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The discovery of numerous endemic anhydrous sulfate minerals in fumaroles of the Tolbachik volcano (Kamchatka, Russia) has revived interest in the whole family of anhydrous sulfates. Herein is reported the crystal structure of Cs2Cu(SO4)2 which adds important data on the `final' contributor with the largest A+ cation to the A2[Cu(SO4)2] morphotropic series (A = Na, K, Rb, Cs), the `initial' structurally characterized representative of this family being saranchinaite Na2Cu(SO4)2. With increasing ionic radius of the alkali metal cation(s), embedded in the [Cu(SO4)2]2− framework, symmetry-breaking transformations occur. Cs2Cu(SO4)2, which is here designated as the [epsilon]-phase, has a layered structure. Cs2Co2(SO4)3 is a new representative of another morphotropic series of the orthorhombic A2[M2+2(SO4)3] family, being also the first anhydrous Cs–Co sulfate. Structural relationships in A+2M2+(SO4)2 and A+2M2+2(SO4)3 morphotropic series are discussed in detail.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520622000919/yh5017sup1.cif
Contains datablocks Cs2CuSO42, Cs2Co2SO43

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520622000919/yh5017Cs2CuSO42sup2.hkl
Contains datablock Cs2CuSO42

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520622000919/yh5017Cs2Co2SO43sup3.hkl
Contains datablock Cs2Co2SO43

CCDC references: 2103648; 2104096

Computing details top

For both structures, program(s) used to solve structure: SHELXT 2014/5 (Sheldrick, 2014); program(s) used to refine structure: SHELXL2018/3 (Sheldrick, 2018).

(Cs2CuSO42) top
Crystal data top
CsCu0.50O4SF(000) = 940
Mr = 260.74Dx = 3.721 Mg m3
Monoclinic, P21/nAg Kα radiation, λ = 0.56086 Å
a = 9.685 (3) ÅCell parameters from 1854 reflections
b = 7.920 (3) Åθ = 2.2–26.3°
c = 12.141 (4) ŵ = 5.54 mm1
β = 91.416 (8)°T = 296 K
V = 931.0 (5) Å3Prism
Z = 8
Data collection top
Bruker Apex 2 Duo
diffractometer
θmax = 26.3°, θmin = 2.2°
16754 measured reflectionsh = 158
3770 independent reflectionsk = 1211
2389 reflections with I > 2σ(I)l = 1919
Rint = 0.068
Refinement top
Refinement on F20 restraints
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0388P)2]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.042(Δ/σ)max = 0.001
wR(F2) = 0.103Δρmax = 1.43 e Å3
S = 1.01Δρmin = 1.77 e Å3
3770 reflectionsExtinction correction: SHELXL-2018/3 (Sheldrick 2018), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
119 parametersExtinction coefficient: 0.0016 (3)
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cs10.03376 (4)0.74054 (5)0.60208 (3)0.03196 (11)
Cs20.42200 (4)0.12135 (5)0.65571 (3)0.03402 (12)
Cu10.63139 (7)0.45695 (8)0.61755 (5)0.02345 (15)
S10.31932 (14)0.38850 (15)0.60080 (10)0.0205 (2)
S20.78144 (14)0.18849 (17)0.63783 (10)0.0231 (3)
O10.3407 (4)0.3470 (5)0.4815 (3)0.0291 (8)
O20.8266 (4)0.3673 (5)0.6228 (4)0.0353 (10)
O30.4379 (4)0.4980 (5)0.6355 (4)0.0361 (10)
O40.3180 (5)0.2360 (5)0.6656 (4)0.0395 (11)
O50.1951 (4)0.4882 (6)0.6119 (3)0.0337 (9)
O60.6282 (4)0.2073 (5)0.6439 (4)0.0387 (10)
O70.8174 (6)0.0868 (6)0.5439 (4)0.0520 (13)
O80.8391 (6)0.1226 (7)0.7389 (4)0.0632 (17)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cs10.0268 (2)0.0319 (2)0.0374 (2)0.00395 (14)0.00402 (14)0.00313 (14)
Cs20.0384 (3)0.02745 (19)0.0363 (2)0.00403 (15)0.00209 (16)0.00492 (14)
Cu10.0190 (4)0.0225 (3)0.0288 (3)0.0003 (2)0.0005 (2)0.0001 (2)
S10.0174 (6)0.0206 (6)0.0237 (6)0.0016 (5)0.0029 (5)0.0034 (4)
S20.0198 (7)0.0263 (6)0.0232 (6)0.0012 (5)0.0003 (5)0.0067 (5)
O10.037 (3)0.0266 (19)0.0241 (18)0.0061 (17)0.0061 (15)0.0007 (14)
O20.021 (2)0.029 (2)0.055 (3)0.0035 (16)0.0014 (18)0.0108 (18)
O30.024 (2)0.029 (2)0.055 (3)0.0009 (17)0.0045 (18)0.0172 (18)
O40.045 (3)0.029 (2)0.044 (2)0.0009 (19)0.006 (2)0.0182 (18)
O50.022 (2)0.047 (3)0.032 (2)0.0132 (19)0.0032 (16)0.0018 (18)
O60.022 (2)0.028 (2)0.066 (3)0.0038 (17)0.006 (2)0.003 (2)
O70.062 (4)0.040 (3)0.055 (3)0.016 (2)0.016 (2)0.007 (2)
O80.065 (4)0.075 (4)0.049 (3)0.003 (3)0.021 (3)0.041 (3)
Geometric parameters (Å, º) top
Cs1—O52.985 (4)Cs2—Cu1vi3.9405 (13)
Cs1—O7i3.096 (6)Cs2—S2viii4.0552 (16)
Cs1—O7ii3.170 (5)Cs2—S1vi4.0582 (18)
Cs1—O1iii3.194 (4)Cs2—S2ix4.0643 (17)
Cs1—O6iv3.250 (5)Cu1—O31.919 (4)
Cs1—O2v3.263 (4)Cu1—O1i1.986 (4)
Cs1—O4iv3.469 (5)Cu1—O62.003 (4)
Cs1—O5iii3.504 (4)Cu1—O22.019 (4)
Cs1—O2i3.532 (5)Cu1—O8x2.195 (4)
Cs1—O8ii3.679 (7)Cu1—S22.5837 (16)
Cs1—O8iv3.691 (7)Cu1—S1i2.9692 (16)
Cs1—S1iii3.7979 (16)Cu1—S13.0724 (18)
Cs1—O3iv3.876 (5)Cu1—O3i3.149 (4)
Cs1—S2i3.8888 (16)Cu1—O5i3.318 (4)
Cs1—Cu1iv3.9469 (13)Cu1—O13.344 (4)
Cs1—Cu1v3.9531 (12)Cu1—O43.564 (5)
Cs2—O43.008 (4)Cu1—O73.566 (5)
Cs2—O3vi3.029 (4)Cu1—S2x3.5738 (16)
Cs2—O5vii3.187 (4)Cu1—O83.617 (5)
Cs2—O63.286 (4)Cu1—Cu1i3.8380 (15)
Cs2—O8viii3.310 (6)S1—O41.441 (4)
Cs2—O7ix3.323 (5)S1—O51.448 (4)
Cs2—O1ix3.383 (4)S1—O31.492 (4)
Cs2—O4vii3.411 (5)S1—O11.504 (4)
Cs2—O2viii3.584 (4)S2—O81.434 (4)
Cs2—O6ix3.721 (5)S2—O71.446 (5)
Cs2—S1vii3.8143 (16)S2—O21.495 (4)
Cs2—O5vi3.823 (5)S2—O61.495 (5)
O5—Cs1—O7i78.83 (13)Cu1i—S1—Cs1iii70.27 (3)
O5—Cs1—O7ii157.14 (13)Cu1—S1—Cs1iii142.17 (4)
O7i—Cs1—O7ii78.51 (15)O4—S1—Cs2iv63.0 (2)
O5—Cs1—O1iii123.49 (11)O5—S1—Cs2iv54.01 (16)
O7i—Cs1—O1iii123.50 (12)O3—S1—Cs2iv105.97 (17)
O7ii—Cs1—O1iii72.68 (12)O1—S1—Cs2iv147.48 (17)
O5—Cs1—O6iv97.70 (11)Cu1i—S1—Cs2iv144.64 (4)
O7i—Cs1—O6iv142.14 (12)Cu1—S1—Cs2iv124.96 (4)
O7ii—Cs1—O6iv98.30 (12)Cs1iii—S1—Cs2iv92.68 (4)
O1iii—Cs1—O6iv90.14 (10)O4—S1—Cs2xi135.8 (2)
O5—Cs1—O2v72.49 (12)O5—S1—Cs2xi70.36 (19)
O7i—Cs1—O2v137.05 (12)O3—S1—Cs2xi38.16 (16)
O7ii—Cs1—O2v127.86 (13)O1—S1—Cs2xi109.15 (16)
O1iii—Cs1—O2v56.18 (10)Cu1i—S1—Cs2xi73.04 (3)
O6iv—Cs1—O2v74.14 (11)Cu1—S1—Cs2xi65.40 (3)
O5—Cs1—O4iv61.87 (10)Cs1iii—S1—Cs2xi122.38 (3)
O7i—Cs1—O4iv93.85 (13)Cs2iv—S1—Cs2xi92.56 (3)
O7ii—Cs1—O4iv116.85 (11)O4—S1—Cs227.74 (19)
O1iii—Cs1—O4iv142.52 (10)O5—S1—Cs2134.59 (19)
O6iv—Cs1—O4iv53.52 (11)O3—S1—Cs2109.61 (17)
O2v—Cs1—O4iv99.83 (10)O1—S1—Cs284.58 (15)
O5—Cs1—O5iii90.05 (10)Cu1i—S1—Cs2119.63 (4)
O7i—Cs1—O5iii95.72 (12)Cu1—S1—Cs286.02 (3)
O7ii—Cs1—O5iii95.15 (12)Cs1iii—S1—Cs290.57 (3)
O1iii—Cs1—O5iii42.04 (9)Cs2iv—S1—Cs290.26 (3)
O6iv—Cs1—O5iii122.09 (10)Cs2xi—S1—Cs2146.71 (4)
O2v—Cs1—O5iii53.88 (10)O4—S1—Cs1vii47.28 (19)
O4iv—Cs1—O5iii147.84 (10)O5—S1—Cs1vii117.21 (16)
O5—Cs1—O2i55.51 (10)O3—S1—Cs1vii64.33 (18)
O7i—Cs1—O2i42.18 (11)O1—S1—Cs1vii132.53 (16)
O7ii—Cs1—O2i107.50 (12)Cu1i—S1—Cs1vii141.24 (5)
O1iii—Cs1—O2i104.12 (10)Cu1—S1—Cs1vii62.39 (3)
O6iv—Cs1—O2i153.20 (10)Cs1iii—S1—Cs1vii143.43 (4)
O2v—Cs1—O2i94.87 (10)Cs2iv—S1—Cs1vii68.60 (3)
O4iv—Cs1—O2i106.48 (11)Cs2xi—S1—Cs1vii90.66 (3)
O5iii—Cs1—O2i63.47 (10)Cs2—S1—Cs1vii59.736 (18)
O5—Cs1—O8ii142.11 (11)O4—S1—Cs1120.7 (2)
O7i—Cs1—O8ii97.70 (12)O5—S1—Cs17.90 (17)
O7ii—Cs1—O8ii39.97 (11)O3—S1—Cs1102.90 (17)
O1iii—Cs1—O8ii90.16 (11)O1—S1—Cs1105.45 (15)
O6iv—Cs1—O8ii62.14 (10)Cu1i—S1—Cs183.36 (3)
O2v—Cs1—O8ii124.50 (12)Cu1—S1—Cs1130.50 (4)
O4iv—Cs1—O8ii80.96 (10)Cs1iii—S1—Cs167.69 (3)
O5iii—Cs1—O8ii127.73 (10)Cs2iv—S1—Cs161.34 (2)
O2i—Cs1—O8ii138.65 (10)Cs2xi—S1—Cs165.28 (3)
O5—Cs1—O8iv114.42 (13)Cs2—S1—Cs1141.81 (3)
O7i—Cs1—O8iv166.76 (13)Cs1vii—S1—Cs1122.00 (3)
O7ii—Cs1—O8iv88.26 (14)O8—S2—O7112.1 (3)
O1iii—Cs1—O8iv50.20 (10)O8—S2—O2109.9 (3)
O6iv—Cs1—O8iv40.10 (10)O7—S2—O2110.8 (3)
O2v—Cs1—O8iv52.53 (11)O8—S2—O6111.1 (3)
O4iv—Cs1—O8iv92.66 (11)O7—S2—O6110.7 (3)
O5iii—Cs1—O8iv84.76 (9)O2—S2—O6101.8 (2)
O2i—Cs1—O8iv145.16 (10)O8—S2—Cu1125.9 (3)
O8ii—Cs1—O8iv71.97 (8)O7—S2—Cu1121.9 (2)
O5—Cs1—S1iii111.97 (9)O2—S2—Cu151.26 (17)
O7i—Cs1—S1iii103.89 (10)O6—S2—Cu150.65 (17)
O7ii—Cs1—S1iii76.60 (10)O8—S2—Cu1viii12.3 (2)
O1iii—Cs1—S1iii22.81 (7)O7—S2—Cu1viii108.3 (2)
O6iv—Cs1—S1iii112.10 (8)O2—S2—Cu1viii121.60 (18)
O2v—Cs1—S1iii60.63 (8)O6—S2—Cu1viii102.99 (19)
O4iv—Cs1—S1iii159.89 (8)Cu1—S2—Cu1viii128.48 (5)
O5iii—Cs1—S1iii22.41 (7)O8—S2—Cs1i117.1 (3)
O2i—Cs1—S1iii81.50 (7)O7—S2—Cs1i47.3 (2)
O8ii—Cs1—S1iii105.52 (8)O2—S2—Cs1i65.18 (18)
O8iv—Cs1—S1iii72.01 (7)O6—S2—Cs1i131.70 (19)
O5—Cs1—O3iv99.01 (10)Cu1—S2—Cs1i99.91 (4)
O7i—Cs1—O3iv94.96 (11)Cu1viii—S2—Cs1i123.83 (4)
O7ii—Cs1—O3iv80.01 (11)O8—S2—Cs1xii66.7 (3)
O1iii—Cs1—O3iv125.29 (9)O7—S2—Cs1xii45.9 (2)
O6iv—Cs1—O3iv47.91 (10)O2—S2—Cs1xii133.92 (18)
O2v—Cs1—O3iv120.31 (10)O6—S2—Cs1xii122.75 (18)
O4iv—Cs1—O3iv37.80 (9)Cu1—S2—Cs1xii166.21 (5)
O5iii—Cs1—O3iv167.15 (9)Cu1viii—S2—Cs1xii62.50 (3)
O2i—Cs1—O3iv129.30 (9)Cs1i—S2—Cs1xii75.87 (3)
O8ii—Cs1—O3iv43.30 (9)O8—S2—Cs1vii66.0 (3)
O8iv—Cs1—O3iv83.21 (9)O7—S2—Cs1vii146.5 (2)
S1iii—Cs1—O3iv146.14 (7)O2—S2—Cs1vii100.40 (19)
O5—Cs1—S2i69.33 (8)O6—S2—Cs1vii48.79 (19)
O7i—Cs1—S2i20.07 (9)Cu1—S2—Cs1vii69.30 (4)
O7ii—Cs1—S2i89.93 (10)Cu1viii—S2—Cs1vii62.27 (3)
O1iii—Cs1—S2i112.99 (7)Cs1i—S2—Cs1vii165.57 (4)
O6iv—Cs1—S2i156.86 (8)Cs1xii—S2—Cs1vii116.85 (3)
O2v—Cs1—S2i117.25 (9)O8—S2—Cs2x49.5 (2)
O4iv—Cs1—S2i103.50 (9)O7—S2—Cs2x120.9 (2)
O5iii—Cs1—S2i78.25 (7)O2—S2—Cs2x61.24 (17)
O2i—Cs1—S2i22.58 (7)O6—S2—Cs2x128.41 (19)
O8ii—Cs1—S2i116.29 (9)Cu1—S2—Cs2x98.13 (5)
O8iv—Cs1—S2i162.68 (7)Cu1viii—S2—Cs2x61.82 (3)
S1iii—Cs1—S2i90.81 (4)Cs1i—S2—Cs2x87.75 (4)
O3iv—Cs1—S2i113.42 (7)Cs1xii—S2—Cs2x94.84 (3)
O5—Cs1—Cu1iv116.72 (7)Cs1vii—S2—Cs2x84.49 (4)
O7i—Cs1—Cu1iv118.80 (9)O8—S2—Cs2ix150.8 (2)
O7ii—Cs1—Cu1iv72.50 (9)O7—S2—Cs2ix49.9 (2)
O1iii—Cs1—Cu1iv97.33 (7)O2—S2—Cs2ix98.84 (17)
O6iv—Cs1—Cu1iv30.40 (8)O6—S2—Cs2ix66.17 (19)
O2v—Cs1—Cu1iv102.62 (8)Cu1—S2—Cs2ix76.39 (3)
O4iv—Cs1—Cu1iv57.01 (7)Cu1viii—S2—Cs2ix139.56 (4)
O5iii—Cs1—Cu1iv138.78 (7)Cs1i—S2—Cs2ix70.25 (3)
O2i—Cs1—Cu1iv157.55 (7)Cs1xii—S2—Cs2ix89.85 (3)
O8ii—Cs1—Cu1iv33.21 (7)Cs1vii—S2—Cs2ix114.52 (4)
O8iv—Cs1—Cu1iv56.40 (7)Cs2x—S2—Cs2ix155.67 (4)
S1iii—Cs1—Cu1iv119.34 (3)O8—S2—Cs292.8 (2)
O3iv—Cs1—Cu1iv28.39 (6)O7—S2—Cs286.1 (2)
S2i—Cs1—Cu1iv138.73 (3)O2—S2—Cs2142.40 (18)
O5—Cs1—Cu1v103.12 (9)O6—S2—Cs240.82 (17)
O7i—Cs1—Cu1v147.76 (10)Cu1—S2—Cs291.17 (5)
O7ii—Cs1—Cu1v97.64 (11)Cu1viii—S2—Cs280.73 (3)
O1iii—Cs1—Cu1v29.94 (7)Cs1i—S2—Cs2130.50 (4)
O6iv—Cs1—Cu1v70.02 (8)Cs1xii—S2—Cs282.15 (3)
O2v—Cs1—Cu1v30.63 (8)Cs1vii—S2—Cs261.15 (2)
O4iv—Cs1—Cu1v115.72 (8)Cs2x—S2—Cs2138.42 (3)
O5iii—Cs1—Cu1v52.41 (7)Cs2ix—S2—Cs265.87 (3)
O2i—Cs1—Cu1v112.44 (7)S1—O1—Cu1i115.9 (2)
O8ii—Cs1—Cu1v99.31 (9)S1—O1—Cs1iii101.79 (19)
O8iv—Cs1—Cu1v33.14 (7)Cu1i—O1—Cs1iii96.71 (14)
S1iii—Cs1—Cu1v44.99 (2)S1—O1—Cu166.54 (15)
O3iv—Cs1—Cu1v116.10 (6)Cu1i—O1—Cu188.29 (14)
S2i—Cs1—Cu1v130.48 (3)Cs1iii—O1—Cu1168.31 (13)
Cu1iv—Cs1—Cu1v89.509 (18)S1—O1—Cs2ix134.5 (2)
O4—Cs2—O3vi163.26 (12)Cu1i—O1—Cs2ix90.59 (13)
O4—Cs2—O5vii65.27 (11)Cs1iii—O1—Cs2ix111.53 (11)
O3vi—Cs2—O5vii111.25 (12)Cu1—O1—Cs2ix78.86 (9)
O4—Cs2—O657.38 (12)S1—O1—Cs275.21 (14)
O3vi—Cs2—O6138.82 (11)Cu1i—O1—Cs2159.86 (17)
O5vii—Cs2—O693.05 (11)Cs1iii—O1—Cs297.22 (9)
O4—Cs2—O8viii142.44 (12)Cu1—O1—Cs280.86 (8)
O3vi—Cs2—O8viii52.06 (11)Cs2ix—O1—Cs270.76 (7)
O5vii—Cs2—O8viii94.90 (12)S1—O1—Cs2xi53.52 (13)
O6—Cs2—O8viii94.72 (13)Cu1i—O1—Cs2xi63.59 (10)
O4—Cs2—O7ix73.93 (12)Cs1iii—O1—Cs2xi118.36 (10)
O3vi—Cs2—O7ix93.38 (12)Cu1—O1—Cs2xi54.78 (6)
O5vii—Cs2—O7ix111.46 (11)Cs2ix—O1—Cs2xi125.33 (11)
O6—Cs2—O7ix108.46 (12)Cs2—O1—Cs2xi120.90 (8)
O8viii—Cs2—O7ix143.20 (11)S1—O1—Cs157.79 (14)
O4—Cs2—O1ix138.52 (11)Cu1i—O1—Cs178.57 (11)
O3vi—Cs2—O1ix52.96 (10)Cs1iii—O1—Cs163.55 (7)
O5vii—Cs2—O1ix147.24 (10)Cu1—O1—Cs1107.43 (9)
O6—Cs2—O1ix88.62 (11)Cs2ix—O1—Cs1167.12 (10)
O8viii—Cs2—O1ix52.39 (11)Cs2—O1—Cs1120.83 (8)
O7ix—Cs2—O1ix98.89 (10)Cs2xi—O1—Cs155.66 (4)
O4—Cs2—O4vii92.98 (8)S1—O1—Cs2iv23.48 (13)
O3vi—Cs2—O4vii76.04 (11)Cu1i—O1—Cs2iv123.90 (14)
O5vii—Cs2—O4vii42.60 (10)Cs1iii—O1—Cs2iv78.85 (8)
O6—Cs2—O4vii135.60 (10)Cu1—O1—Cs2iv89.58 (8)
O8viii—Cs2—O4vii91.84 (14)Cs2ix—O1—Cs2iv143.47 (10)
O7ix—Cs2—O4vii90.98 (13)Cs2—O1—Cs2iv73.24 (6)
O1ix—Cs2—O4vii128.34 (10)Cs2xi—O1—Cs2iv69.95 (5)
O4—Cs2—O2viii102.46 (11)Cs1—O1—Cs2iv49.10 (4)
O3vi—Cs2—O2viii90.04 (10)S2—O2—Cu193.5 (2)
O5vii—Cs2—O2viii65.97 (10)S2—O2—Cs1xiii172.2 (2)
O6—Cs2—O2viii69.53 (10)Cu1—O2—Cs1xiii93.93 (14)
O8viii—Cs2—O2viii40.46 (10)S2—O2—Cs1i92.2 (2)
O7ix—Cs2—O2viii176.34 (10)Cu1—O2—Cs1i127.60 (18)
O1ix—Cs2—O2viii84.21 (10)Cs1xiii—O2—Cs1i85.13 (10)
O4vii—Cs2—O2viii88.59 (11)S2—O2—Cs2x97.32 (18)
O4—Cs2—O6ix100.10 (11)Cu1—O2—Cs2x129.26 (19)
O3vi—Cs2—O6ix75.19 (11)Cs1xiii—O2—Cs2x76.10 (9)
O5vii—Cs2—O6ix150.97 (10)Cs1i—O2—Cs2x101.40 (11)
O6—Cs2—O6ix99.62 (10)S2—O2—Cu1viii42.11 (14)
O8viii—Cs2—O6ix109.82 (10)Cu1—O2—Cu1viii109.96 (15)
O7ix—Cs2—O6ix39.66 (10)Cs1xiii—O2—Cu1viii132.21 (12)
O1ix—Cs2—O6ix59.72 (9)Cs1i—O2—Cu1viii108.72 (10)
O4vii—Cs2—O6ix119.11 (10)Cs2x—O2—Cu1viii56.58 (6)
O2viii—Cs2—O6ix143.03 (10)S2—O2—Cs2ix62.18 (16)
O4—Cs2—S1vii74.79 (9)Cu1—O2—Cs2ix69.43 (12)
O3vi—Cs2—S1vii96.69 (9)Cs1xiii—O2—Cs2ix122.99 (11)
O5vii—Cs2—S1vii21.57 (7)Cs1i—O2—Cs2ix67.77 (8)
O6—Cs2—S1vii113.73 (8)Cs2x—O2—Cs2ix155.14 (12)
O8viii—Cs2—S1vii98.56 (11)Cu1viii—O2—Cs2ix104.29 (8)
O7ix—Cs2—S1vii97.68 (10)S2—O2—Cs1vii60.74 (16)
O1ix—Cs2—S1vii146.03 (7)Cu1—O2—Cs1vii60.01 (11)
O4vii—Cs2—S1vii22.12 (7)Cs1xiii—O2—Cs1vii121.58 (12)
O2viii—Cs2—S1vii80.61 (8)Cs1i—O2—Cs1vii152.98 (11)
O6ix—Cs2—S1vii133.91 (7)Cs2x—O2—Cs1vii83.04 (9)
O4—Cs2—O5vi125.09 (11)Cu1viii—O2—Cs1vii51.58 (5)
O3vi—Cs2—O5vi38.17 (10)Cs2ix—O2—Cs1vii97.09 (8)
O5vii—Cs2—O5vi97.31 (7)S2—O2—Cs1xii34.02 (14)
O6—Cs2—O5vi169.26 (10)Cu1—O2—Cs1xii125.74 (15)
O8viii—Cs2—O5vi87.26 (11)Cs1xiii—O2—Cs1xii139.39 (12)
O7ix—Cs2—O5vi64.98 (11)Cs1i—O2—Cs1xii64.83 (7)
O1ix—Cs2—O5vi84.22 (9)Cs2x—O2—Cs1xii83.48 (7)
O4vii—Cs2—O5vi54.71 (9)Cu1viii—O2—Cs1xii47.55 (4)
O2viii—Cs2—O5vi117.48 (9)Cs2ix—O2—Cs1xii71.67 (6)
O6ix—Cs2—O5vi69.83 (9)Cs1vii—O2—Cs1xii89.56 (7)
S1vii—Cs2—O5vi76.30 (6)S1—O3—Cu1128.1 (2)
O4—Cs2—Cu1vi167.45 (9)S1—O3—Cs2xi124.1 (2)
O3vi—Cs2—Cu1vi28.30 (8)Cu1—O3—Cs2xi103.26 (16)
O5vii—Cs2—Cu1vi122.03 (8)S1—O3—Cu1i69.27 (16)
O6—Cs2—Cu1vi110.55 (8)Cu1—O3—Cu1i95.36 (16)
O8viii—Cs2—Cu1vi33.84 (7)Cs2xi—O3—Cu1i87.48 (12)
O7ix—Cs2—Cu1vi109.62 (8)S1—O3—Cs1vii95.4 (2)
O1ix—Cs2—Cu1vi30.27 (6)Cu1—O3—Cs1vii77.87 (14)
O4vii—Cs2—Cu1vi98.91 (7)Cs2xi—O3—Cs1vii117.95 (12)
O2viii—Cs2—Cu1vi74.03 (7)Cu1i—O3—Cs1vii154.50 (13)
O6ix—Cs2—Cu1vi77.60 (7)S1—O3—Cs2iv55.28 (15)
S1vii—Cs2—Cu1vi115.82 (2)Cu1—O3—Cs2iv143.84 (19)
O5vi—Cs2—Cu1vi66.03 (6)Cs2xi—O3—Cs2iv97.05 (10)
O4—Cs2—S2viii123.89 (9)Cu1i—O3—Cs2iv115.31 (11)
O3vi—Cs2—S2viii69.13 (8)Cs1vii—O3—Cs2iv66.19 (7)
O5vii—Cs2—S2viii79.41 (8)S1—O3—Cs2ix70.34 (15)
O6—Cs2—S2viii84.22 (8)Cu1—O3—Cs2ix61.39 (10)
O8viii—Cs2—S2viii19.25 (7)Cs2xi—O3—Cs2ix133.43 (13)
O7ix—Cs2—S2viii162.17 (8)Cu1i—O3—Cs2ix54.16 (6)
O1ix—Cs2—S2viii68.21 (7)Cs1vii—O3—Cs2ix102.14 (9)
O4vii—Cs2—S2viii88.12 (9)Cs2iv—O3—Cs2ix121.40 (9)
O2viii—Cs2—S2viii21.44 (7)S1—O3—Cs253.77 (15)
O6ix—Cs2—S2viii127.58 (7)Cu1—O3—Cs282.45 (13)
S1vii—Cs2—S2viii88.09 (4)Cs2xi—O3—Cs2171.04 (13)
O5vi—Cs2—S2viii100.45 (6)Cu1i—O3—Cs298.95 (9)
Cu1vi—Cs2—S2viii53.08 (2)Cs1vii—O3—Cs256.02 (6)
O4—Cs2—S1vi145.66 (10)Cs2iv—O3—Cs274.59 (7)
O3vi—Cs2—S1vi17.71 (8)Cs2ix—O3—Cs255.36 (5)
O5vii—Cs2—S1vi108.34 (8)S1—O3—Cs160.07 (15)
O6—Cs2—S1vi153.79 (8)Cu1—O3—Cs1162.81 (19)
O8viii—Cs2—S1vi69.13 (9)Cs2xi—O3—Cs164.71 (7)
O7ix—Cs2—S1vi78.19 (9)Cu1i—O3—Cs172.70 (8)
O1ix—Cs2—S1vi65.19 (7)Cs1vii—O3—Cs1118.17 (10)
O4vii—Cs2—S1vi67.65 (7)Cs2iv—O3—Cs152.98 (5)
O2viii—Cs2—S1vi104.98 (7)Cs2ix—O3—Cs1116.89 (8)
O6ix—Cs2—S1vi68.82 (7)Cs2—O3—Cs1111.13 (8)
S1vii—Cs2—S1vi89.69 (3)S1—O4—Cs2139.4 (3)
O5vi—Cs2—S1vi20.89 (6)S1—O4—Cs2iv94.9 (2)
Cu1vi—Cs2—S1vi45.15 (3)Cs2—O4—Cs2iv124.83 (13)
S2viii—Cs2—S1vi85.02 (3)S1—O4—Cs1vii114.9 (2)
O4—Cs2—S2ix90.14 (9)Cs2—O4—Cs1vii81.16 (10)
O3vi—Cs2—S2ix79.83 (8)Cs2iv—O4—Cs1vii83.44 (10)
O5vii—Cs2—S2ix129.52 (8)S1—O4—Cu158.68 (17)
O6—Cs2—S2ix110.32 (8)Cs2—O4—Cu199.67 (13)
O8viii—Cs2—S2ix125.31 (8)Cs2iv—O4—Cu1122.55 (13)
O7ix—Cs2—S2ix19.45 (8)Cs1vii—O4—Cu168.26 (9)
O1ix—Cs2—S2ix79.60 (7)S1—O4—Cs1iii63.67 (17)
O4vii—Cs2—S2ix101.03 (8)Cs2—O4—Cs1iii102.94 (12)
O2viii—Cs2—S2ix163.80 (7)Cs2iv—O4—Cs1iii91.93 (11)
O6ix—Cs2—S2ix21.56 (7)Cs1vii—O4—Cs1iii175.07 (14)
S1vii—Cs2—S2ix112.90 (4)Cu1—O4—Cs1iii113.28 (10)
O5vi—Cs2—S2ix60.52 (6)S1—O4—Cu1i22.52 (14)
Cu1vi—Cs2—S2ix91.48 (3)Cs2—O4—Cu1i117.44 (13)
S2viii—Cs2—S2ix144.49 (2)Cs2iv—O4—Cu1i114.79 (11)
S1vi—Cs2—S2ix67.62 (3)Cs1vii—O4—Cu1i124.94 (12)
O3—Cu1—O1i94.85 (18)Cu1—O4—Cu1i58.05 (6)
O3—Cu1—O697.48 (18)Cs1iii—O4—Cu1i55.72 (5)
O1i—Cu1—O6150.55 (18)S1—O4—Cs2ix72.65 (18)
O3—Cu1—O2166.38 (19)Cs2—O4—Cs2ix66.74 (9)
O1i—Cu1—O298.77 (17)Cs2iv—O4—Cs2ix164.28 (12)
O6—Cu1—O270.47 (17)Cs1vii—O4—Cs2ix110.27 (12)
O3—Cu1—O8x85.24 (19)Cu1—O4—Cs2ix59.46 (7)
O1i—Cu1—O8x89.8 (2)Cs1iii—O4—Cs2ix74.11 (7)
O6—Cu1—O8x117.8 (2)Cu1i—O4—Cs2ix51.32 (5)
O2—Cu1—O8x94.7 (2)S1—O5—Cs1168.3 (3)
O3—Cu1—S2132.59 (14)S1—O5—Cs2iv104.42 (19)
O1i—Cu1—S2128.03 (12)Cs1—O5—Cs2iv86.42 (10)
O6—Cu1—S235.24 (13)S1—O5—Cu1i63.50 (15)
O2—Cu1—S235.27 (12)Cs1—O5—Cu1i105.64 (12)
O8x—Cu1—S2110.76 (15)Cs2iv—O5—Cu1i167.92 (14)
O3—Cu1—S1i102.16 (14)S1—O5—Cs1iii90.30 (19)
O1i—Cu1—S1i27.11 (11)Cs1—O5—Cs1iii89.95 (10)
O6—Cu1—S1i123.56 (14)Cs2iv—O5—Cs1iii110.72 (13)
O2—Cu1—S1i90.11 (13)Cu1i—O5—Cs1iii70.77 (8)
O8x—Cu1—S1i116.22 (17)S1—O5—Cs2xi88.7 (2)
S2—Cu1—S1i108.77 (4)Cs1—O5—Cs2xi83.55 (11)
O3—Cu1—S122.47 (12)Cs2iv—O5—Cs2xi108.25 (11)
O1i—Cu1—S1104.25 (12)Cu1i—O5—Cs2xi73.11 (9)
O6—Cu1—S179.49 (13)Cs1iii—O5—Cs2xi139.96 (12)
O2—Cu1—S1149.18 (12)S1—O5—Cu130.47 (14)
O8x—Cu1—S1105.47 (16)Cs1—O5—Cu1141.27 (14)
S2—Cu1—S1114.28 (5)Cs2iv—O5—Cu1110.31 (10)
S1i—Cu1—S1101.14 (4)Cu1i—O5—Cu159.67 (7)
O3—Cu1—O3i84.64 (16)Cs1iii—O5—Cu1114.12 (10)
O1i—Cu1—O3i49.42 (13)Cs2xi—O5—Cu158.32 (6)
O6—Cu1—O3i105.30 (15)S1—O5—Cs1vii48.19 (13)
O2—Cu1—O3i104.32 (15)Cs1—O5—Cs1vii138.42 (11)
O8x—Cu1—O3i136.68 (18)Cs2iv—O5—Cs1vii62.00 (6)
S2—Cu1—O3i106.98 (8)Cu1i—O5—Cs1vii106.93 (10)
S1i—Cu1—O3i28.02 (8)Cs1iii—O5—Cs1vii124.94 (11)
S1—Cu1—O3i76.69 (8)Cs2xi—O5—Cs1vii81.89 (7)
O3—Cu1—O5i126.11 (15)Cu1—O5—Cs1vii48.90 (4)
O1i—Cu1—O5i46.34 (13)S2—O6—Cu194.1 (2)
O6—Cu1—O5i105.86 (15)S2—O6—Cs1vii111.0 (2)
O2—Cu1—O5i65.12 (14)Cu1—O6—Cs1vii94.44 (16)
O8x—Cu1—O5i122.00 (19)S2—O6—Cs2121.9 (2)
S2—Cu1—O5i83.83 (8)Cu1—O6—Cs2143.17 (19)
S1i—Cu1—O5i25.87 (7)Cs1vii—O6—Cs280.61 (10)
S1—Cu1—O5i119.03 (8)S2—O6—Cs2ix92.3 (2)
O3i—Cu1—O5i42.77 (10)Cu1—O6—Cs2ix91.53 (15)
O3—Cu1—O144.59 (13)Cs1vii—O6—Cs2ix155.46 (14)
O1i—Cu1—O191.71 (14)Cs2—O6—Cs2ix80.38 (10)
O6—Cu1—O178.81 (14)S2—O6—Cu1viii56.58 (16)
O2—Cu1—O1134.44 (14)Cu1—O6—Cu1viii124.71 (17)
O8x—Cu1—O1129.75 (17)Cs1vii—O6—Cu1viii62.93 (8)
S2—Cu1—O1107.31 (8)Cs2—O6—Cu1viii85.55 (10)
S1i—Cu1—O179.53 (7)Cs2ix—O6—Cu1viii130.46 (11)
S1—Cu1—O126.68 (7)S2—O6—Cu1i121.8 (2)
O3i—Cu1—O152.49 (10)Cu1—O6—Cu1i50.06 (10)
O5i—Cu1—O193.27 (10)Cs1vii—O6—Cu1i115.30 (11)
O3—Cu1—O439.35 (15)Cs2—O6—Cu1i99.12 (10)
O1i—Cu1—O4127.73 (14)Cs2ix—O6—Cu1i53.25 (6)
O6—Cu1—O458.20 (15)Cu1viii—O6—Cu1i174.76 (11)
O2—Cu1—O4128.52 (14)S2—O6—Cs1xii42.61 (14)
O8x—Cu1—O4104.97 (18)Cu1—O6—Cs1xii134.82 (17)
S2—Cu1—O493.43 (8)Cs1vii—O6—Cs1xii111.01 (11)
S1i—Cu1—O4120.32 (8)Cs2—O6—Cs1xii79.51 (9)
S1—Cu1—O423.62 (7)Cs2ix—O6—Cs1xii80.48 (8)
O3i—Cu1—O493.06 (11)Cu1viii—O6—Cs1xii50.21 (5)
O5i—Cu1—O4130.75 (11)Cu1i—O6—Cs1xii132.79 (10)
O1—Cu1—O440.79 (10)S2—O6—Cs1i35.43 (15)
O3—Cu1—O7131.93 (15)Cu1—O6—Cs1i78.95 (13)
O1i—Cu1—O7114.41 (14)Cs1vii—O6—Cs1i143.37 (12)
O6—Cu1—O740.40 (16)Cs2—O6—Cs1i125.29 (12)
O2—Cu1—O740.57 (15)Cs2ix—O6—Cs1i61.17 (7)
O8x—Cu1—O7129.34 (17)Cu1viii—O6—Cs1i91.19 (8)
S2—Cu1—O720.12 (9)Cu1i—O6—Cs1i88.04 (8)
S1i—Cu1—O791.24 (9)Cs1xii—O6—Cs1i58.17 (5)
S1—Cu1—O7109.91 (10)S2—O6—Cs2x38.37 (15)
O3i—Cu1—O786.86 (11)Cu1—O6—Cs2x78.36 (13)
O5i—Cu1—O768.14 (11)Cs1vii—O6—Cs2x77.51 (9)
O1—Cu1—O794.96 (11)Cs2—O6—Cs2x134.43 (12)
O4—Cu1—O794.30 (12)Cs2ix—O6—Cs2x127.03 (11)
O3—Cu1—S2x91.71 (12)Cu1viii—O6—Cs2x48.89 (5)
O1i—Cu1—S2x93.98 (11)Cu1i—O6—Cs2x126.35 (9)
O6—Cu1—S2x112.21 (14)Cs1xii—O6—Cs2x72.00 (6)
O2—Cu1—S2x87.29 (13)Cs1i—O6—Cs2x65.86 (6)
O8x—Cu1—S2x8.02 (15)S2—O7—Cs1i112.6 (3)
S2—Cu1—S2x102.84 (3)S2—O7—Cs1xii115.0 (3)
S1i—Cu1—S2x119.38 (4)Cs1i—O7—Cs1xii101.49 (15)
S1—Cu1—S2x110.94 (4)S2—O7—Cs2ix110.6 (3)
O3i—Cu1—S2x142.46 (8)Cs1i—O7—Cs2ix90.93 (13)
O5i—Cu1—S2x121.11 (8)Cs1xii—O7—Cs2ix122.62 (15)
O1—Cu1—S2x136.28 (7)S2—O7—Cu137.94 (15)
O4—Cu1—S2x107.49 (8)Cs1i—O7—Cu197.68 (13)
O7—Cu1—S2x121.32 (9)Cs1xii—O7—Cu1152.25 (17)
O3—Cu1—O8127.75 (17)Cs2ix—O7—Cu176.56 (10)
O1i—Cu1—O8137.40 (16)S2—O7—Cu1viii52.91 (18)
O6—Cu1—O839.01 (16)Cs1i—O7—Cu1viii126.54 (16)
O2—Cu1—O838.63 (15)Cs1xii—O7—Cu1viii62.22 (9)
O8x—Cu1—O893.09 (9)Cs2ix—O7—Cu1viii141.91 (16)
S2—Cu1—O818.72 (10)Cu1—O7—Cu1viii90.22 (10)
S1i—Cu1—O8124.43 (10)S2—O7—Cs274.8 (2)
S1—Cu1—O8115.73 (10)Cs1i—O7—Cs2161.03 (16)
O3i—Cu1—O8125.70 (12)Cs1xii—O7—Cs290.09 (12)
O5i—Cu1—O898.63 (12)Cs2ix—O7—Cs270.13 (10)
O1—Cu1—O8117.62 (11)Cu1—O7—Cs277.43 (10)
O4—Cu1—O892.37 (12)Cu1viii—O7—Cs272.17 (9)
O7—Cu1—O838.84 (13)S2—O7—Cs2x44.59 (19)
S2x—Cu1—O885.38 (10)Cs1i—O7—Cs2x82.85 (12)
O3—Cu1—Cu1i54.78 (13)Cs1xii—O7—Cs2x91.08 (12)
O1i—Cu1—Cu1i60.56 (12)Cs2ix—O7—Cs2x146.27 (13)
O6—Cu1—Cu1i106.36 (13)Cu1—O7—Cs2x71.53 (8)
O2—Cu1—Cu1i133.55 (13)Cu1viii—O7—Cs2x49.95 (6)
O8x—Cu1—Cu1i123.73 (15)Cs2—O7—Cs2x112.19 (10)
S2—Cu1—Cu1i125.32 (4)S2—O8—Cu1viii159.6 (4)
S1i—Cu1—Cu1i51.76 (3)S2—O8—Cs2x111.2 (3)
S1—Cu1—Cu1i49.38 (3)Cu1viii—O8—Cs2x89.04 (15)
O3i—Cu1—Cu1i29.86 (8)S2—O8—Cu135.33 (19)
O5i—Cu1—Cu1i72.08 (7)Cu1viii—O8—Cu1145.2 (3)
O1—Cu1—Cu1i31.15 (6)Cs2x—O8—Cu194.91 (14)
O4—Cu1—Cu1i69.95 (7)S2—O8—Cs1xii92.3 (3)
O7—Cu1—Cu1i106.81 (9)Cu1viii—O8—Cs1xii80.11 (17)
S2x—Cu1—Cu1i131.73 (4)Cs2x—O8—Cs1xii116.09 (17)
O8—Cu1—Cu1i141.72 (10)Cu1—O8—Cs1xii127.39 (14)
O4—S1—O5112.8 (3)S2—O8—Cs1vii93.2 (3)
O4—S1—O3110.5 (3)Cu1viii—O8—Cs1vii80.00 (17)
O5—S1—O3107.0 (3)Cs2x—O8—Cs1vii101.79 (16)
O4—S1—O1110.2 (2)Cu1—O8—Cs1vii65.37 (10)
O5—S1—O1110.1 (2)Cs1xii—O8—Cs1vii136.52 (16)
O3—S1—O1106.0 (2)S2—O8—Cs269.0 (2)
O4—S1—Cu1i146.8 (2)Cu1viii—O8—Cs291.13 (16)
O5—S1—Cu1i90.63 (17)Cs2x—O8—Cs2161.89 (19)
O3—S1—Cu1i82.71 (18)Cu1—O8—Cs274.91 (9)
O1—S1—Cu1i37.01 (15)Cs1xii—O8—Cs281.74 (11)
O4—S1—Cu197.7 (2)Cs1vii—O8—Cs260.48 (9)
O5—S1—Cu1135.7 (2)S2—O8—Cs1i47.2 (2)
O3—S1—Cu129.46 (16)Cu1viii—O8—Cs1i141.9 (2)
O1—S1—Cu186.77 (17)Cs2x—O8—Cs1i84.71 (11)
Cu1i—S1—Cu178.86 (4)Cu1—O8—Cs1i72.82 (8)
O4—S1—Cs1iii96.4 (2)Cs1xii—O8—Cs1i69.34 (10)
O5—S1—Cs1iii67.29 (17)Cs1vii—O8—Cs1i138.04 (12)
O3—S1—Cs1iii152.01 (19)Cs2—O8—Cs1i105.87 (10)
O1—S1—Cs1iii55.40 (16)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x1, y+1, z; (iii) x, y+1, z+1; (iv) x+1/2, y+1/2, z+3/2; (v) x1, y, z; (vi) x, y1, z; (vii) x+1/2, y1/2, z+3/2; (viii) x+3/2, y1/2, z+3/2; (ix) x+1, y, z+1; (x) x+3/2, y+1/2, z+3/2; (xi) x, y+1, z; (xii) x+1, y1, z; (xiii) x+1, y, z.
(Cs2Co2SO43) top
Crystal data top
Co0.67Cs0.67O4SF(000) = 1232
Mr = 223.95Dx = 3.570 Mg m3
Orthorhombic, P212121Ag Kα radiation, λ = 0.56086 Å
a = 4.8810 (7) ÅCell parameters from 2141 reflections
b = 14.920 (2) Åθ = 1.4–25.2°
c = 17.164 (3) ŵ = 4.69 mm1
V = 1249.9 (3) Å3T = 296 K
Z = 12Prism
Data collection top
Bruker Apex 2 Duo
diffractometer
θmax = 25.2°, θmin = 1.4°
13460 measured reflectionsh = 77
4542 independent reflectionsk = 1422
2909 reflections with I > 2σ(I)l = 2525
Rint = 0.082
Refinement top
Refinement on F2 w = 1/[σ2(Fo2) + (0.0096P)2]
where P = (Fo2 + 2Fc2)/3
Least-squares matrix: full(Δ/σ)max = 0.001
R[F2 > 2σ(F2)] = 0.049Δρmax = 1.50 e Å3
wR(F2) = 0.074Δρmin = 1.32 e Å3
S = 0.99Extinction correction: SHELXL-2018/3 (Sheldrick 2018), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
4542 reflectionsExtinction coefficient: 0.00050 (14)
174 parametersAbsolute structure: Refined as an inversion twin.
0 restraintsAbsolute structure parameter: 0.48 (6)
Special details top

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. Refined as a 2-component inversion twin.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cs10.49961 (15)0.68795 (4)0.39255 (4)0.02140 (15)
Cs20.03805 (13)0.58046 (5)0.99713 (4)0.02584 (17)
Co11.0232 (3)0.50784 (8)0.70854 (7)0.0150 (3)
Co20.5763 (2)0.70941 (9)0.80355 (9)0.0171 (3)
S10.5209 (5)0.50062 (15)0.83588 (13)0.0140 (5)
S20.5226 (5)0.62783 (15)0.64153 (14)0.0144 (5)
S30.0328 (5)0.80987 (16)0.85985 (14)0.0147 (5)
O10.5261 (14)0.4504 (4)0.9081 (4)0.0211 (15)
O20.2338 (12)0.5063 (6)0.8086 (4)0.0253 (19)
O30.0900 (13)0.7830 (5)0.7841 (5)0.0245 (18)
O40.0063 (16)0.9076 (4)0.8698 (4)0.0219 (15)
O50.4063 (12)0.6906 (5)0.7006 (4)0.0242 (18)
O60.5173 (17)0.6706 (5)0.5661 (4)0.0310 (18)
O70.1099 (15)0.7650 (5)0.9226 (5)0.032 (2)
O80.8116 (12)0.6104 (5)0.6647 (5)0.026 (2)
O90.6910 (12)0.4589 (5)0.7758 (5)0.0208 (18)
O100.3252 (12)0.7879 (6)0.8595 (5)0.031 (2)
O110.3651 (12)0.5443 (5)0.6419 (5)0.0223 (18)
O120.6227 (14)0.5923 (5)0.8530 (5)0.028 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cs10.0235 (3)0.0192 (3)0.0215 (3)0.0014 (4)0.0006 (3)0.0019 (3)
Cs20.0296 (3)0.0259 (3)0.0220 (3)0.0025 (3)0.0048 (4)0.0011 (3)
Co10.0142 (6)0.0141 (6)0.0167 (6)0.0017 (6)0.0004 (7)0.0016 (5)
Co20.0147 (6)0.0150 (7)0.0215 (8)0.0006 (5)0.0005 (6)0.0014 (6)
S10.0111 (10)0.0143 (11)0.0166 (11)0.0018 (12)0.0012 (11)0.0002 (9)
S20.0127 (10)0.0136 (11)0.0167 (11)0.0006 (11)0.0011 (12)0.0007 (9)
S30.0136 (10)0.0127 (10)0.0177 (11)0.0028 (12)0.0005 (11)0.0012 (10)
O10.024 (3)0.023 (4)0.017 (4)0.003 (4)0.005 (4)0.013 (3)
O20.013 (3)0.042 (5)0.020 (4)0.000 (4)0.000 (3)0.001 (4)
O30.021 (4)0.030 (4)0.023 (4)0.009 (3)0.006 (3)0.007 (4)
O40.032 (3)0.010 (3)0.023 (4)0.001 (4)0.003 (4)0.005 (3)
O50.022 (3)0.022 (4)0.028 (4)0.010 (3)0.005 (3)0.015 (4)
O60.036 (4)0.043 (5)0.014 (3)0.006 (5)0.002 (4)0.012 (3)
O70.046 (5)0.021 (4)0.028 (5)0.001 (4)0.010 (4)0.011 (4)
O80.009 (3)0.021 (4)0.049 (6)0.000 (3)0.005 (3)0.001 (4)
O90.015 (3)0.021 (4)0.027 (5)0.001 (3)0.007 (3)0.006 (4)
O100.014 (3)0.043 (6)0.035 (5)0.010 (4)0.007 (3)0.015 (5)
O110.015 (3)0.020 (4)0.032 (5)0.004 (3)0.001 (3)0.008 (4)
O120.041 (4)0.011 (4)0.033 (5)0.004 (3)0.014 (4)0.003 (4)
Geometric parameters (Å, º) top
Cs1—O62.991 (7)Cs2—S3vi3.812 (3)
Cs1—O3i3.095 (8)Co1—O81.994 (7)
Cs1—O1ii3.114 (7)Co1—O2ix2.002 (7)
Cs1—O5i3.127 (7)Co1—O4x2.017 (6)
Cs1—O6iii3.241 (8)Co1—O11ix2.095 (7)
Cs1—O8iii3.295 (8)Co1—O92.120 (7)
Cs1—O1iv3.304 (7)Co2—O101.948 (7)
Cs1—O9ii3.331 (8)Co2—O121.956 (7)
Cs1—O6i3.368 (8)Co2—O51.973 (7)
Cs1—O2iv3.431 (8)Co2—O3ix1.992 (7)
Cs1—S2iii3.649 (3)S1—O11.448 (6)
Cs1—O5iii3.772 (7)S1—O91.463 (7)
Cs2—O73.121 (8)S1—O21.480 (7)
Cs2—O11v3.141 (8)S1—O121.484 (7)
Cs2—O7vi3.188 (8)S2—O61.444 (7)
Cs2—O12vii3.203 (7)S2—O111.464 (7)
Cs2—O4vi3.236 (7)S2—O81.488 (6)
Cs2—O10viii3.316 (8)S2—O51.493 (7)
Cs2—O13.431 (7)S3—O71.447 (8)
Cs2—O4viii3.462 (7)S3—O101.464 (6)
Cs2—O1vii3.514 (7)S3—O41.474 (6)
Cs2—O23.550 (8)S3—O31.486 (8)
Cs2—O123.781 (8)
O6—Cs1—O3i172.8 (2)O2ix—Co1—Cs1xi51.4 (2)
O6—Cs1—O1ii80.6 (2)O4x—Co1—Cs1xi89.09 (18)
O3i—Cs1—O1ii106.37 (17)O11ix—Co1—Cs1xi126.7 (2)
O6—Cs1—O5i122.7 (2)O9—Co1—Cs1xi49.2 (2)
O3i—Cs1—O5i60.51 (18)O10—Co2—O12113.3 (4)
O1ii—Cs1—O5i87.48 (19)O10—Co2—O5105.2 (3)
O6—Cs1—O6iii81.90 (19)O12—Co2—O5108.1 (3)
O3i—Cs1—O6iii91.21 (17)O10—Co2—O3ix105.4 (3)
O1ii—Cs1—O6iii162.42 (16)O12—Co2—O3ix118.1 (3)
O5i—Cs1—O6iii101.29 (19)O5—Co2—O3ix105.8 (3)
O6—Cs1—O8iii112.6 (2)O10—Co2—Cs1i118.8 (3)
O3i—Cs1—O8iii62.7 (2)O12—Co2—Cs1i127.7 (2)
O1ii—Cs1—O8iii146.93 (17)O5—Co2—Cs1i62.9 (2)
O5i—Cs1—O8iii59.69 (17)O3ix—Co2—Cs1i43.0 (2)
O6iii—Cs1—O8iii42.98 (17)O1—S1—O9111.9 (4)
O6—Cs1—O1iv83.57 (19)O1—S1—O2108.5 (4)
O3i—Cs1—O1iv93.25 (17)O9—S1—O2109.8 (5)
O1ii—Cs1—O1iv98.98 (18)O1—S1—O12107.5 (4)
O5i—Cs1—O1iv153.67 (17)O9—S1—O12110.0 (4)
O6iii—Cs1—O1iv79.93 (18)O2—S1—O12109.1 (5)
O8iii—Cs1—O1iv112.23 (15)O1—S1—Cs1xi52.1 (3)
O6—Cs1—O9ii121.9 (2)O9—S1—Cs1xi60.9 (3)
O3i—Cs1—O9ii64.31 (18)O2—S1—Cs1xi135.2 (4)
O1ii—Cs1—O9ii43.80 (16)O12—S1—Cs1xi115.2 (3)
O5i—Cs1—O9ii77.63 (17)O1—S1—Cs263.4 (3)
O6iii—Cs1—O9ii152.83 (17)O9—S1—Cs2172.8 (3)
O8iii—Cs1—O9ii123.19 (19)O2—S1—Cs268.1 (3)
O1iv—Cs1—O9ii89.41 (15)O12—S1—Cs277.1 (3)
O6—Cs1—O6i79.78 (18)Cs1xi—S1—Cs2115.23 (6)
O3i—Cs1—O6i103.01 (18)O1—S1—Cs1v55.0 (3)
O1ii—Cs1—O6i80.77 (18)O9—S1—Cs1v103.7 (3)
O5i—Cs1—O6i42.99 (17)O2—S1—Cs1v60.3 (3)
O6iii—Cs1—O6i95.20 (19)O12—S1—Cs1v146.1 (3)
O8iii—Cs1—O6i72.52 (17)Cs1xi—S1—Cs1v78.65 (5)
O1iv—Cs1—O6i163.16 (15)Cs2—S1—Cs1v69.15 (4)
O9ii—Cs1—O6i101.47 (17)O1—S1—Cs2ix62.8 (3)
O6—Cs1—O2iv110.76 (19)O9—S1—Cs2ix105.1 (3)
O3i—Cs1—O2iv70.11 (19)O2—S1—Cs2ix144.4 (3)
O1ii—Cs1—O2iv73.90 (16)O12—S1—Cs2ix50.7 (3)
O5i—Cs1—O2iv119.05 (18)Cs1xi—S1—Cs2ix69.35 (4)
O6iii—Cs1—O2iv113.64 (18)Cs2—S1—Cs2ix77.98 (5)
O8iii—Cs1—O2iv123.62 (18)Cs1v—S1—Cs2ix117.37 (6)
O1iv—Cs1—O2iv41.25 (15)O6—S2—O11111.8 (5)
O9ii—Cs1—O2iv48.89 (15)O6—S2—O8109.5 (5)
O6i—Cs1—O2iv150.11 (17)O11—S2—O8110.3 (4)
O6—Cs1—S2iii104.08 (16)O6—S2—O5109.0 (5)
O3i—Cs1—S2iii69.35 (13)O11—S2—O5109.3 (4)
O1ii—Cs1—S2iii170.96 (14)O8—S2—O5106.8 (4)
O5i—Cs1—S2iii83.49 (14)O6—S2—Cs1i62.3 (3)
O6iii—Cs1—S2iii23.24 (12)O11—S2—Cs1i167.6 (3)
O8iii—Cs1—S2iii24.06 (11)O8—S2—Cs1i64.5 (3)
O1iv—Cs1—S2iii89.32 (12)O5—S2—Cs1i83.0 (3)
O9ii—Cs1—S2iii133.49 (13)O6—S2—Cs1iii62.0 (3)
O6i—Cs1—S2iii92.32 (14)O11—S2—Cs1iii105.3 (3)
O2iv—Cs1—S2iii110.92 (12)O8—S2—Cs1iii143.6 (3)
O6—Cs1—O5iii119.1 (2)O5—S2—Cs1iii52.7 (3)
O3i—Cs1—O5iii53.77 (16)Cs1i—S2—Cs1iii81.90 (5)
O1ii—Cs1—O5iii157.79 (15)O6—S2—Cs2iv77.6 (3)
O5i—Cs1—O5iii89.57 (19)O11—S2—Cs2iv45.6 (3)
O6iii—Cs1—O5iii38.94 (16)O8—S2—Cs2iv95.7 (3)
O8iii—Cs1—O5iii38.85 (15)O5—S2—Cs2iv152.0 (3)
O1iv—Cs1—O5iii74.81 (15)Cs1i—S2—Cs2iv122.35 (7)
O9ii—Cs1—O5iii114.15 (16)Cs1iii—S2—Cs2iv114.75 (6)
O6i—Cs1—O5iii111.37 (16)O7—S3—O10111.7 (5)
O2iv—Cs1—O5iii88.45 (16)O7—S3—O4109.2 (4)
S2iii—Cs1—O5iii23.13 (11)O10—S3—O4107.9 (5)
O7—Cs2—O11v151.9 (2)O7—S3—O3109.4 (5)
O7—Cs2—O7vi70.34 (19)O10—S3—O3109.2 (4)
O11v—Cs2—O7vi90.3 (2)O4—S3—O3109.4 (4)
O7—Cs2—O12vii59.2 (2)O7—S3—Cs2viii54.1 (3)
O11v—Cs2—O12vii137.64 (18)O10—S3—Cs2viii135.7 (3)
O7vi—Cs2—O12vii129.42 (18)O4—S3—Cs2viii56.3 (3)
O7—Cs2—O4vi113.82 (18)O3—S3—Cs2viii115.0 (3)
O11v—Cs2—O4vi50.80 (16)O7—S3—Cs2vi91.7 (4)
O7vi—Cs2—O4vi43.50 (16)O10—S3—Cs2vi58.2 (3)
O12vii—Cs2—O4vi171.50 (18)O4—S3—Cs2vi64.0 (3)
O7—Cs2—O10viii73.1 (2)O3—S3—Cs2vi158.7 (3)
O11v—Cs2—O10viii79.1 (2)Cs2viii—S3—Cs2vi79.20 (5)
O7vi—Cs2—O10viii54.55 (18)O7—S3—Cs236.9 (3)
O12vii—Cs2—O10viii110.02 (19)O10—S3—Cs279.2 (4)
O4vi—Cs2—O10viii70.42 (17)O4—S3—Cs2138.6 (3)
O7—Cs2—O1118.49 (18)O3—S3—Cs2106.1 (3)
O11v—Cs2—O185.01 (16)Cs2viii—S3—Cs289.56 (5)
O7vi—Cs2—O1103.12 (19)Cs2vi—S3—Cs289.12 (5)
O12vii—Cs2—O197.26 (18)S1—O1—Cs1xi106.4 (3)
O4vi—Cs2—O181.67 (17)S1—O1—Cs1v103.9 (3)
O10viii—Cs2—O1152.02 (17)Cs1xi—O1—Cs1v98.98 (17)
O7—Cs2—O4viii92.94 (17)S1—O1—Cs294.4 (3)
O11v—Cs2—O4viii67.75 (16)Cs1xi—O1—Cs2158.3 (2)
O7vi—Cs2—O4viii94.70 (19)Cs1v—O1—Cs281.38 (15)
O12vii—Cs2—O4viii91.84 (19)S1—O1—Cs2ix95.7 (3)
O4vi—Cs2—O4viii93.51 (16)Cs1xi—O1—Cs2ix82.79 (16)
O10viii—Cs2—O4viii40.97 (16)Cs1v—O1—Cs2ix158.8 (2)
O1—Cs2—O4viii147.51 (14)Cs2—O1—Cs2ix89.30 (15)
O7—Cs2—O1vii98.31 (18)S1—O2—Co1vii139.3 (5)
O11v—Cs2—O1vii97.12 (16)S1—O2—Cs1v97.7 (4)
O7vi—Cs2—O1vii166.06 (17)Co1vii—O2—Cs1v101.5 (3)
O12vii—Cs2—O1vii40.91 (16)S1—O2—Cs289.1 (3)
O4vi—Cs2—O1vii147.12 (14)Co1vii—O2—Cs2129.8 (3)
O10viii—Cs2—O1vii115.28 (15)Cs1v—O2—Cs277.95 (15)
O1—Cs2—O1vii89.30 (15)S3—O3—Co2vii109.4 (4)
O4viii—Cs2—O1vii77.42 (16)S3—O3—Cs1iii139.7 (4)
O7—Cs2—O287.9 (2)Co2vii—O3—Cs1iii110.9 (3)
O11v—Cs2—O2119.73 (19)S3—O4—Co1xii131.5 (4)
O7vi—Cs2—O2118.29 (19)S3—O4—Cs2viii101.4 (3)
O12vii—Cs2—O258.91 (17)Co1xii—O4—Cs2viii112.3 (3)
O4vi—Cs2—O2118.04 (16)S3—O4—Cs2vi93.5 (3)
O10viii—Cs2—O2161.0 (2)Co1xii—O4—Cs2vi117.1 (3)
O1—Cs2—O239.74 (15)Cs2viii—O4—Cs2vi93.51 (16)
O4viii—Cs2—O2144.99 (16)S2—O5—Co2122.5 (4)
O1vii—Cs2—O267.85 (15)S2—O5—Cs1iii105.0 (4)
O7—Cs2—O1282.27 (18)Co2—O5—Cs1iii130.0 (3)
O11v—Cs2—O12115.58 (16)S2—O5—Cs1i73.8 (3)
O7vi—Cs2—O1280.91 (19)Co2—O5—Cs1i89.3 (2)
O12vii—Cs2—O1288.3 (2)Cs1iii—O5—Cs1i89.57 (19)
O4vi—Cs2—O1285.76 (17)S2—O6—Cs1158.8 (4)
O10viii—Cs2—O12133.99 (16)S2—O6—Cs1i94.5 (4)
O1—Cs2—O1237.90 (15)Cs1—O6—Cs1i100.5 (2)
O4viii—Cs2—O12174.36 (15)S2—O6—Cs1iii95.8 (4)
O1vii—Cs2—O12106.14 (15)Cs1—O6—Cs1iii97.7 (2)
O2—Cs2—O1238.29 (15)Cs1i—O6—Cs1iii95.20 (19)
O7—Cs2—S3vi91.81 (16)S3—O7—Cs2127.0 (4)
O11v—Cs2—S3vi69.49 (14)S3—O7—Cs2viii104.3 (4)
O7vi—Cs2—S3vi21.58 (14)Cs2—O7—Cs2viii125.9 (3)
O12vii—Cs2—S3vi150.99 (13)S2—O8—Co1136.6 (5)
O4vi—Cs2—S3vi22.26 (11)S2—O8—Cs1i91.4 (3)
O10viii—Cs2—S3vi57.75 (11)Co1—O8—Cs1i132.0 (3)
O1—Cs2—S3vi95.15 (13)S1—O9—Co1132.1 (5)
O4viii—Cs2—S3vi91.61 (12)S1—O9—Cs1xi96.5 (4)
O1vii—Cs2—S3vi165.38 (11)Co1—O9—Cs1xi102.0 (2)
O2—Cs2—S3vi123.37 (11)S3—O10—Co2138.6 (5)
O12—Cs2—S3vi85.59 (12)S3—O10—Cs2vi99.8 (4)
O8—Co1—O2ix126.8 (4)Co2—O10—Cs2vi121.6 (3)
O8—Co1—O4x106.3 (3)S2—O11—Co1vii129.9 (5)
O2ix—Co1—O4x126.9 (3)S2—O11—Cs2iv114.9 (4)
O8—Co1—O11ix90.4 (3)Co1vii—O11—Cs2iv113.4 (3)
O2ix—Co1—O11ix93.6 (3)S1—O12—Co2134.3 (5)
O4x—Co1—O11ix83.4 (3)S1—O12—Cs2ix108.3 (4)
O8—Co1—O994.2 (3)Co2—O12—Cs2ix117.2 (3)
O2ix—Co1—O985.5 (3)S1—O12—Cs280.4 (3)
O4x—Co1—O993.0 (3)Co2—O12—Cs2103.8 (3)
O11ix—Co1—O9174.8 (3)Cs2ix—O12—Cs288.3 (2)
O8—Co1—Cs1xi141.7 (2)
Symmetry codes: (i) x+1/2, y+3/2, z+1; (ii) x+3/2, y+1, z1/2; (iii) x1/2, y+3/2, z+1; (iv) x+1/2, y+1, z1/2; (v) x+1/2, y+1, z+1/2; (vi) x+1/2, y+3/2, z+2; (vii) x1, y, z; (viii) x1/2, y+3/2, z+2; (ix) x+1, y, z; (x) x+1, y1/2, z+3/2; (xi) x+3/2, y+1, z+1/2; (xii) x+1, y+1/2, z+3/2.
 

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