Dicaesium hexa­chloro­tantalate(IV), Cs2TaCl6

Yun, H.; Jang, G.-J.

doi:10.1107/S1600536806054754

Dicaesium hexachlorotantalate(IV), Cs₂TaCl₆

Dicaesium hexachlorotantalate(IV), Cs₂TaCl₆, is a new member of the K₂PtCl₆ structure type. The structure consists of a face-centered cubic (fcc) [TaCl₆]^2- anion lattice with Cs⁺ cations occupying the tetrahedral holes. The Ta⁴⁺ ion is octahedrally coordinated by Cl^- ions and the Cs⁺ ion is surrounded by Cl^- ions in a cubooctahedral fashion. The site symmetries of the Cs, Ta, and Cl atoms are $\overline{4}$ 3m, m $\overline{3}$ m, and 4m.m respectively.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806054754/wm2079sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806054754/wm2079Isup2.hkl Contains datablock I

checkCIF report

Key indicators

Single-crystal X-ray study
T = 200 K
Mean (a-Cl) = 0.003 Å
R factor = 0.028
wR factor = 0.056
Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _reflns_number_total                 89
           Count of symmetry unique reflns            0
           Completeness (_total/calc)      Infinity    %
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured        89
           Fraction of Friedel pairs measured Infinity
           Are heavy atom types Z>Si present        yes

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

Data collection: RAPID-AUTO (Rigaku, 2005); cell refinement: RAPID-AUTO; data reduction: RAPID-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: locally modified version of ORTEP (Johnson, 1965); software used to prepare material for publication: WinGX (Farrugia, 1999).

Dicaesium hexachlorotantalate(IV) top

Crystal data top

Cs₂TaCl₆	D_x = 4.043 Mg m⁻³
M_r = 659.47	Mo Kα radiation, λ = 0.71073 Å
Cubic, Fm3m	Cell parameters from 1243 reflections
Hall symbol: -F 4 2 3	θ = 3.0–27.5°
a = 10.271 (4) Å	µ = 18.18 mm⁻¹
V = 1083.4 (7) Å³	T = 200 K
Z = 4	Block, black
F(000) = 1140	0.30 × 0.25 × 0.20 mm

Data collection top

Rigaku R-AXIS RAPID CCD diffractometer	85 reflections with I > 2σ(I)
ω scans	R_int = 0.049
Absorption correction: numerical (NUMABS; Higashi, 2000)	θ_max = 27.5°, θ_min = 3.0°
T_min = 0.008, T_max = 0.025	h = −12→13
2146 measured reflections	k = −13→12
89 independent reflections	l = −13→12

Refinement top

Refinement on F²	0 restraints
Least-squares matrix: full	w = 1/[σ²(F_o²) + (0.0012P)² + 79.0954P] where P = (F_o² + 2F_c²)/3
R[F² > 2σ(F²)] = 0.028	(Δ/σ)_max < 0.001
wR(F²) = 0.056	Δρ_max = 1.58 e Å⁻³
S = 1.18	Δρ_min = −1.44 e Å⁻³
89 reflections	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
7 parameters	Extinction coefficient: 0.0032 (3)

Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Cs	0.25	0.25	0.25	0.0206 (6)
Ta	0	0	0	0.0483 (9)
Cl	0.2331 (3)	0	0	0.0188 (8)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cs	0.0206 (6)	0.0206 (6)	0.0206 (6)	0	0	0
Ta	0.0483 (9)	0.0483 (9)	0.0483 (9)	0	0	0
Cl	0.018 (2)	0.0193 (10)	0.0193 (10)	0	0	0

Geometric parameters (Å, º) top

Cs—Clⁱ	3.6354 (14)	Ta—Clⁱⁱ	2.394 (4)
Cs—Clⁱⁱ	3.6354 (14)	Ta—Cl	2.394 (4)
Cs—Cl	3.6354 (14)	Ta—Cl^xii	2.394 (4)
Cs—Clⁱⁱⁱ	3.6354 (14)	Ta—Cl^xiii	2.394 (4)
Cs—Cl^iv	3.6354 (14)	Ta—Cl^xiv	2.394 (4)
Cs—Cl^v	3.6354 (14)	Ta—Cs^xiv	4.4473 (17)
Cs—Cl^vi	3.6354 (14)	Ta—Cs^xv	4.4473 (17)
Cs—Cl^vii	3.6354 (14)	Ta—Cs^x	4.4473 (17)
Cs—Cl^viii	3.6354 (14)	Ta—Cs^xi	4.4473 (17)
Cs—Cl^ix	3.6354 (14)	Ta—Cs^xvi	4.4473 (17)
Cs—Cl^x	3.6354 (14)	Cl—Cs^xvi	3.6354 (14)
Cs—Cl^xi	3.6354 (14)	Cl—Cs^x	3.6354 (14)
Ta—Clⁱ	2.394 (4)	Cl—Cs^xi	3.6354 (14)

Clⁱ—Cs—Clⁱⁱ	55.51 (9)	Cl—Ta—Cl^xii	90
Clⁱ—Cs—Cl	55.51 (9)	Clⁱ—Ta—Cl^xiii	90
Clⁱⁱ—Cs—Cl	55.51 (9)	Clⁱⁱ—Ta—Cl^xiii	180
Clⁱ—Cs—Clⁱⁱⁱ	174.54 (11)	Cl—Ta—Cl^xiii	90
Clⁱⁱ—Cs—Clⁱⁱⁱ	119.925 (3)	Cl^xii—Ta—Cl^xiii	90
Cl—Cs—Clⁱⁱⁱ	119.925 (3)	Clⁱ—Ta—Cl^xiv	90
Clⁱ—Cs—Cl^iv	119.925 (3)	Clⁱⁱ—Ta—Cl^xiv	90
Clⁱⁱ—Cs—Cl^iv	174.54 (11)	Cl—Ta—Cl^xiv	180
Cl—Cs—Cl^iv	119.925 (3)	Cl^xii—Ta—Cl^xiv	90
Clⁱⁱⁱ—Cs—Cl^iv	64.44 (9)	Cl^xiii—Ta—Cl^xiv	90
Clⁱ—Cs—Cl^v	119.925 (3)	Clⁱ—Ta—Cs	54.7
Clⁱⁱ—Cs—Cl^v	119.925 (3)	Clⁱⁱ—Ta—Cs	54.7
Cl—Cs—Cl^v	174.54 (11)	Cl—Ta—Cs	54.7
Clⁱⁱⁱ—Cs—Cl^v	64.44 (9)	Cl^xii—Ta—Cs	125.3
Cl^iv—Cs—Cl^v	64.44 (9)	Cl^xiii—Ta—Cs	125.3
Clⁱ—Cs—Cl^vi	90.130 (5)	Cl^xiv—Ta—Cs	125.3
Clⁱⁱ—Cs—Cl^vi	119.925 (3)	Clⁱ—Ta—Cs^xiv	125.3
Cl—Cs—Cl^vi	64.44 (9)	Clⁱⁱ—Ta—Cs^xiv	125.3
Clⁱⁱⁱ—Cs—Cl^vi	90.130 (6)	Cl—Ta—Cs^xiv	125.3
Cl^iv—Cs—Cl^vi	55.51 (9)	Cl^xii—Ta—Cs^xiv	54.7
Cl^v—Cs—Cl^vi	119.925 (3)	Cl^xiii—Ta—Cs^xiv	54.7
Clⁱ—Cs—Cl^vii	90.130 (5)	Cl^xiv—Ta—Cs^xiv	54.7
Clⁱⁱ—Cs—Cl^vii	64.44 (9)	Cs—Ta—Cs^xiv	180
Cl—Cs—Cl^vii	119.925 (3)	Clⁱ—Ta—Cs^xv	54.7
Clⁱⁱⁱ—Cs—Cl^vii	90.130 (5)	Clⁱⁱ—Ta—Cs^xv	54.7
Cl^iv—Cs—Cl^vii	119.925 (3)	Cl—Ta—Cs^xv	125.3
Cl^v—Cs—Cl^vii	55.51 (9)	Cl^xii—Ta—Cs^xv	125.3
Cl^vi—Cs—Cl^vii	174.54 (11)	Cl^xiii—Ta—Cs^xv	125.3
Clⁱ—Cs—Cl^viii	119.925 (3)	Cl^xiv—Ta—Cs^xv	54.7
Clⁱⁱ—Cs—Cl^viii	90.130 (5)	Cs—Ta—Cs^xv	70.5
Cl—Cs—Cl^viii	64.44 (9)	Cs^xiv—Ta—Cs^xv	109.5
Clⁱⁱⁱ—Cs—Cl^viii	55.51 (9)	Clⁱ—Ta—Cs^x	125.3
Cl^iv—Cs—Cl^viii	90.130 (6)	Clⁱⁱ—Ta—Cs^x	54.7
Cl^v—Cs—Cl^viii	119.925 (3)	Cl—Ta—Cs^x	54.7
Cl^vi—Cs—Cl^viii	64.44 (9)	Cl^xii—Ta—Cs^x	54.7
Cl^vii—Cs—Cl^viii	119.925 (3)	Cl^xiii—Ta—Cs^x	125.3
Clⁱ—Cs—Cl^ix	64.44 (9)	Cl^xiv—Ta—Cs^x	125.3
Clⁱⁱ—Cs—Cl^ix	90.130 (6)	Cs—Ta—Cs^x	70.5
Cl—Cs—Cl^ix	119.925 (3)	Cs^xiv—Ta—Cs^x	109.5
Clⁱⁱⁱ—Cs—Cl^ix	119.925 (3)	Cs^xv—Ta—Cs^x	109.5
Cl^iv—Cs—Cl^ix	90.130 (5)	Clⁱ—Ta—Cs^xi	54.7
Cl^v—Cs—Cl^ix	55.51 (9)	Clⁱⁱ—Ta—Cs^xi	125.3
Cl^vi—Cs—Cl^ix	119.925 (3)	Cl—Ta—Cs^xi	54.7
Cl^vii—Cs—Cl^ix	55.51 (9)	Cl^xii—Ta—Cs^xi	125.3
Cl^viii—Cs—Cl^ix	174.54 (11)	Cl^xiii—Ta—Cs^xi	54.7
Clⁱ—Cs—Cl^x	119.925 (3)	Cl^xiv—Ta—Cs^xi	125.3
Clⁱⁱ—Cs—Cl^x	64.44 (9)	Cs—Ta—Cs^xi	70.5
Cl—Cs—Cl^x	90.130 (5)	Cs^xiv—Ta—Cs^xi	109.5
Clⁱⁱⁱ—Cs—Cl^x	55.51 (9)	Cs^xv—Ta—Cs^xi	109.5
Cl^iv—Cs—Cl^x	119.925 (3)	Cs^x—Ta—Cs^xi	109.5
Cl^v—Cs—Cl^x	90.130 (5)	Clⁱ—Ta—Cs^xvi	125.3
Cl^vi—Cs—Cl^x	119.925 (3)	Clⁱⁱ—Ta—Cs^xvi	125.3
Cl^vii—Cs—Cl^x	64.44 (9)	Cl—Ta—Cs^xvi	54.7
Cl^viii—Cs—Cl^x	55.51 (9)	Cl^xii—Ta—Cs^xvi	54.7
Cl^ix—Cs—Cl^x	119.925 (3)	Cl^xiii—Ta—Cs^xvi	54.7
Clⁱ—Cs—Cl^xi	64.44 (9)	Cl^xiv—Ta—Cs^xvi	125.3
Clⁱⁱ—Cs—Cl^xi	119.925 (3)	Cs—Ta—Cs^xvi	109.5
Cl—Cs—Cl^xi	90.130 (5)	Cs^xiv—Ta—Cs^xvi	70.5
Clⁱⁱⁱ—Cs—Cl^xi	119.925 (3)	Cs^xv—Ta—Cs^xvi	180
Cl^iv—Cs—Cl^xi	55.51 (9)	Cs^x—Ta—Cs^xvi	70.5
Cl^v—Cs—Cl^xi	90.130 (5)	Cs^xi—Ta—Cs^xvi	70.5
Cl^vi—Cs—Cl^xi	55.51 (9)	Ta—Cl—Cs	92.73 (6)
Cl^vii—Cs—Cl^xi	119.925 (3)	Ta—Cl—Cs^xvi	92.73 (6)
Cl^viii—Cs—Cl^xi	119.925 (3)	Cs—Cl—Cs^xvi	174.54 (11)
Cl^ix—Cs—Cl^xi	64.44 (9)	Ta—Cl—Cs^x	92.73 (6)
Cl^x—Cs—Cl^xi	174.54 (11)	Cs—Cl—Cs^x	89.870 (5)
Clⁱ—Ta—Clⁱⁱ	90	Cs^xvi—Cl—Cs^x	89.870 (5)
Clⁱ—Ta—Cl	90	Ta—Cl—Cs^xi	92.73 (6)
Clⁱⁱ—Ta—Cl	90	Cs—Cl—Cs^xi	89.870 (5)
Clⁱ—Ta—Cl^xii	180	Cs^xvi—Cl—Cs^xi	89.870 (5)
Clⁱⁱ—Ta—Cl^xii	90	Cs^x—Cl—Cs^xi	174.54 (11)

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

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