Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S205322961701378X/ly3054sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S205322961701378X/ly3054Isup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S205322961701378X/ly3054IIsup3.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S205322961701378X/ly3054sup4.pdf |
CCDC references: 1576374; 1576373
For both structures, data collection: APEX2 (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT (Bruker, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 2008); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).
Cs3LiZn2(WO4)4 | Melting point: 1003 K |
Mr = 1527.81 | Mo Kα radiation, λ = 0.71073 Å |
Cubic, I43d | Cell parameters from 9302 reflections |
Hall symbol: I -4bd 2c 3 | θ = 4.1–29.9° |
a = 12.2643 (1) Å | µ = 33.30 mm−1 |
V = 1844.71 (3) Å3 | T = 296 K |
Z = 4 | Fragment, colourless |
F(000) = 2608 | 0.16 × 0.10 × 0.08 mm |
Dx = 5.501 Mg m−3 |
Bruker Nonius X8 APEX CCD area-detector diffractometer | 453 independent reflections |
Radiation source: fine-focus sealed tube | 450 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.031 |
Detector resolution: 25 pixels mm-1 | θmax = 29.9°, θmin = 4.1° |
φ and ω scans | h = −13→17 |
Absorption correction: multi-scan (SADABS; Bruker, 2004) | k = −17→17 |
Tmin = 0.076, Tmax = 0.176 | l = −15→17 |
9302 measured reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.P)2 + 21.4403P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.018 | (Δ/σ)max < 0.001 |
wR(F2) = 0.035 | Δρmax = 0.92 e Å−3 |
S = 1.39 | Δρmin = −0.84 e Å−3 |
453 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
21 parameters | Extinction coefficient: 0.00030 (3) |
0 restraints | Absolute structure: Flack (1983), ??? Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.033 (19) |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2sigma(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cs | 0.8750 | 0.0000 | 0.2500 | 0.0280 (2) | |
W | 0.40026 (2) | 0.40026 (2) | 0.40026 (2) | 0.01296 (11) | |
Zn | 0.3750 | 0.0000 | 0.2500 | 0.0154 (4) | 0.67 |
Li | 0.3750 | 0.0000 | 0.2500 | 0.0154 (4) | 0.33 |
O1 | 0.3185 (4) | 0.3185 (4) | 0.3185 (4) | 0.028 (2) | |
O2 | 0.5312 (4) | 0.4081 (4) | 0.3375 (4) | 0.0238 (10) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cs | 0.0193 (4) | 0.0324 (3) | 0.0324 (3) | 0.000 | 0.000 | 0.000 |
W | 0.01296 (11) | 0.01296 (11) | 0.01296 (11) | 0.00285 (8) | 0.00285 (8) | 0.00285 (8) |
Zn | 0.0084 (9) | 0.0188 (6) | 0.0188 (6) | 0.000 | 0.000 | 0.000 |
Li | 0.0084 (9) | 0.0188 (6) | 0.0188 (6) | 0.000 | 0.000 | 0.000 |
O1 | 0.028 (2) | 0.028 (2) | 0.028 (2) | −0.002 (2) | −0.002 (2) | −0.002 (2) |
O2 | 0.019 (2) | 0.023 (2) | 0.029 (3) | −0.0057 (19) | 0.0084 (19) | 0.000 (2) |
Cs—O2i | 3.271 (5) | W—Csxvii | 4.4711 (3) |
Cs—O2ii | 3.271 (5) | W—Csxviii | 4.4711 (3) |
Cs—O2iii | 3.271 (5) | W—Csxix | 4.4711 (3) |
Cs—O2iv | 3.271 (5) | Zn—O2viii | 1.935 (5) |
Cs—O1v | 3.3604 (15) | Zn—O2v | 1.935 (5) |
Cs—O1vi | 3.3604 (15) | Zn—O2xx | 1.935 (5) |
Cs—O1vii | 3.3604 (15) | Zn—O2xxi | 1.935 (5) |
Cs—O1viii | 3.3604 (15) | Zn—Csxxii | 3.7552 |
Cs—O2ix | 3.367 (5) | Zn—Csxv | 3.7552 |
Cs—O2x | 3.367 (5) | Zn—Csxvi | 3.7552 |
Cs—O2xi | 3.367 (5) | Zn—Csx | 3.7552 |
Cs—O2xii | 3.367 (5) | O1—Csxv | 3.3604 (15) |
W—O1 | 1.737 (9) | O1—Csviii | 3.3604 (15) |
W—O2xiii | 1.783 (4) | O1—Csxvi | 3.3604 (15) |
W—O2 | 1.783 (4) | O2—Liviii | 1.935 (5) |
W—O2xiv | 1.783 (4) | O2—Znviii | 1.935 (5) |
W—Csviii | 4.0359 (2) | O2—Csxv | 3.271 (5) |
W—Csxv | 4.0359 (2) | O2—Csxix | 3.367 (5) |
W—Csxvi | 4.0359 (2) | ||
O2i—Cs—O2ii | 129.41 (11) | O2—W—Csxv | 52.48 (16) |
O2i—Cs—O2iii | 74.35 (18) | O2xiv—W—Csxv | 125.97 (17) |
O2ii—Cs—O2iii | 129.41 (11) | Csviii—W—Csxv | 90.572 (7) |
O2i—Cs—O2iv | 129.41 (11) | O1—W—Csxvi | 55.141 (5) |
O2ii—Cs—O2iv | 74.35 (18) | O2xiii—W—Csxvi | 52.48 (16) |
O2iii—Cs—O2iv | 129.41 (11) | O2—W—Csxvi | 125.97 (17) |
O2i—Cs—O1v | 169.94 (8) | O2xiv—W—Csxvi | 122.67 (17) |
O2ii—Cs—O1v | 50.69 (16) | Csviii—W—Csxvi | 90.572 (7) |
O2iii—Cs—O1v | 98.09 (14) | Csxv—W—Csxvi | 90.572 (7) |
O2iv—Cs—O1v | 60.54 (9) | O1—W—Csxvii | 132.209 (4) |
O2i—Cs—O1vi | 60.54 (9) | O2xiii—W—Csxvii | 42.09 (17) |
O2ii—Cs—O1vi | 169.94 (8) | O2—W—Csxvii | 117.48 (16) |
O2iii—Cs—O1vi | 50.69 (16) | O2xiv—W—Csxvii | 70.83 (16) |
O2iv—Cs—O1vi | 98.09 (14) | Csviii—W—Csxvii | 107.287 (1) |
O1v—Cs—O1vi | 119.92 (11) | Csxv—W—Csxvii | 161.508 (4) |
O2i—Cs—O1vii | 50.69 (16) | Csxvi—W—Csxvii | 84.632 (1) |
O2ii—Cs—O1vii | 98.09 (14) | O1—W—Csxviii | 132.209 (4) |
O2iii—Cs—O1vii | 60.54 (9) | O2xiii—W—Csxviii | 117.48 (16) |
O2iv—Cs—O1vii | 169.94 (8) | O2—W—Csxviii | 70.83 (16) |
O1v—Cs—O1vii | 119.92 (11) | O2xiv—W—Csxviii | 42.09 (17) |
O1vi—Cs—O1vii | 90.15 (19) | Csviii—W—Csxviii | 84.632 (1) |
O2i—Cs—O1viii | 98.09 (14) | Csxv—W—Csxviii | 107.287 (1) |
O2ii—Cs—O1viii | 60.54 (9) | Csxvi—W—Csxviii | 161.508 (4) |
O2iii—Cs—O1viii | 169.94 (8) | Csxvii—W—Csxviii | 79.803 (6) |
O2iv—Cs—O1viii | 50.69 (16) | O1—W—Csxix | 132.209 (4) |
O1v—Cs—O1viii | 90.15 (19) | O2xiii—W—Csxix | 70.83 (16) |
O1vi—Cs—O1viii | 119.92 (11) | O2—W—Csxix | 42.09 (17) |
O1vii—Cs—O1viii | 119.92 (11) | O2xiv—W—Csxix | 117.48 (16) |
O2i—Cs—O2ix | 57.31 (15) | Csviii—W—Csxix | 161.508 (4) |
O2ii—Cs—O2ix | 119.97 (15) | Csxv—W—Csxix | 84.632 (1) |
O2iii—Cs—O2ix | 110.35 (10) | Csxvi—W—Csxix | 107.287 (1) |
O2iv—Cs—O2ix | 72.11 (8) | Csxvii—W—Csxix | 79.803 (6) |
O1v—Cs—O2ix | 132.57 (9) | Csxviii—W—Csxix | 79.803 (6) |
O1vi—Cs—O2ix | 62.27 (15) | O2viii—Zn—O2v | 107.0 (3) |
O1vii—Cs—O2ix | 107.14 (17) | O2viii—Zn—O2xx | 110.70 (15) |
O1viii—Cs—O2ix | 59.60 (8) | O2v—Zn—O2xx | 110.70 (15) |
O2i—Cs—O2x | 110.35 (10) | O2viii—Zn—O2xxi | 110.70 (15) |
O2ii—Cs—O2x | 72.11 (8) | O2v—Zn—O2xxi | 110.70 (15) |
O2iii—Cs—O2x | 57.31 (15) | O2xx—Zn—O2xxi | 107.0 (3) |
O2iv—Cs—O2x | 119.97 (15) | O2viii—Zn—Csxxii | 158.95 (15) |
O1v—Cs—O2x | 59.60 (8) | O2v—Zn—Csxxii | 63.40 (15) |
O1vi—Cs—O2x | 107.14 (17) | O2xx—Zn—Csxxii | 90.35 (14) |
O1vii—Cs—O2x | 62.27 (15) | O2xxi—Zn—Csxxii | 60.56 (14) |
O1viii—Cs—O2x | 132.57 (9) | O2viii—Zn—Csxv | 60.56 (14) |
O2ix—Cs—O2x | 166.13 (17) | O2v—Zn—Csxv | 90.35 (14) |
O2i—Cs—O2xi | 119.97 (15) | O2xx—Zn—Csxv | 158.95 (15) |
O2ii—Cs—O2xi | 110.35 (10) | O2xxi—Zn—Csxv | 63.40 (15) |
O2iii—Cs—O2xi | 72.11 (8) | Csxxii—Zn—Csxv | 99.6 |
O2iv—Cs—O2xi | 57.31 (15) | O2viii—Zn—Csxvi | 63.40 (15) |
O1v—Cs—O2xi | 62.27 (15) | O2v—Zn—Csxvi | 158.95 (15) |
O1vi—Cs—O2xi | 59.60 (8) | O2xx—Zn—Csxvi | 60.56 (14) |
O1vii—Cs—O2xi | 132.57 (9) | O2xxi—Zn—Csxvi | 90.35 (14) |
O1viii—Cs—O2xi | 107.14 (17) | Csxxii—Zn—Csxvi | 131.8 |
O2ix—Cs—O2xi | 90.84 (2) | Csxv—Zn—Csxvi | 99.6 |
O2x—Cs—O2xi | 90.84 (2) | O2viii—Zn—Csx | 90.35 (14) |
O2i—Cs—O2xii | 72.11 (8) | O2v—Zn—Csx | 60.56 (14) |
O2ii—Cs—O2xii | 57.31 (15) | O2xx—Zn—Csx | 63.40 (15) |
O2iii—Cs—O2xii | 119.97 (15) | O2xxi—Zn—Csx | 158.95 (15) |
O2iv—Cs—O2xii | 110.35 (10) | Csxxii—Zn—Csx | 99.6 |
O1v—Cs—O2xii | 107.14 (17) | Csxv—Zn—Csx | 131.8 |
O1vi—Cs—O2xii | 132.57 (9) | Csxvi—Zn—Csx | 99.6 |
O1vii—Cs—O2xii | 59.60 (8) | W—O1—Csxv | 99.77 (15) |
O1viii—Cs—O2xii | 62.27 (15) | W—O1—Csviii | 99.77 (15) |
O2ix—Cs—O2xii | 90.84 (2) | Csxv—O1—Csviii | 117.18 (8) |
O2x—Cs—O2xii | 90.84 (2) | W—O1—Csxvi | 99.77 (15) |
O2xi—Cs—O2xii | 166.13 (17) | Csxv—O1—Csxvi | 117.18 (8) |
O1—W—O2xiii | 107.59 (16) | Csviii—O1—Csxvi | 117.18 (8) |
O1—W—O2 | 107.59 (16) | W—O2—Liviii | 143.7 (3) |
O2xiii—W—O2 | 111.29 (14) | W—O2—Znviii | 143.7 (3) |
O1—W—O2xiv | 107.59 (16) | Liviii—O2—Znviii | 0.0 |
O2xiii—W—O2xiv | 111.29 (14) | W—O2—Csxv | 101.91 (19) |
O2—W—O2xiv | 111.29 (14) | Liviii—O2—Csxv | 88.43 (16) |
O1—W—Csviii | 55.141 (5) | Znviii—O2—Csxv | 88.43 (16) |
O2xiii—W—Csviii | 125.97 (17) | W—O2—Csxix | 117.1 (2) |
O2—W—Csviii | 122.67 (17) | Liviii—O2—Csxix | 85.68 (15) |
O2xiv—W—Csviii | 52.48 (16) | Znviii—O2—Csxix | 85.68 (15) |
O1—W—Csxv | 55.141 (5) | Csxv—O2—Csxix | 119.54 (14) |
O2xiii—W—Csxv | 122.67 (17) |
Symmetry codes: (i) z+3/4, y−1/4, x−1/4; (ii) −z+1, x−1/2, −y+1/2; (iii) z+3/4, −y+1/4, −x+3/4; (iv) −z+1, −x+1/2, y; (v) −x+1, y−1/2, −z+1/2; (vi) y+3/4, −x+1/4, −z+3/4; (vii) y+3/4, x−1/4, z−1/4; (viii) −x+1, −y+1/2, z; (ix) y+1/2, −z+1/2, −x+1; (x) y+1/2, z−1/2, x−1/2; (xi) −y+5/4, x−3/4, −z+3/4; (xii) −y+5/4, −x+3/4, z−1/4; (xiii) y, z, x; (xiv) z, x, y; (xv) −y+1/2, z, −x+1; (xvi) z, −x+1, −y+1/2; (xvii) x−1/2, y+1/2, z+1/2; (xviii) y+1/2, z+1/2, x−1/2; (xix) z+1/2, x−1/2, y+1/2; (xx) x−1/4, −z+1/4, −y+3/4; (xxi) x−1/4, z−1/4, y−1/4; (xxii) z, x−1, y. |
Rb3Li2Ga(MoO4)4 | Dx = 3.888 Mg m−3 |
Mr = 979.77 | Melting point: 833 K |
Tetragonal, I42d | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: I -4 2bw | Cell parameters from 9934 reflections |
a = 11.8635 (3) Å | θ = 2.4–36.4° |
c = 11.8932 (4) Å | µ = 13.25 mm−1 |
V = 1673.88 (8) Å3 | T = 296 K |
Z = 4 | Fragment, colourless |
F(000) = 1776 | 0.08 × 0.07 × 0.07 mm |
Bruker Nonius X8 APEX CCD area-detector diffractometer | 2024 independent reflections |
Radiation source: fine-focus sealed tube | 1907 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.032 |
Detector resolution: 25 pixels mm-1 | θmax = 36.4°, θmin = 2.4° |
φ and ω scans | h = −19→10 |
Absorption correction: multi-scan (SADABS; Bruker, 2004) | k = −19→19 |
Tmin = 0.417, Tmax = 0.457 | l = −19→15 |
9934 measured reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.022 | w = 1/[σ2(Fo2) + (0.0249P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.056 | (Δ/σ)max < 0.001 |
S = 1.07 | Δρmax = 1.63 e Å−3 |
2024 reflections | Δρmin = −0.84 e Å−3 |
60 parameters | Absolute structure: Flack (1983), ??? Friedel pairs |
0 restraints | Absolute structure parameter: 0.004 (7) |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2sigma(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
Rb1 | 0.0000 | 0.0000 | 0.0000 | 0.02889 (13) | |
Rb2 | 0.36464 (4) | 0.2500 | 0.1250 | 0.02726 (9) | |
Mo | 0.10403 (2) | 0.14339 (2) | 0.270940 (17) | 0.01532 (5) | |
Ga | 0.0000 | 0.0000 | 0.5000 | 0.01470 (10) | |
Li | −0.1246 (6) | 0.2500 | 0.1250 | 0.0178 (13) | |
O1 | 0.1000 (2) | 0.0759 (2) | 0.41104 (19) | 0.0234 (4) | |
O2 | −0.02987 (18) | 0.1486 (2) | 0.2095 (2) | 0.0250 (4) | |
O3 | 0.1896 (2) | 0.0633 (2) | 0.1856 (2) | 0.0270 (5) | |
O4 | 0.1636 (2) | 0.27782 (19) | 0.2786 (2) | 0.0262 (5) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Rb1 | 0.0347 (2) | 0.0347 (2) | 0.0172 (2) | 0.000 | 0.000 | 0.000 |
Rb2 | 0.02057 (18) | 0.0273 (2) | 0.0340 (2) | 0.000 | 0.000 | 0.00513 (16) |
Mo | 0.01588 (9) | 0.01733 (10) | 0.01275 (8) | −0.00404 (8) | −0.00241 (7) | 0.00295 (7) |
Ga | 0.01758 (15) | 0.01758 (15) | 0.0089 (2) | 0.000 | 0.000 | 0.000 |
Li | 0.017 (3) | 0.020 (3) | 0.017 (3) | 0.000 | 0.000 | 0.000 (2) |
O1 | 0.0237 (9) | 0.0321 (11) | 0.0145 (8) | −0.0028 (9) | 0.0005 (8) | 0.0083 (8) |
O2 | 0.0205 (9) | 0.0293 (11) | 0.0251 (10) | −0.0003 (8) | −0.0065 (8) | 0.0019 (9) |
O3 | 0.0269 (11) | 0.0292 (12) | 0.0249 (11) | 0.0005 (9) | 0.0020 (9) | −0.0011 (9) |
O4 | 0.0335 (12) | 0.0232 (10) | 0.0218 (10) | −0.0112 (9) | 0.0004 (9) | −0.0011 (8) |
Rb1—O2i | 3.073 (2) | Mo—O4 | 1.746 (2) |
Rb1—O2 | 3.073 (2) | Mo—O2 | 1.750 (2) |
Rb1—O2ii | 3.073 (2) | Mo—O1 | 1.849 (2) |
Rb1—O2iii | 3.073 (2) | Mo—Rb2xiii | 3.9327 (5) |
Rb1—O3 | 3.240 (3) | Ga—O1ii | 1.827 (2) |
Rb1—O3iii | 3.240 (3) | Ga—O1xiv | 1.827 (2) |
Rb1—O3i | 3.240 (3) | Ga—O1 | 1.827 (2) |
Rb1—O3ii | 3.240 (3) | Ga—O1xv | 1.827 (2) |
Rb1—O4iv | 3.291 (3) | Ga—Rb2xvi | 3.6858 (2) |
Rb1—O4v | 3.291 (3) | Ga—Rb2xvii | 3.6858 (2) |
Rb1—O4vi | 3.291 (3) | Ga—Rb2xviii | 3.6858 (2) |
Rb1—O4vii | 3.291 (3) | Ga—Rb2xiii | 3.6858 (2) |
Rb2—O4iv | 3.023 (3) | Li—O4vii | 1.925 (5) |
Rb2—O4 | 3.023 (3) | Li—O4xviii | 1.925 (5) |
Rb2—O1viii | 3.103 (2) | Li—O2iv | 1.929 (5) |
Rb2—O1ix | 3.103 (2) | Li—O2 | 1.929 (5) |
Rb2—O3 | 3.120 (2) | Li—Rb2i | 3.592 (3) |
Rb2—O3iv | 3.120 (2) | Li—Rb2xviii | 3.592 (3) |
Rb2—O2vi | 3.274 (2) | Li—Rb1xix | 3.632 (3) |
Rb2—O2x | 3.274 (2) | O1—Rb2xiii | 3.103 (2) |
Rb2—O1xi | 3.304 (2) | O1—Rb2xvi | 3.304 (2) |
Rb2—O1xii | 3.304 (2) | O2—Rb2xviii | 3.274 (2) |
Rb2—O3viii | 3.338 (3) | O3—Rb2xiii | 3.338 (3) |
Rb2—O3ix | 3.338 (3) | O4—Lix | 1.925 (5) |
Mo—O3 | 1.721 (3) | O4—Rb1xix | 3.291 (3) |
O2i—Rb1—O2 | 131.10 (6) | O2vi—Rb2—O3viii | 127.65 (6) |
O2i—Rb1—O2ii | 131.10 (6) | O2x—Rb2—O3viii | 57.12 (6) |
O2—Rb1—O2ii | 71.65 (9) | O1xi—Rb2—O3viii | 61.64 (6) |
O2i—Rb1—O2iii | 71.65 (9) | O1xii—Rb2—O3viii | 107.20 (6) |
O2—Rb1—O2iii | 131.10 (6) | O4iv—Rb2—O3ix | 97.25 (6) |
O2ii—Rb1—O2iii | 131.10 (6) | O4—Rb2—O3ix | 171.31 (6) |
O2i—Rb1—O3 | 167.85 (6) | O1viii—Rb2—O3ix | 57.29 (6) |
O2—Rb1—O3 | 52.73 (6) | O1ix—Rb2—O3ix | 53.12 (6) |
O2ii—Rb1—O3 | 60.03 (6) | O3—Rb2—O3ix | 118.27 (6) |
O2iii—Rb1—O3 | 97.32 (6) | O3iv—Rb2—O3ix | 117.80 (6) |
O2i—Rb1—O3iii | 60.03 (6) | O2vi—Rb2—O3ix | 57.12 (6) |
O2—Rb1—O3iii | 167.85 (6) | O2x—Rb2—O3ix | 127.65 (6) |
O2ii—Rb1—O3iii | 97.32 (6) | O1xi—Rb2—O3ix | 107.20 (6) |
O2iii—Rb1—O3iii | 52.73 (6) | O1xii—Rb2—O3ix | 61.64 (6) |
O3—Rb1—O3iii | 117.67 (5) | O3viii—Rb2—O3ix | 90.15 (9) |
O2i—Rb1—O3i | 52.73 (6) | O3—Mo—O4 | 107.22 (12) |
O2—Rb1—O3i | 97.32 (6) | O3—Mo—O2 | 108.00 (12) |
O2ii—Rb1—O3i | 167.85 (6) | O4—Mo—O2 | 110.88 (11) |
O2iii—Rb1—O3i | 60.03 (6) | O3—Mo—O1 | 107.90 (12) |
O3—Rb1—O3i | 117.67 (5) | O4—Mo—O1 | 111.04 (11) |
O3iii—Rb1—O3i | 94.09 (9) | O2—Mo—O1 | 111.60 (11) |
O2i—Rb1—O3ii | 97.32 (6) | O3—Mo—Rb2 | 55.19 (8) |
O2—Rb1—O3ii | 60.03 (6) | O4—Mo—Rb2 | 52.06 (8) |
O2ii—Rb1—O3ii | 52.73 (6) | O2—Mo—Rb2 | 122.76 (8) |
O2iii—Rb1—O3ii | 167.85 (6) | O1—Mo—Rb2 | 125.61 (7) |
O3—Rb1—O3ii | 94.09 (9) | O3—Mo—Rb1 | 56.73 (9) |
O3iii—Rb1—O3ii | 117.67 (5) | O4—Mo—Rb1 | 125.25 (8) |
O3i—Rb1—O3ii | 117.67 (5) | O2—Mo—Rb1 | 51.29 (8) |
O2i—Rb1—O4iv | 110.30 (6) | O1—Mo—Rb1 | 123.70 (8) |
O2—Rb1—O4iv | 72.07 (6) | Rb2—Mo—Rb1 | 91.481 (5) |
O2ii—Rb1—O4iv | 118.39 (6) | O3—Mo—Rb2xiii | 57.43 (9) |
O2iii—Rb1—O4iv | 59.04 (6) | O4—Mo—Rb2xiii | 124.99 (9) |
O3—Rb1—O4iv | 58.35 (6) | O2—Mo—Rb2xiii | 124.13 (8) |
O3iii—Rb1—O4iv | 110.42 (6) | O1—Mo—Rb2xiii | 50.48 (7) |
O3i—Rb1—O4iv | 60.68 (6) | Rb2—Mo—Rb2xiii | 93.783 (7) |
O3ii—Rb1—O4iv | 131.72 (6) | Rb1—Mo—Rb2xiii | 91.893 (6) |
O2i—Rb1—O4v | 59.04 (6) | O1ii—Ga—O1xiv | 109.60 (8) |
O2—Rb1—O4v | 118.39 (6) | O1ii—Ga—O1 | 109.21 (15) |
O2ii—Rb1—O4v | 72.07 (6) | O1xiv—Ga—O1 | 109.60 (8) |
O2iii—Rb1—O4v | 110.30 (6) | O1ii—Ga—O1xv | 109.60 (8) |
O3—Rb1—O4v | 131.72 (6) | O1xiv—Ga—O1xv | 109.21 (15) |
O3iii—Rb1—O4v | 60.68 (6) | O1—Ga—O1xv | 109.60 (8) |
O3i—Rb1—O4v | 110.42 (6) | O1ii—Ga—Rb2xvi | 155.93 (8) |
O3ii—Rb1—O4v | 58.35 (6) | O1xiv—Ga—Rb2xvi | 57.21 (8) |
O4iv—Rb1—O4v | 168.14 (9) | O1—Ga—Rb2xvi | 63.53 (8) |
O2i—Rb1—O4vi | 118.39 (6) | O1xv—Ga—Rb2xvi | 94.26 (7) |
O2—Rb1—O4vi | 110.30 (6) | O1ii—Ga—Rb2xvii | 63.53 (8) |
O2ii—Rb1—O4vi | 59.04 (6) | O1xiv—Ga—Rb2xvii | 94.26 (7) |
O2iii—Rb1—O4vi | 72.07 (6) | O1—Ga—Rb2xvii | 155.93 (8) |
O3—Rb1—O4vi | 60.68 (6) | O1xv—Ga—Rb2xvii | 57.21 (8) |
O3iii—Rb1—O4vi | 58.35 (6) | Rb2xvi—Ga—Rb2xvii | 132.425 (3) |
O3i—Rb1—O4vi | 131.72 (6) | O1ii—Ga—Rb2xviii | 57.21 (8) |
O3ii—Rb1—O4vi | 110.42 (6) | O1xiv—Ga—Rb2xviii | 63.53 (8) |
O4iv—Rb1—O4vi | 90.612 (9) | O1—Ga—Rb2xviii | 94.26 (7) |
O4v—Rb1—O4vi | 90.612 (9) | O1xv—Ga—Rb2xviii | 155.93 (8) |
O2i—Rb1—O4vii | 72.07 (6) | Rb2xvi—Ga—Rb2xviii | 99.363 (1) |
O2—Rb1—O4vii | 59.04 (6) | Rb2xvii—Ga—Rb2xviii | 99.363 (1) |
O2ii—Rb1—O4vii | 110.30 (6) | O1ii—Ga—Rb2xiii | 94.26 (7) |
O2iii—Rb1—O4vii | 118.39 (6) | O1xiv—Ga—Rb2xiii | 155.93 (8) |
O3—Rb1—O4vii | 110.42 (6) | O1—Ga—Rb2xiii | 57.21 (8) |
O3iii—Rb1—O4vii | 131.72 (6) | O1xv—Ga—Rb2xiii | 63.53 (8) |
O3i—Rb1—O4vii | 58.35 (6) | Rb2xvi—Ga—Rb2xiii | 99.363 (1) |
O3ii—Rb1—O4vii | 60.68 (6) | Rb2xvii—Ga—Rb2xiii | 99.363 (1) |
O4iv—Rb1—O4vii | 90.612 (9) | Rb2xviii—Ga—Rb2xiii | 132.425 (3) |
O4v—Rb1—O4vii | 90.612 (9) | O4vii—Li—O4xviii | 106.1 (4) |
O4vi—Rb1—O4vii | 168.14 (9) | O4vii—Li—O2iv | 111.85 (11) |
O4iv—Rb2—O4 | 75.77 (9) | O4xviii—Li—O2iv | 109.18 (11) |
O4iv—Rb2—O1viii | 128.06 (6) | O4vii—Li—O2 | 109.18 (11) |
O4—Rb2—O1viii | 131.16 (6) | O4xviii—Li—O2 | 111.85 (11) |
O4iv—Rb2—O1ix | 131.16 (6) | O2iv—Li—O2 | 108.7 (4) |
O4—Rb2—O1ix | 128.06 (6) | O4vii—Li—Rb2i | 57.30 (10) |
O1viii—Rb2—O1ix | 72.30 (8) | O4xviii—Li—Rb2i | 92.42 (17) |
O4iv—Rb2—O3 | 62.42 (7) | O2iv—Li—Rb2i | 64.78 (9) |
O4—Rb2—O3 | 54.02 (6) | O2—Li—Rb2i | 155.34 (13) |
O1viii—Rb2—O3 | 167.51 (6) | O4vii—Li—Rb2xviii | 92.42 (17) |
O1ix—Rb2—O3 | 95.65 (6) | O4xviii—Li—Rb2xviii | 57.30 (10) |
O4iv—Rb2—O3iv | 54.02 (6) | O2iv—Li—Rb2xviii | 155.34 (13) |
O4—Rb2—O3iv | 62.42 (7) | O2—Li—Rb2xviii | 64.78 (9) |
O1viii—Rb2—O3iv | 95.65 (6) | Rb2i—Li—Rb2xviii | 131.1 (2) |
O1ix—Rb2—O3iv | 167.51 (6) | O4vii—Li—Rb1xix | 157.44 (16) |
O3—Rb2—O3iv | 96.56 (10) | O4xviii—Li—Rb1xix | 64.28 (10) |
O4iv—Rb2—O2vi | 60.77 (6) | O2iv—Li—Rb1xix | 57.78 (10) |
O4—Rb2—O2vi | 114.36 (6) | O2—Li—Rb1xix | 93.37 (17) |
O1viii—Rb2—O2vi | 114.41 (6) | Rb2i—Li—Rb1xix | 101.431 (6) |
O1ix—Rb2—O2vi | 70.39 (6) | Rb2xviii—Li—Rb1xix | 97.986 (6) |
O3—Rb2—O2vi | 62.67 (6) | O4vii—Li—Rb1 | 64.28 (10) |
O3iv—Rb2—O2vi | 113.27 (6) | O4xviii—Li—Rb1 | 157.44 (16) |
O4iv—Rb2—O2x | 114.36 (6) | O2iv—Li—Rb1 | 93.37 (17) |
O4—Rb2—O2x | 60.77 (6) | O2—Li—Rb1 | 57.78 (10) |
O1viii—Rb2—O2x | 70.39 (6) | Rb2i—Li—Rb1 | 97.986 (6) |
O1ix—Rb2—O2x | 114.41 (6) | Rb2xviii—Li—Rb1 | 101.431 (6) |
O3—Rb2—O2x | 113.27 (6) | Rb1xix—Li—Rb1 | 132.0 (2) |
O3iv—Rb2—O2x | 62.67 (6) | Ga—O1—Mo | 138.77 (14) |
O2vi—Rb2—O2x | 174.49 (9) | Ga—O1—Rb2xiii | 93.13 (9) |
O4iv—Rb2—O1xi | 119.82 (6) | Mo—O1—Rb2xiii | 102.15 (9) |
O4—Rb2—O1xi | 72.73 (6) | Ga—O1—Rb2xvi | 86.82 (8) |
O1viii—Rb2—O1xi | 111.24 (5) | Mo—O1—Rb2xvi | 114.82 (10) |
O1ix—Rb2—O1xi | 55.43 (7) | Rb2xiii—O1—Rb2xvi | 122.57 (7) |
O3—Rb2—O1xi | 57.51 (6) | Mo—O2—Li | 140.3 (2) |
O3iv—Rb2—O1xi | 134.93 (7) | Mo—O2—Rb1 | 102.33 (10) |
O2vi—Rb2—O1xi | 88.30 (5) | Li—O2—Rb1 | 90.14 (8) |
O2x—Rb2—O1xi | 92.40 (5) | Mo—O2—Rb2xviii | 118.13 (11) |
O4iv—Rb2—O1xii | 72.73 (6) | Li—O2—Rb2xviii | 83.02 (16) |
O4—Rb2—O1xii | 119.82 (6) | Rb1—O2—Rb2xviii | 123.50 (7) |
O1viii—Rb2—O1xii | 55.43 (7) | Mo—O3—Rb2 | 97.88 (10) |
O1ix—Rb2—O1xii | 111.24 (5) | Mo—O3—Rb1 | 96.90 (10) |
O3—Rb2—O1xii | 134.93 (7) | Rb2—O3—Rb1 | 117.97 (8) |
O3iv—Rb2—O1xii | 57.51 (6) | Mo—O3—Rb2xiii | 96.81 (10) |
O2vi—Rb2—O1xii | 92.40 (5) | Rb2—O3—Rb2xiii | 120.95 (8) |
O2x—Rb2—O1xii | 88.30 (5) | Rb1—O3—Rb2xiii | 116.42 (7) |
O1xi—Rb2—O1xii | 165.41 (8) | Mo—O4—Lix | 142.7 (2) |
O4iv—Rb2—O3viii | 171.31 (6) | Mo—O4—Rb2 | 100.83 (10) |
O4—Rb2—O3viii | 97.25 (6) | Lix—O4—Rb2 | 90.30 (9) |
O1viii—Rb2—O3viii | 53.12 (6) | Mo—O4—Rb1xix | 119.19 (11) |
O1ix—Rb2—O3viii | 57.29 (6) | Lix—O4—Rb1xix | 83.92 (17) |
O3—Rb2—O3viii | 117.80 (6) | Rb2—O4—Rb1xix | 119.37 (7) |
O3iv—Rb2—O3viii | 118.27 (6) |
Symmetry codes: (i) −y, x, −z; (ii) −x, −y, z; (iii) y, −x, −z; (iv) x, −y+1/2, −z+1/4; (v) −x, y−1/2, −z+1/4; (vi) −y+1/2, −x, z−1/4; (vii) y−1/2, x, z−1/4; (viii) y+1/2, −x+1/2, −z+1/2; (ix) y+1/2, x, z−1/4; (x) −y+1/2, x+1/2, −z+1/2; (xi) −x+1/2, y, −z+3/4; (xii) −x+1/2, −y+1/2, z−1/2; (xiii) −y+1/2, x−1/2, −z+1/2; (xiv) −y, x, −z+1; (xv) y, −x, −z+1; (xvi) −x+1/2, −y+1/2, z+1/2; (xvii) x−1/2, y−1/2, z+1/2; (xviii) y−1/2, −x+1/2, −z+1/2; (xix) −x, y+1/2, −z+1/4. |
Cs3LiZn2(WO4)4 | Rb3Li2Ga(MoO4)4 | ||
W–tetrahedron | Mo–tetrahedron | ||
W—O1 | 1.737 (9) | Mo—O3 | 1.721 (3) |
W—O2 | 1.783 (4) (×3) | Mo—O4 | 1.746 (2) |
<W—O> | 1.772 | Mo—O2 | 1.750 (2) |
Mo—O1 | 1.849 (2) | ||
<Mo—O> | 1.767 | ||
(Zn2/3Li1/3)–tetrahedron | Ga–tetrahedron | ||
(Zn2/3Li1/3)–O2 | 1.935 (5) (×4) | Ga—O1 | 1.827 (2) (×4) |
Li–tetrahedron | |||
Li—O4 | 1.925 (5) (×2) | ||
Li—O2 | 1.929 (5) (×2) | ||
<Li—O> | 1.927 | ||
Cs–cuboctahedron | Rb(1)–cuboctahedron | ||
Cs—O2 | 3.271 (5) (×4) | Rb1—O2 | 3.073 (2) (×4) |
Cs—O1 | 3.3604 (15) (×4) | Rb1—O3 | 3.240 (3) (×4) |
Cs—O2' | 3.367 (5) (×4) | Rb1—O4 | 3.291 (3) (×4) |
<Cs—O> | 3.333 | <Rb1—O> | 3.201 |
Rb2–cuboctahedron | |||
Rb2—O4 | 3.023 (3) (×2) | ||
Rb2—O1 | 3.103 (2) (×2) | ||
Rb2—O3 | 3.120 (2) (×2) | ||
Rb2—O2 | 3.274 (2) (×2) | ||
Rb2—O1' | 3.304 (2) (×2) | ||
Rb2—O3' | 3.338 (3) (×2) | ||
<Rb2—O> | 3.194 |
Compound | a | M.p. | Compound | a | c | M.p. |
Cs6Zn5(MoO4)8 | 12.2568 (2) | 923 | Tl3Li2Al(MoO4)4 | 11.7632 (2)** | 11.7837 (4) | – |
Rb3LiZn2(MoO4)4 | 11.9018 (14) | 853 | Rb3Li2Al(MoO4)4 | 11.8948 (4) | 11.7981 (6) | 873 |
Cs3LiZn2(MoO4)4 | 12.2100 (1) | 1003 | Rb3Li2Ga(MoO4)4 | 11.8635 (3) | 11.8932 (4) | 833 |
Cs3LiCo2(MoO4)4 | 12.2239 (2) | 1013* | Cs3Li2Al(MoO4)4 | 12.2168 (2) | 12.0951 (3) | 983 |
Cs3LiZn2(WO4)4 | 12.2643 (1) | 1003 | Cs3Li2Ga(MoO4)4 | 12.1957 (6) | 12.1709 (5) | 923 |
Cs3NaZn2(MoO4)4 | 12.3134 (1) | 783 | Cs3Li2Fe(MoO4)4 | 12.1967 (3)** | 12.2391 (5) | 883 |
Cs3AgZn2(MoO4)4 | 12.321 (2)** | 803 | – | – | – | – |
Notes: (*) compound decomposes in the solid phase into Cs2Co2(MoO4)3 and CsLiMoO4; (**) PXRD data. |
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