Cs₂(SO₄)_0.57(SeO₄)_0.43·Te(OH)₆, an adduct between dicaesium sulfate selenate and telluric acid

The title compound, dicaesium sulfate selenate-telluric acid adduct, Cs₂(SO₄)_0.57(SeO₄)_0.43·Te(OH)₆, is a solid solution in the series Cs₂(SO₄)·Te(OH)₆/Cs₂(SeO₄)·Te(OH)₆. It crystallizes in the same structure as the end member Cs₂(SeO₄)·Te(OH)₆ in space group P2₁/c, whereas the corresponding sulfate adopts another structure type and crystallizes in space group R3. The structure contains planes of statistically distributed SO₄/SeO₄ tetra­hedra alternating with planes of Te(OH)₆ octa­hedra, and with Cs⁺ cations situated between the planes. Both Te atoms lie on centres of symmetry.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](Te-O) = 0.009 Å
• H-atom completeness 1%
• R factor = 0.037
• wR factor = 0.035
• Data-to-parameter ratio = 10.7

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O1     ..  O8      ..       2.59 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  O7      ..       2.72 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O3     ..  O7      ..       2.78 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O4     ..  O10     ..       2.77 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O5     ..  O10     ..       2.79 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O6     ..  O9      ..       2.62 Ang.

Alert level C
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.92
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT301_ALERT_3_C Main Residue  Disorder .........................       5.00 Perc.

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:H6 Cs2 O10 S0.57 Se0.43 Te1
            Atom count from the _atom_site data:  Cs2 O10 S0.566 Se0.434 Te1
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  Cs2 H6 O10 S0.57 Se0.43 Te1
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           Cs         8.00      8.00    0.00
           H         24.00      0.00   24.00
           O         40.00     40.00    0.00
           S          2.28      2.26    0.02
           Se         1.72      1.74   -0.02
           Te         4.00      4.00    0.00

   0 ALERT level A = In general: serious problem
   6 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: COLLECT (Nonius, 2001); cell refinement: DENZO (Otwinowski & Minor, 1997); data reduction: DENZO; program(s) used to solve structure: SHELXS86 (Sheldrick, 1985); program(s) used to refine structure: CRYSTALS (Betteridge et al., 2003); molecular graphics: DIAMOND (Brandenburg & Berndt, 1999); software used to prepare material for publication: CRYSTALS.

Dicesium sulfate-selenate tellurate

Crystal data

Cs2(SO4)0.57(SeO4)0.43·Te(OH)6	F(000) = 1063.2
Mr = 611.68	Dx = 3.765 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 986 reflections
a = 12.2646 (4) Å	θ = 1.8–25.8°
b = 7.3926 (4) Å	µ = 11.12 mm^−1
c = 12.6354 (6) Å	T = 298 K
β = 111.095 (3)°	Prism, colourless
V = 1068.84 (9) Å^3	0.10 × 0.05 × 0.05 mm
Z = 4

Data collection

Nonius KappaCCD diffractometer	1216 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.042
φ scans	θmax = 25.8°, θmin = 1.8°
Absorption correction: empirical (using intensity measurements) MULABS in PLATON (Spek, 2003)	h = −14→14
Tmin = 0.541, Tmax = 0.573	k = −8→0
2044 measured reflections	l = 0→14
1881 independent reflections

Refinement

Refinement on F	Primary atom site location: heavy-atom method
Least-squares matrix: full	H-atom parameters not refined
R[F^2 > 2σ(F^2)] = 0.037	Weighting scheme: Chebychev polynomial (Watkin, 1994; Prince, 1982) w = 1/[2.38T0(x)-2.95T1(x) + 2.50T2-1.02T3 + 0.340Tn-1(x)], where x = F /Fmax; robust weighting (Prince, 1982): W = w[1-(δF/6σF)^2]^2
wR(F^2) = 0.035	(Δ/σ)max = 0.000204
S = 0.94	Δρmax = 2.43 e Å^−3
1216 reflections	Δρmin = −2.54 e Å^−3
114 parameters	Extinction correction: Larson (1970)
1 restraint	Extinction coefficient: 17.2 (14)

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Te1	0.0000	0.0000	0.5000	0.0126
Te2	0.5000	0.5000	0.5000	0.0125
Cs1	0.86573 (7)	0.03842 (10)	0.10885 (7)	0.0157
Cs2	0.63706 (7)	0.99099 (11)	0.35694 (6)	0.0147
S1	0.24815 (10)	−0.00046 (10)	0.24890 (10)	0.0182	0.566 (7)
Se1	0.24815 (10)	−0.00046 (10)	0.24890 (10)	0.0182	0.434 (7)
O1	−0.0176 (8)	0.2415 (11)	0.4370 (7)	0.0224
O2	−0.1109 (8)	−0.0746 (11)	0.3562 (7)	0.0198
O3	0.1211 (7)	−0.0524 (12)	0.4446 (7)	0.0218
O4	0.4726 (8)	0.6954 (10)	0.3913 (7)	0.0173
O5	0.3627 (8)	0.3851 (11)	0.3997 (7)	0.0177
O6	0.5857 (8)	0.3786 (11)	0.4197 (7)	0.0169
O7	0.1425 (8)	0.1012 (11)	0.2521 (7)	0.0222
O8	0.2189 (9)	−0.1993 (11)	0.2202 (8)	0.0203
O9	0.2838 (8)	0.0861 (11)	0.1537 (8)	0.0240
O10	0.3449 (8)	0.0117 (12)	0.3679 (7)	0.0236

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Te1	0.01131 (16)	0.01085 (16)	0.01222 (16)	0.00000 (16)	0.00004 (16)	0.00000 (16)
Te2	0.01232 (16)	0.01082 (16)	0.01294 (16)	0.00030 (16)	0.00275 (16)	0.00025 (16)
Cs1	0.0132 (4)	0.0164 (3)	0.0178 (3)	0.0005 (3)	0.0058 (3)	0.0013 (3)
Cs2	0.0129 (4)	0.0147 (3)	0.0162 (3)	−0.0007 (3)	0.0049 (3)	0.0002 (3)
S1	0.01767 (10)	0.01767 (10)	0.01767 (10)	−0.00276 (10)	0.00445 (10)	−0.00276 (10)
Se1	0.01767 (10)	0.01767 (10)	0.01767 (10)	−0.00276 (10)	0.00445 (10)	−0.00276 (10)
O1	0.023 (6)	0.017 (4)	0.026 (5)	0.002 (4)	0.008 (4)	0.004 (3)
O2	0.014 (5)	0.017 (4)	0.024 (5)	0.001 (3)	0.002 (4)	0.000 (3)
O3	0.013 (5)	0.023 (4)	0.032 (5)	0.001 (4)	0.011 (4)	0.003 (4)
O4	0.017 (5)	0.017 (4)	0.018 (4)	−0.004 (3)	0.006 (4)	−0.001 (3)
O5	0.014 (5)	0.021 (4)	0.016 (4)	−0.005 (3)	0.004 (4)	−0.001 (3)
O6	0.018 (5)	0.018 (4)	0.017 (4)	0.002 (3)	0.009 (4)	0.000 (3)
O7	0.025 (6)	0.015 (4)	0.026 (5)	0.001 (3)	0.008 (4)	0.008 (3)
O8	0.017 (5)	0.015 (4)	0.028 (5)	0.000 (4)	0.007 (4)	0.001 (3)
O9	0.018 (5)	0.021 (4)	0.031 (5)	0.003 (4)	0.007 (4)	0.000 (4)
O10	0.026 (5)	0.019 (4)	0.022 (4)	0.002 (4)	0.004 (4)	0.005 (4)

Geometric parameters (Å, º)

Te1—O1^i	1.935 (8)	Cs1—O1^iii	3.065 (9)
Te1—O2^i	1.917 (8)	Cs1—O3^iv	3.116 (9)
Te1—O3^i	1.896 (8)	Cs1—O2^v	3.147 (9)
Te1—O1	1.935 (8)	Cs1—O7^v	3.255 (9)
Te1—O2	1.917 (8)	Cs1—O9^vi	3.292 (9)
Te1—O3	1.896 (8)	Cs1—O8^iv	3.334 (9)
Te2—O4^ii	1.937 (8)	Cs1—O1^vii	3.413 (9)
Te2—O6^ii	1.925 (8)	Cs1—O6^viii	3.460 (9)
Te2—O5^ii	1.905 (8)	Cs1—O7^iii	3.698 (8)
Te2—O4	1.937 (8)	Cs2—O6^ix	3.098 (8)
Te2—O5	1.905 (8)	Cs2—O4	3.109 (8)
Te2—O6	1.925 (8)	Cs2—O2^x	3.133 (9)
S1—O7	1.511 (9)	Cs2—O3^ii	3.153 (9)
S1—O8	1.526 (8)	Cs2—O9^iv	3.165 (9)
S1—O9	1.558 (9)	Cs2—O8^xi	3.248 (9)
S1—O10	1.546 (8)	Cs2—O4^iv	3.301 (8)
Se1—O7	1.511 (9)	Cs2—O5^iv	3.337 (8)
Se1—O8	1.526 (8)	Cs2—O10^ii	3.404 (8)
Se1—O9	1.558 (9)	Cs2—O10^ix	3.639 (10)
Se1—O10	1.546 (8)	Cs2—O6^iv	3.675 (9)
Cs1—O5^iii	2.988 (9)
O1^i—Te1—O2^i	86.5 (4)	O4^ii—Te2—O5	91.5 (3)
O1^i—Te1—O3^i	91.3 (4)	O6^ii—Te2—O5	92.2 (4)
O2^i—Te1—O3^i	88.5 (4)	O5^ii—Te2—O5	179.994
O1^i—Te1—O1	179.994	O4—Te2—O5	88.5 (3)
O2^i—Te1—O1	93.5 (4)	O4^ii—Te2—O6	92.1 (4)
O3^i—Te1—O1	88.7 (4)	O6^ii—Te2—O6	179.994
O1^i—Te1—O2	93.5 (4)	O5^ii—Te2—O6	92.2 (4)
O2^i—Te1—O2	179.994	O4—Te2—O6	87.9 (4)
O3^i—Te1—O2	91.5 (4)	O5—Te2—O6	87.8 (4)
O1—Te1—O2	86.5 (4)	O7—S1—O8	110.8 (5)
O1^i—Te1—O3	88.7 (4)	O7—S1—O9	107.3 (4)
O2^i—Te1—O3	91.5 (4)	O8—S1—O9	108.6 (5)
O3^i—Te1—O3	179.994	O7—S1—O10	108.1 (5)
O1—Te1—O3	91.3 (4)	O8—S1—O10	108.6 (5)
O2—Te1—O3	88.5 (4)	O9—S1—O10	113.4 (5)
O4^ii—Te2—O6^ii	87.9 (4)	O7—Se1—O8	110.8 (5)
O4^ii—Te2—O5^ii	88.5 (3)	O7—Se1—O9	107.3 (4)
O6^ii—Te2—O5^ii	87.8 (4)	O8—Se1—O9	108.6 (5)
O4^ii—Te2—O4	179.994	O7—Se1—O10	108.1 (5)
O6^ii—Te2—O4	92.1 (4)	O8—Se1—O10	108.6 (5)
O5^ii—Te2—O4	91.5 (3)	O9—Se1—O10	113.4 (5)

Symmetry codes: (i) −x, −y, −z+1; (ii) −x+1, −y+1, −z+1; (iii) −x+1, y−1/2, −z+1/2; (iv) −x+1, y+1/2, −z+1/2; (v) x+1, y, z; (vi) −x+1, −y, −z; (vii) x+1, −y+1/2, z−1/2; (viii) x, −y+1/2, z−1/2; (ix) x, y+1, z; (x) x+1, y+1, z; (xi) −x+1, y+3/2, −z+1/2.