (III). Symmetry codes are as given in Table 1. Displacement ellipsoids are drawn at the 75% probability level.
	Fig. 3. The polyhedral connectivity of the structures of (I) and (II). Mo tetrahedra are in lime-green, Ga(Fe) octahedra in blue-violet and Li-bicapped trigonal bipyramids in orange-red.
	Fig. 4. The layer-type structures of (I) and (II), in which the Mo tetrahedra are segregated from the other polyhedra. The colours are as in Fig. 2
	Fig. 5. The polyhedral connectivity of the structure of (III). Mo tetrahedra are in lime-green, Ga/Li octahedra in blue-violet, and Li trigonal prisms in orange-red.
	Fig. 6. The chain network in the structure of (III). The colours are as in Fig. 5. The Mo tetrahedra have been omitted for clarity.

(I) lithium iron dimolybdate

Crystal data

LiFe(MoO4)2	Z = 2
Mr = 382.66	F(000) = 354
Triclinic, P1	Dx = 4.029 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.7107 Å
a = 6.7592 (2) Å	Cell parameters from 4835 reflections
b = 7.1773 (2) Å	θ = 3.0–32.2°
c = 7.2398 (2) Å	µ = 6.19 mm^−1
α = 90.806 (3)°	T = 173 K
β = 110.315 (3)°	Prism, brown-yellow
γ = 105.3850 (15)°	0.49 × 0.28 × 0.16 mm
V = 315.38 (2) Å^3

Data collection

Oxford Diffraction Xcalibur-I diffractometer	1977 independent reflections
Radiation source: Enhance (Mo) X-ray Source	1966 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.020
Detector resolution: 8.4205 pixels mm^-1	θmax = 32.3°, θmin = 3.0°
ω scans	h = −9→9
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 = −10→10
Tmin = 0.420, Tmax = 1.000	l = −10→10
5166 measured reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Primary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.014	Method = Modified Sheldrick, w = 1/[σ^2(F^2) + (0.01P)^2 + 0.66P], where P = [max(Fo^2,0) + 2Fc^2]/3
wR(F^2) = 0.035	(Δ/σ)max = 0.001
S = 1.20	Δρmax = 0.46 e Å^−3
2007 reflections	Δρmin = −0.66 e Å^−3
109 parameters

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Mo1	0.33314 (3)	0.57612 (2)	0.29130 (2)	0.0054
Mo2	0.82113 (2)	−0.03786 (2)	0.22280 (2)	0.0046
Fe3	0.39993 (4)	0.10025 (4)	0.31839 (4)	0.0041
Li4	0.7711 (6)	0.4465 (6)	0.2593 (6)	0.0142
O5	0.4178 (2)	0.84077 (19)	0.3846 (2)	0.0062
O6	0.2536 (3)	0.5702 (2)	0.0397 (2)	0.0120
O7	0.0947 (2)	0.4847 (2)	0.3361 (2)	0.0111
O8	0.4814 (2)	0.3844 (2)	0.3508 (2)	0.0077
O9	0.6858 (2)	0.1297 (2)	0.2697 (2)	0.0075
O10	0.7680 (2)	−0.0471 (2)	−0.0336 (2)	0.0114
O11	0.7130 (2)	−0.2750 (2)	0.2649 (2)	0.0096
O12	1.1113 (2)	0.0466 (2)	0.3552 (2)	0.0083

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mo1	0.00488 (7)	0.00357 (7)	0.00636 (7)	0.00158 (5)	0.00027 (5)	0.00015 (5)
Mo2	0.00306 (7)	0.00566 (7)	0.00493 (7)	0.00144 (5)	0.00102 (5)	−0.00004 (5)
Fe3	0.00384 (11)	0.00372 (10)	0.00487 (11)	0.00124 (8)	0.00148 (9)	0.00045 (8)
Li4	0.0099 (16)	0.0157 (17)	0.0186 (18)	0.0055 (13)	0.0055 (14)	0.0029 (14)
O5	0.0076 (6)	0.0046 (5)	0.0065 (6)	0.0022 (5)	0.0024 (5)	0.0012 (4)
O6	0.0130 (6)	0.0130 (7)	0.0079 (6)	0.0047 (5)	0.0007 (5)	0.0005 (5)
O7	0.0066 (6)	0.0105 (6)	0.0147 (7)	0.0013 (5)	0.0027 (5)	0.0029 (5)
O8	0.0080 (6)	0.0048 (6)	0.0098 (6)	0.0028 (5)	0.0020 (5)	0.0010 (5)
O9	0.0066 (6)	0.0075 (6)	0.0107 (6)	0.0028 (5)	0.0052 (5)	0.0024 (5)
O10	0.0084 (6)	0.0183 (7)	0.0067 (6)	0.0030 (5)	0.0023 (5)	−0.0002 (5)
O11	0.0098 (6)	0.0069 (6)	0.0117 (6)	0.0019 (5)	0.0038 (5)	0.0001 (5)
O12	0.0046 (6)	0.0111 (6)	0.0089 (6)	0.0020 (5)	0.0025 (5)	0.0009 (5)

Geometric parameters (Å, º)

Mo1—O8^i	2.4291 (14)	Fe3—O5^i	2.0444 (14)
Mo1—O11^ii	2.5812 (15)	Fe3—O12^iii	1.9977 (14)
Mo1—Fe3^i	3.2691 (3)	Fe3—Fe3^iv	3.0798 (5)
Mo1—Mo1^i	3.4759 (3)	Fe3—O5^v	1.9537 (13)
Mo1—O5	1.8736 (13)	Fe3—O10^vi	1.9514 (15)
Mo1—O6	1.7074 (15)	Fe3—O8	1.9543 (14)
Mo1—O7	1.7148 (15)	Fe3—O9	2.0397 (14)
Mo1—O8	1.8792 (13)	Li4—O6^vii	2.112 (4)
Mo2—Fe3	3.5232 (3)	Li4—O7^viii	2.001 (4)
Mo2—O9	1.7851 (14)	Li4—O7^i	2.743 (4)
Mo2—O10	1.7608 (15)	Li4—O8	2.217 (4)
Mo2—O11	1.7417 (14)	Li4—O9	2.202 (4)
Mo2—O12	1.7835 (14)	Li4—O11^ii	2.139 (4)
O8^i—Mo1—O11^ii	88.05 (5)	Fe3^iv—Fe3—Mo1^i	70.379 (10)
O8^i—Mo1—Fe3^i	36.49 (3)	O5^v—Fe3—Mo1^i	111.08 (4)
O11^ii—Mo1—Fe3^i	75.97 (3)	O10^vi—Fe3—Mo1^i	147.68 (5)
O8^i—Mo1—Mo1^i	31.16 (3)	O5^i—Fe3—Mo2	91.52 (4)
O11^ii—Mo1—Mo1^i	79.99 (3)	O12^iii—Fe3—Mo2	153.74 (4)
Fe3^i—Mo1—Mo1^i	63.653 (7)	Fe3^iv—Fe3—Mo2	75.867 (10)
O8^i—Mo1—O5	71.43 (5)	O5^v—Fe3—Mo2	65.62 (4)
O11^ii—Mo1—O5	73.86 (5)	O10^vi—Fe3—Mo2	87.53 (4)
Fe3^i—Mo1—O5	35.14 (4)	O5^i—Fe3—O8	79.27 (6)
Mo1^i—Mo1—O5	98.07 (4)	O12^iii—Fe3—O8	98.59 (6)
O8^i—Mo1—O6	168.64 (6)	Fe3^iv—Fe3—O8	117.49 (4)
O11^ii—Mo1—O6	80.60 (6)	O5^v—Fe3—O8	157.28 (6)
Fe3^i—Mo1—O6	137.80 (5)	O10^vi—Fe3—O8	100.13 (6)
Mo1^i—Mo1—O6	144.59 (5)	O5^i—Fe3—O9	88.22 (6)
O5—Mo1—O6	104.56 (7)	O12^iii—Fe3—O9	174.86 (6)
O8^i—Mo1—O7	85.81 (6)	Fe3^iv—Fe3—O9	86.07 (4)
O11^ii—Mo1—O7	173.77 (6)	O5^v—Fe3—O9	85.66 (6)
Fe3^i—Mo1—O7	98.36 (5)	O10^vi—Fe3—O9	90.56 (6)
Mo1^i—Mo1—O7	95.24 (5)	Mo1^i—Fe3—Mo2	103.551 (9)
O5—Mo1—O7	103.07 (7)	Mo1^i—Fe3—O8	47.66 (4)
O8^i—Mo1—O8	73.13 (6)	Mo2—Fe3—O8	107.66 (4)
O11^ii—Mo1—O8	73.88 (5)	Mo1^i—Fe3—O9	89.85 (4)
Fe3^i—Mo1—O8	102.61 (4)	Mo2—Fe3—O9	21.34 (4)
Mo1^i—Mo1—O8	41.97 (4)	O8—Fe3—O9	86.33 (6)
O5—Mo1—O8	132.18 (6)	Fe3^i—O5—Fe3^ii	100.74 (6)
O6—Mo1—O7	105.52 (7)	Fe3^i—O5—Mo1	113.03 (7)
O6—Mo1—O8	103.90 (7)	Fe3^ii—O5—Mo1	146.20 (8)
O7—Mo1—O8	105.26 (7)	Mo1^i—O8—Fe3	95.85 (6)
Fe3—Mo2—O9	24.57 (4)	Mo1^i—O8—Mo1	106.87 (6)
Fe3—Mo2—O10	108.85 (5)	Fe3—O8—Mo1	136.55 (8)
O9—Mo2—O10	104.70 (7)	Fe3—O9—Mo2	134.08 (8)
Fe3—Mo2—O11	90.01 (5)	Fe3^vi—O10—Mo2	158.81 (9)
O9—Mo2—O11	114.10 (7)	Mo1^v—O11—Mo2	127.16 (7)
O10—Mo2—O11	105.95 (7)	Fe3^viii—O12—Mo2	142.30 (8)
Fe3—Mo2—O12	128.60 (5)	O6^vii—Li4—O7^viii	87.75 (16)
O9—Mo2—O12	111.45 (7)	O6^vii—Li4—O7^i	166.37 (19)
O10—Mo2—O12	109.19 (7)	O7^viii—Li4—O7^i	79.70 (14)
O11—Mo2—O12	111.01 (7)	O6^vii—Li4—O8	123.46 (19)
O5^i—Fe3—O12^iii	94.15 (6)	O7^viii—Li4—O8	148.0 (2)
O5^i—Fe3—Fe3^iv	38.55 (4)	O7^i—Li4—O8	69.76 (12)
O12^iii—Fe3—Fe3^iv	92.94 (4)	O6^vii—Li4—O9	95.07 (17)
O5^i—Fe3—O5^v	79.26 (6)	O7^viii—Li4—O9	95.34 (16)
O12^iii—Fe3—O5^v	90.29 (6)	O7^i—Li4—O9	91.39 (14)
Fe3^iv—Fe3—O5^v	40.71 (4)	O8—Li4—O9	76.40 (14)
O5^i—Fe3—O10^vi	178.67 (6)	O6^vii—Li4—O11^ii	95.30 (17)
O12^iii—Fe3—O10^vi	87.11 (6)	O7^viii—Li4—O11^ii	108.95 (19)
Fe3^iv—Fe3—O10^vi	141.86 (5)	O7^i—Li4—O11^ii	83.91 (14)
O5^v—Fe3—O10^vi	101.17 (6)	O8—Li4—O11^ii	77.89 (14)
O5^i—Fe3—Mo1^i	31.83 (4)	O9—Li4—O11^ii	153.9 (2)
O12^iii—Fe3—Mo1^i	94.57 (4)

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x, y+1, z; (iii) x−1, y, z; (iv) −x+1, −y, −z+1; (v) x, y−1, z; (vi) −x+1, −y, −z; (vii) −x+1, −y+1, −z; (viii) x+1, y, z.

(II) lithium gallium dimolybdate

Crystal data

LiGa(MoO4)2	Z = 2
Mr = 396.54	F(000) = 364
Triclinic, P1	Dx = 4.242 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.7107 Å
a = 6.7232 (3) Å	Cell parameters from 5267 reflections
b = 7.0982 (3) Å	θ = 3.0–32.3°
c = 7.2580 (4) Å	µ = 8.29 mm^−1
α = 90.915 (4)°	T = 293 K
β = 110.648 (4)°	Prism, light-pink
γ = 105.253 (4)°	0.43 × 0.32 × 0.11 mm
V = 310.43 (3) Å^3

Data collection

Oxford Diffraction Xcalibur diffractometer	1977 independent reflections
Radiation source: Enhance (Mo) X-ray Source	1880 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.021
Detector resolution: 8.4205 pixels mm^-1	θmax = 32.4°, θmin = 3.0°
ω scans	h = −9→9
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 = −10→10
Tmin = 0.173, Tmax = 1.000	l = −10→10
5166 measured reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Primary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.042	Method = Modified Sheldrick, w = 1/[σ^2(F^2) + (0.1P)^2 + 8.34P], where P = [max(Fo^2,0) + 2Fc^2]/3
wR(F^2) = 0.116	(Δ/σ)max = 0.000266
S = 0.82	Δρmax = 1.34 e Å^−3
1977 reflections	Δρmin = −3.97 e Å^−3
109 parameters

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Mo1	0.33063 (7)	0.57523 (6)	0.29138 (6)	0.0066
Mo2	0.82150 (6)	−0.03507 (6)	0.21800 (6)	0.0055
Ga3	0.40267 (9)	0.09926 (8)	0.31997 (8)	0.0050
Li4	0.771 (2)	0.448 (2)	0.2679 (18)	0.0223
O5	0.4190 (6)	0.8422 (5)	0.3865 (6)	0.0072
O6	0.2492 (8)	0.5715 (7)	0.0399 (6)	0.0168
O7	0.0929 (7)	0.4831 (7)	0.3369 (7)	0.0157
O8	0.4794 (7)	0.3815 (5)	0.3496 (6)	0.0098
O9	0.6875 (6)	0.1321 (6)	0.2738 (6)	0.0091
O10	0.7610 (7)	−0.0413 (7)	−0.0394 (6)	0.0150
O11	0.7163 (7)	−0.2742 (6)	0.2614 (7)	0.0137
O12	1.1128 (6)	0.0500 (6)	0.3484 (6)	0.0100

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mo1	0.0064 (2)	0.0035 (2)	0.0082 (2)	0.00214 (14)	0.00038 (15)	0.00054 (14)
Mo2	0.00429 (19)	0.0061 (2)	0.0059 (2)	0.00210 (14)	0.00137 (14)	0.00033 (14)
Ga3	0.0059 (2)	0.0038 (2)	0.0055 (2)	0.00177 (18)	0.00191 (19)	0.00095 (17)
Li4	0.017 (5)	0.030 (6)	0.016 (5)	0.004 (5)	0.003 (4)	0.004 (4)
O5	0.0106 (16)	0.0039 (14)	0.0078 (15)	0.0030 (12)	0.0035 (12)	0.0015 (12)
O6	0.0196 (19)	0.021 (2)	0.0069 (17)	0.0063 (16)	0.0009 (14)	0.0009 (15)
O7	0.0101 (17)	0.0141 (18)	0.022 (2)	0.0042 (15)	0.0038 (15)	0.0062 (16)
O8	0.0101 (16)	0.0045 (15)	0.0142 (17)	0.0033 (12)	0.0028 (13)	0.0015 (13)
O9	0.0074 (15)	0.0079 (15)	0.0147 (17)	0.0029 (12)	0.0067 (13)	0.0033 (13)
O10	0.0104 (16)	0.026 (2)	0.0046 (16)	0.0029 (15)	0.0004 (13)	−0.0004 (15)
O11	0.0156 (18)	0.0082 (16)	0.0182 (19)	0.0025 (14)	0.0078 (15)	0.0016 (14)
O12	0.0043 (14)	0.0136 (17)	0.0113 (17)	0.0020 (13)	0.0024 (12)	0.0009 (13)

Geometric parameters (Å, º)

Mo1—O8^i	2.437 (4)	Ga3—O12^iii	1.972 (4)
Mo1—O11^ii	2.619 (4)	Ga3—O10^iv	1.919 (4)
Mo1—Mo1^i	3.4665 (8)	Ga3—O5^v	1.916 (4)
Mo1—Ga3^i	3.2489 (7)	Ga3—Ga3^vi	3.0338 (11)
Mo1—O5	1.870 (4)	Ga3—O8	1.921 (4)
Mo1—O6	1.709 (4)	Ga3—O9	2.014 (4)
Mo1—O7	1.709 (4)	Li4—O6^vii	2.188 (13)
Mo1—O8	1.874 (4)	Li4—O7^viii	1.985 (13)
Mo2—O9	1.786 (4)	Li4—O7^i	2.679 (13)
Mo2—O10	1.763 (4)	Li4—O8	2.183 (13)
Mo2—O11	1.739 (4)	Li4—O9	2.167 (14)
Mo2—O12	1.775 (4)	Li4—O11^ii	2.099 (14)
Ga3—O5^i	2.014 (4)
O8^i—Mo1—O11^ii	88.42 (14)	O12^iii—Ga3—Mo1^i	94.96 (12)
O8^i—Mo1—Mo1^i	31.26 (9)	O10^iv—Ga3—Mo1^i	148.74 (15)
O11^ii—Mo1—Mo1^i	80.22 (10)	O5^v—Ga3—Mo1^i	110.83 (12)
O8^i—Mo1—Ga3^i	36.04 (9)	O5^i—Ga3—Ga3^vi	38.31 (10)
O11^ii—Mo1—Ga3^i	76.80 (10)	O12^iii—Ga3—Ga3^vi	93.83 (12)
Mo1^i—Mo1—Ga3^i	63.451 (16)	O10^iv—Ga3—Ga3^vi	141.00 (15)
O8^i—Mo1—O5	70.57 (14)	O5^v—Ga3—Ga3^vi	40.67 (11)
O11^ii—Mo1—O5	73.82 (15)	Mo1^i—Ga3—Ga3^vi	70.17 (2)
Mo1^i—Mo1—O5	97.24 (12)	O5^i—Ga3—O8	79.99 (16)
Ga3^i—Mo1—O5	34.66 (11)	O12^iii—Ga3—O8	97.31 (17)
O8^i—Mo1—O6	168.27 (19)	O10^iv—Ga3—O8	100.52 (19)
O11^ii—Mo1—O6	79.96 (19)	O5^v—Ga3—O8	157.94 (17)
Mo1^i—Mo1—O6	145.21 (17)	Mo1^i—Ga3—O8	48.27 (12)
Ga3^i—Mo1—O6	137.31 (16)	O5^i—Ga3—O9	88.69 (16)
O5—Mo1—O6	104.3 (2)	O12^iii—Ga3—O9	175.54 (16)
O8^i—Mo1—O7	85.70 (18)	O10^iv—Ga3—O9	89.94 (18)
O11^ii—Mo1—O7	174.08 (18)	O5^v—Ga3—O9	86.88 (15)
Mo1^i—Mo1—O7	95.03 (15)	Mo1^i—Ga3—O9	89.46 (12)
Ga3^i—Mo1—O7	97.95 (16)	Ga3^vi—Ga3—O8	118.03 (12)
O5—Mo1—O7	103.48 (19)	Ga3^vi—Ga3—O9	87.16 (11)
O8^i—Mo1—O8	73.69 (17)	O8—Ga3—O9	86.03 (16)
O11^ii—Mo1—O8	73.84 (15)	Ga3^i—O5—Ga3^ii	101.01 (17)
Mo1^i—Mo1—O8	42.43 (13)	Ga3^i—O5—Mo1	113.48 (18)
Ga3^i—Mo1—O8	102.98 (12)	Ga3^ii—O5—Mo1	145.5 (2)
O5—Mo1—O8	131.73 (17)	Mo1^i—O8—Ga3	95.69 (16)
O6—Mo1—O7	105.9 (2)	Mo1^i—O8—Mo1	106.31 (17)
O6—Mo1—O8	104.2 (2)	Ga3—O8—Mo1	137.4 (2)
O7—Mo1—O8	105.05 (19)	Ga3—O9—Mo2	134.1 (2)
O9—Mo2—O10	105.2 (2)	Ga3^iv—O10—Mo2	160.1 (3)
O9—Mo2—O11	113.25 (19)	Mo1^v—O11—Mo2	126.6 (2)
O10—Mo2—O11	106.8 (2)	Ga3^viii—O12—Mo2	144.0 (2)
O9—Mo2—O12	110.97 (18)	O6^vii—Li4—O7^i	165.2 (6)
O10—Mo2—O12	109.8 (2)	O6^vii—Li4—O8	123.1 (6)
O11—Mo2—O12	110.6 (2)	O7^i—Li4—O8	71.5 (4)
O5^i—Ga3—O12^iii	94.78 (16)	O6^vii—Li4—O9	94.0 (5)
O5^i—Ga3—O10^iv	178.50 (17)	O7^i—Li4—O9	92.2 (5)
O12^iii—Ga3—O10^iv	86.56 (18)	O8—Li4—O9	76.2 (4)
O5^i—Ga3—O5^v	78.99 (17)	O6^vii—Li4—O11^ii	93.5 (5)
O12^iii—Ga3—O5^v	91.04 (16)	O7^i—Li4—O11^ii	86.3 (5)
O10^iv—Ga3—O5^v	100.34 (19)	O8—Li4—O11^ii	80.4 (5)
O5^i—Ga3—Mo1^i	31.86 (10)	O9—Li4—O11^ii	155.8 (7)

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x, y+1, z; (iii) x−1, y, z; (iv) −x+1, −y, −z; (v) x, y−1, z; (vi) −x+1, −y, −z+1; (vii) −x+1, −y+1, −z; (viii) x+1, y, z.

(III) trilithium gallium trimolybdate

Crystal data

Li3Ga(MoO4)3	F(000) = 1048.266
Mr = 570.51	Dx = 4.139 Mg m^−3
Orthorhombic, Pnma	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2n	Cell parameters from 12240 reflections
a = 5.04022 (13) Å	θ = 3.0–32.3°
b = 10.4054 (3) Å	µ = 7.00 mm^−1
c = 17.4541 (5) Å	T = 293 K
V = 915.39 (4) Å^3	Prism, red-pink
Z = 4	0.35 × 0.30 × 0.25 mm

Data collection

Oxford Diffraction Xcalibur diffractometer	1610 independent reflections
Radiation source: Enhance (Mo) X-ray Source	1353 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.030
Detector resolution: 8.4205 pixels mm^-1	θmax = 32.4°, θmin = 3.9°
ω scans	h = −7→7
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 = −14→15
Tmin = 0.768, Tmax = 1.000	l = −24→23
17688 measured reflections

Refinement

Refinement on F^2	2 restraints
Least-squares matrix: full	Primary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.031	Method = Modified Sheldrick, w = 1/[σ^2(F^2) + (0.05P)^2 + 1.63P], where P = [max(Fo^2,0) + 2Fc^2]/3
wR(F^2) = 0.085	(Δ/σ)max = 0.002
S = 1.14	Δρmax = 1.35 e Å^−3
1610 reflections	Δρmin = −3.02 e Å^−3
96 parameters

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Mo1	0.78007 (12)	0.7500	0.55723 (4)	0.0066
Mo2	0.77953 (10)	0.47532 (5)	0.84394 (3)	0.0078
Ga3	0.24238 (12)	0.92817 (12)	0.47388 (9)	0.0056	0.2909 (17)
Li4	0.24238 (12)	0.92817 (12)	0.47388 (9)	0.0056	0.7091 (17)
Ga5	1.10960 (13)	0.7500	0.75024 (10)	0.0120	0.421 (3)
Li6	1.10960 (13)	0.7500	0.75024 (10)	0.0120	0.579 (3)
Li7	0.74424 (18)	0.2500	0.69454 (18)	0.0171
O8	0.86190 (18)	0.7500	0.65560 (17)	0.0143
O9	1.05797 (18)	0.7500	0.49290 (17)	0.0155
O10	0.57942 (18)	0.88452 (17)	0.53714 (16)	0.0145
O11	0.58087 (18)	0.37806 (17)	0.78722 (16)	0.0173
O12	0.85878 (18)	0.61997 (17)	0.79391 (16)	0.0138
O13	0.58027 (18)	0.51281 (17)	0.92573 (16)	0.0142
O14	1.06124 (18)	0.38821 (17)	0.87424 (16)	0.0158

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mo1	0.00644 (12)	0.00787 (16)	0.00563 (16)	0.0000	−0.00007 (15)	0.0000
Mo2	0.00745 (11)	0.00772 (15)	0.00818 (15)	−0.00062 (13)	0.00064 (13)	0.00190 (13)
Ga3	0.00419 (9)	0.00752 (13)	0.00508 (13)	−0.00015 (13)	0.00030 (13)	0.00112 (13)
Li4	0.00419 (9)	0.00752 (13)	0.00508 (13)	0.00013 (13)	0.00030 (13)	−0.00113 (13)
Ga5	0.02661 (9)	0.00408 (13)	0.00537 (13)	0.0000	0.00453 (13)	0.0000
Li6	0.02661 (9)	0.00408 (13)	0.00537 (13)	0.0000	0.00453 (13)	0.0000
Li7	0.00965 (13)	0.01213 (18)	0.02948 (18)	0.0000	−0.00329 (18)	0.0000
O8	0.01759 (13)	0.01642 (18)	0.00883 (18)	0.0000	−0.00166 (18)	0.0000
O9	0.01136 (13)	0.02193 (18)	0.01315 (18)	0.0000	0.00162 (18)	0.0000
O10	0.01402 (13)	0.01610 (18)	0.01336 (18)	0.00151 (18)	−0.00269 (18)	0.00076 (18)
O11	0.01445 (13)	0.01998 (18)	0.01753 (18)	−0.00543 (18)	−0.00075 (18)	−0.00498 (18)
O12	0.01934 (13)	0.01011 (18)	0.01209 (18)	0.00097 (18)	0.00020 (18)	0.00238 (18)
O13	0.01354 (13)	0.01809 (18)	0.01101 (18)	−0.00023 (18)	−0.00006 (18)	0.00092 (18)
O14	0.01706 (13)	0.01388 (18)	0.01649 (18)	0.00381 (18)	0.00332 (18)	0.00143 (18)

Geometric parameters (Å, º)

Mo1—Ga3^i	3.3141 (12)	Ga5—Ga5^xi	2.5201 (1)
Mo1—Ga3^ii	3.3141 (12)	Ga5—O8	2.071 (3)
Mo1—O8	1.766 (3)	Ga5—O12	2.0025 (18)
Mo1—O9	1.795 (2)	Li4—O9^xiii	2.1002 (13)
Mo1—O10	1.7621 (17)	Li4—O10^iii	2.076 (2)
Mo1—O10^iii	1.7621 (17)	Li4—O10^xiv	2.155 (2)
Mo2—Ga3^iv	3.3453 (13)	Li4—O13^xv	2.0315 (18)
Mo2—Ga5^v	3.4066 (10)	Li4—O13^xvi	2.029 (3)
Mo2—O11	1.734 (2)	Li4—O14^xvii	2.044 (3)
Mo2—O12	1.785 (2)	Li6—Ga5^v	2.5201 (1)
Mo2—O13	1.788 (2)	Li6—Ga5^xi	2.5201 (1)
Mo2—O14	1.7656 (15)	Li6—Li6^v	2.5201 (1)
Ga3—O9^vi	2.1003 (13)	Li6—Li6^xi	2.5201 (1)
Ga3—O14^vii	2.044 (3)	Li6—O8	2.071 (3)
Ga3—O13^viii	2.0314 (18)	Li6—O8^xi	2.078 (3)
Ga3—O13^v	2.029 (3)	Li6—O12	2.0025 (18)
Ga3—O10^ix	2.155 (2)	Li6—O12^xi	2.0004 (19)
Ga3—Ga3^x	3.0059 (19)	Li6—O12^iii	2.0025 (18)
Ga3—Ga3^ix	3.1320 (18)	Li6—O12^xii	2.0004 (19)
Ga3—O10	2.076 (2)	Li7—O11	2.252 (3)
Ga5—O8^xi	2.078 (3)	Li7—O11^xviii	2.1808 (16)
Ga5—O12^iii	2.0025 (18)	Li7—O11^xix	2.252 (3)
Ga5—O12^xii	2.0004 (19)	Li7—O11^xii	2.1808 (16)
Ga5—O12^xi	2.0004 (19)	Li7—O14^xx	2.088 (3)
Ga5—Ga5^v	2.5201 (1)	Li7—O14^xvi	2.088 (3)
Ga3^i—Mo1—Ga3^ii	68.03 (4)	O8^xi—Ga5—O12	94.89 (10)
Ga3^i—Mo1—O10^iii	139.51 (9)	O12^iii—Ga5—O12	85.01 (11)
Ga3^ii—Mo1—O10^iii	82.64 (6)	O12^xii—Ga5—O12	94.93 (9)
Ga3^i—Mo1—O8	105.22 (4)	O12^xi—Ga5—O12	179.67 (9)
Ga3^ii—Mo1—O8	105.22 (4)	Ga5^v—Ga5—O12	50.94 (5)
O10^iii—Mo1—O8	109.12 (9)	Ga5^xi—Ga5—Mo2^xi	75.34 (4)
Ga3^i—Mo1—O9	34.60 (3)	Ga5^xi—Ga5—Mo2^xii	75.34 (4)
Ga3^ii—Mo1—O9	34.60 (3)	Mo2^xi—Ga5—Mo2^xii	114.07 (5)
O10^iii—Mo1—O9	108.86 (9)	Ga5^xi—Ga5—O8	126.89 (12)
O8—Mo1—O9	115.21 (9)	Mo2^xi—Ga5—O8	76.50 (4)
Ga3^i—Mo1—O10	82.64 (6)	Mo2^xii—Ga5—O8	76.50 (4)
Ga3^ii—Mo1—O10	139.51 (9)	Ga5^xi—Ga5—O12	129.24 (7)
O10^iii—Mo1—O10	105.19 (10)	Mo2^xi—Ga5—O12	155.41 (5)
O8—Mo1—O10	109.12 (9)	Mo2^xii—Ga5—O12	77.03 (6)
O9—Mo1—O10	108.86 (9)	O8—Ga5—O12	85.58 (8)
Ga3^iv—Mo2—Ga5^v	129.15 (3)	Ga5^xvi—O8—Ga5	74.81 (10)
Ga3^iv—Mo2—O11	135.84 (7)	Ga5^xvi—O8—Mo1	128.76 (7)
Ga5^v—Mo2—O11	93.95 (7)	Ga5—O8—Mo1	156.43 (9)
Ga3^iv—Mo2—O12	107.10 (6)	Ga3^i—O9—Ga3^ii	123.94 (8)
Ga5^v—Mo2—O12	27.49 (4)	Ga3^i—O9—Mo1	116.37 (7)
O11—Mo2—O12	109.99 (11)	Ga3^ii—O9—Mo1	116.37 (7)
Ga3^iv—Mo2—O13	83.99 (6)	Ga3—O10—Ga3^ix	95.49 (9)
Ga5^v—Mo2—O13	93.50 (7)	Ga3—O10—Mo1	138.52 (12)
O11—Mo2—O13	105.00 (9)	Ga3^ix—O10—Mo1	119.81 (6)
O12—Mo2—O13	109.40 (9)	Ga5—O12—Ga5^xvi	78.04 (7)
Ga3^iv—Mo2—O14	30.95 (8)	Ga5—O12—Mo2	153.77 (8)
Ga5^v—Mo2—O14	141.03 (6)	Ga5^xvi—O12—Mo2	128.18 (6)
O11—Mo2—O14	109.62 (9)	Ga3^xxi—O13—Ga3^xi	95.53 (11)
O12—Mo2—O14	113.54 (7)	Ga3^xxi—O13—Mo2	133.25 (12)
O13—Mo2—O14	108.93 (11)	Ga3^xi—O13—Mo2	121.96 (6)
O9^vi—Ga3—O14^vii	99.74 (10)	Ga3^iv—O14—Mo2	122.68 (12)
O9^vi—Ga3—O13^viii	95.38 (7)	O9^xiii—Li4—O10^iii	94.88 (9)
O14^vii—Ga3—O13^viii	97.11 (11)	O9^xiii—Li4—O10^xiv	175.61 (13)
O9^vi—Ga3—O13^v	87.28 (10)	O10^iii—Li4—O10^xiv	84.51 (9)
O14^vii—Ga3—O13^v	172.60 (8)	O9^xiii—Li4—O13^xv	95.38 (7)
O13^viii—Ga3—O13^v	84.47 (11)	O10^iii—Li4—O13^xv	165.88 (11)
O9^vi—Ga3—O10^ix	175.61 (13)	O10^xiv—Li4—O13^xv	84.52 (8)
O14^vii—Ga3—O10^ix	84.62 (9)	O9^xiii—Li4—O13^xvi	87.28 (10)
O13^viii—Ga3—O10^ix	84.53 (8)	O10^iii—Li4—O13^xvi	86.35 (10)
O13^v—Ga3—O10^ix	88.35 (10)	O10^xiv—Li4—O13^xvi	88.35 (10)
O9^vi—Ga3—Ga3^x	91.79 (5)	O13^xv—Li4—O13^xvi	84.47 (11)
O14^vii—Ga3—Ga3^x	138.84 (10)	O9^xiii—Li4—O14^xvii	99.74 (10)
O13^viii—Ga3—Ga3^x	42.20 (8)	O10^iii—Li4—O14^xvii	90.68 (9)
O13^v—Ga3—Ga3^x	42.27 (6)	O10^xiv—Li4—O14^xvii	84.61 (9)
O10^ix—Ga3—Ga3^x	85.19 (7)	O13^xv—Li4—O14^xvii	97.11 (11)
O9^vi—Ga3—Mo1^vi	29.03 (6)	O13^xvi—Li4—O14^xvii	172.59 (8)
O14^vii—Ga3—Mo1^vi	126.89 (7)	Ga5^v—Li6—Ga5^xi	179.62 (16)
O13^viii—Ga3—Mo1^vi	82.03 (6)	Ga5^xi—Li6—Li6^v	179.62 (16)
O13^v—Ga3—Mo1^vi	60.46 (5)	Ga5^v—Li6—Li6^xi	179.62 (16)
O10^ix—Ga3—Mo1^vi	146.96 (8)	Li6^v—Li6—Li6^xi	179.62 (16)
O9^vi—Ga3—Mo2^vii	123.74 (8)	Ga5^v—Li6—O8	52.73 (7)
O14^vii—Ga3—Mo2^vii	26.38 (5)	Ga5^xi—Li6—O8	126.89 (12)
O13^viii—Ga3—Mo2^vii	103.45 (8)	Li6^v—Li6—O8	52.73 (7)
O13^v—Ga3—Mo2^vii	146.24 (6)	Li6^xi—Li6—O8	126.89 (12)
O10^ix—Ga3—Mo2^vii	60.43 (6)	Ga5^v—Li6—O8^xi	127.92 (12)
O9^vi—Ga3—Ga3^ix	137.92 (9)	Ga5^xi—Li6—O8^xi	52.46 (7)
O14^vii—Ga3—Ga3^ix	86.75 (6)	Li6^v—Li6—O8^xi	127.92 (12)
O13^viii—Ga3—Ga3^ix	125.26 (9)	Li6^xi—Li6—O8^xi	52.46 (7)
O13^v—Ga3—Ga3^ix	86.45 (8)	O8—Li6—O8^xi	179.35 (8)
O10^ix—Ga3—Ga3^ix	41.29 (5)	Ga5^v—Li6—O12	50.94 (5)
O9^vi—Ga3—O10	94.87 (9)	Ga5^xi—Li6—O12	129.24 (7)
O14^vii—Ga3—O10	90.67 (9)	Li6^v—Li6—O12	50.94 (5)
O13^viii—Ga3—O10	165.89 (11)	Li6^xi—Li6—O12	129.24 (7)
O13^v—Ga3—O10	86.36 (10)	O8—Li6—O12	85.58 (8)
O10^ix—Ga3—O10	84.51 (9)	Ga5^v—Li6—O12^xi	128.80 (7)
Ga3^x—Ga3—Mo1^vi	64.76 (4)	Ga5^xi—Li6—O12^xi	51.02 (5)
Ga3^x—Ga3—Mo2^vii	135.91 (7)	Li6^v—Li6—O12^xi	128.80 (7)
Mo1^vi—Ga3—Mo2^vii	152.39 (5)	Li6^xi—Li6—O12^xi	51.02 (5)
Ga3^x—Ga3—Ga3^ix	110.39 (8)	O8—Li6—O12^xi	94.09 (10)
Mo1^vi—Ga3—Ga3^ix	136.23 (8)	Ga5^v—Li6—O12^iii	50.94 (5)
Mo2^vii—Ga3—Ga3^ix	61.97 (4)	Ga5^xi—Li6—O12^iii	129.24 (7)
Ga3^x—Ga3—O10	127.77 (11)	Li6^v—Li6—O12^iii	50.94 (5)
Mo1^vi—Ga3—O10	102.67 (8)	Li6^xi—Li6—O12^iii	129.24 (7)
Mo2^vii—Ga3—O10	78.65 (7)	O8—Li6—O12^iii	85.58 (8)
Ga3^ix—Ga3—O10	43.22 (5)	Ga5^v—Li6—O12^xii	128.80 (7)
O8^xi—Ga5—O12^iii	94.89 (10)	Ga5^xi—Li6—O12^xii	51.02 (5)
O8^xi—Ga5—O12^xii	85.44 (8)	Li6^v—Li6—O12^xii	128.80 (7)
O12^iii—Ga5—O12^xii	179.67 (9)	Li6^xi—Li6—O12^xii	51.02 (5)
O8^xi—Ga5—O12^xi	85.44 (8)	O8—Li6—O12^xii	94.09 (10)
O12^iii—Ga5—O12^xi	94.93 (9)	O8^xi—Li6—O12	94.89 (10)
O12^xii—Ga5—O12^xi	85.12 (11)	O8^xi—Li6—O12^xi	85.44 (8)
O8^xi—Ga5—Ga5^v	127.92 (12)	O12—Li6—O12^xi	179.67 (9)
O12^iii—Ga5—Ga5^v	50.94 (5)	O8^xi—Li6—O12^iii	94.89 (10)
O12^xii—Ga5—Ga5^v	128.80 (7)	O12—Li6—O12^iii	85.01 (11)
O12^xi—Ga5—Ga5^v	128.80 (7)	O12^xi—Li6—O12^iii	94.93 (9)
O8^xi—Ga5—Ga5^xi	52.46 (7)	O8^xi—Li6—O12^xii	85.44 (8)
O12^iii—Ga5—Ga5^xi	129.24 (7)	O12—Li6—O12^xii	94.93 (9)
O12^xii—Ga5—Ga5^xi	51.02 (5)	O12^xi—Li6—O12^xii	85.12 (11)
O12^xi—Ga5—Ga5^xi	51.02 (5)	O12^iii—Li6—O12^xii	179.67 (9)
Ga5^v—Ga5—Ga5^xi	179.62 (16)	O11—Li7—O11^xviii	122.77 (14)
O8^xi—Ga5—Mo2^xi	103.17 (3)	O11—Li7—O11^xix	72.57 (14)
O12^iii—Ga5—Mo2^xi	77.03 (6)	O11^xviii—Li7—O11^xix	79.51 (9)
O12^xii—Ga5—Mo2^xi	102.93 (8)	O11—Li7—O11^xii	79.51 (9)
O12^xi—Ga5—Mo2^xi	24.33 (4)	O11^xviii—Li7—O11^xii	75.33 (9)
Ga5^v—Ga5—Mo2^xi	104.47 (4)	O11^xix—Li7—O11^xii	122.77 (14)
O8^xi—Ga5—Mo2^xii	103.17 (3)	O11—Li7—O14^xx	131.23 (7)
O12^iii—Ga5—Mo2^xii	155.41 (5)	O11^xviii—Li7—O14^xx	90.39 (7)
O12^xii—Ga5—Mo2^xii	24.33 (4)	O11^xix—Li7—O14^xx	81.02 (9)
O12^xi—Ga5—Mo2^xii	102.93 (8)	O11^xii—Li7—O14^xx	148.04 (15)
Ga5^v—Ga5—Mo2^xii	104.47 (4)	O11—Li7—O14^xvi	81.02 (9)
O8^xi—Ga5—O8	179.35 (8)	O11^xviii—Li7—O14^xvi	148.04 (15)
O12^iii—Ga5—O8	85.58 (8)	O11^xix—Li7—O14^xvi	131.23 (7)
O12^xii—Ga5—O8	94.09 (10)	O11^xii—Li7—O14^xvi	90.39 (7)
O12^xi—Ga5—O8	94.09 (10)	O14^xx—Li7—O14^xvi	87.06 (15)
Ga5^v—Ga5—O8	52.73 (7)

Symmetry codes: (i) x+1, y, z; (ii) x+1, −y+3/2, z; (iii) x, −y+3/2, z; (iv) −x+3/2, y−1/2, z+1/2; (v) x−1/2, −y+3/2, −z+3/2; (vi) x−1, −y+3/2, z; (vii) −x+3/2, y+1/2, z−1/2; (viii) −x+1/2, y+1/2, z−1/2; (ix) −x+1, −y+2, −z+1; (x) −x, −y+2, −z+1; (xi) x+1/2, −y+3/2, −z+3/2; (xii) x+1/2, y, −z+3/2; (xiii) x−1, y, z; (xiv) −x+1, y−1/2, −z+1; (xv) −x+1/2, −y+1, z−1/2; (xvi) x−1/2, y, −z+3/2; (xvii) −x+3/2, −y+1, z−1/2; (xviii) x+1/2, −y+1/2, −z+3/2; (xix) x, −y+1/2, z; (xx) x−1/2, −y+1/2, −z+3/2; (xxi) −x+1/2, y−1/2, z+1/2.