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The ternary compound thallium bis­muth disulfide crystallizes in the space group R\overline{3}m and is isotypic with the structures of most of the ABQ2 chalcogenides (A = monovalent atom, B = trivalent atom and Q = chalcogen), which are members of the α-NaFeO2 structure type. In the title compound, the Tl and Bi atoms are situated on positions with \overline{3}m symmetry, whereas the S atom sites exhibit 3m symmetry. The metal atoms occupy octa­hedral voids in distinct planes perpendicular to the c axis. The environment around Tl is more distorted than the polyhedron around Bi.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806023646/wm2019sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806023646/wm2019Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](i-S)= 0.005 Å
  • R factor = 0.049
  • wR factor = 0.130
  • Data-to-parameter ratio = 14.1

checkCIF/PLATON results

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Computing details top

Data collection: IPDS (Stoe & Cie, 1998); cell refinement: IPDS; data reduction: IPDS; program(s) used to solve structure: coordinates taken from an isotypic compound (Voroshilov et al., 1972); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXL97.

thallium bismuth disulfide top
Crystal data top
TlBiS2Dx = 7.455 Mg m3
Mr = 477.47Mo Kα radiation, λ = 0.71073 Å
Trigonal, R3mCell parameters from 781 reflections
Hall symbol: -R 3 2"θ = 2.8–28.0°
a = 4.1041 (5) ŵ = 79.89 mm1
c = 21.872 (4) ÅT = 295 K
V = 319.05 (8) Å3Irregular, black
Z = 30.12 × 0.10 × 0.08 mm
F(000) = 588
Data collection top
Stoe IPDS
diffractometer
127 independent reflections
Radiation source: fine-focus sealed tube108 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.097
ω scansθmax = 28.0°, θmin = 2.8°
Absorption correction: numerical
[X-SHAPE (Stoe & Cie, 1998) and X-RED (Stoe & Cie, 1998)]
h = 55
Tmin = 0.003, Tmax = 0.019k = 55
706 measured reflectionsl = 2824
Refinement top
Refinement on F2Primary atom site location: isomorph
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0911P)2]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.049(Δ/σ)max < 0.001
wR(F2) = 0.130Δρmax = 3.15 e Å3
S = 1.09Δρmin = 5.55 e Å3
127 reflectionsExtinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
9 parametersExtinction coefficient: 0.008 (2)
0 restraints
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.

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 > σ(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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Tl0.00000.00000.50000.0323 (11)
Bi0.00000.00000.00000.0241 (11)
S10.00000.00000.2624 (4)0.0265 (19)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Tl0.0345 (12)0.0345 (12)0.0281 (13)0.0172 (6)0.0000.000
Bi0.0248 (12)0.0248 (12)0.0225 (13)0.0124 (6)0.0000.000
S10.030 (3)0.030 (3)0.020 (3)0.0149 (13)0.0000.000
Geometric parameters (Å, º) top
Tl—S1i3.162 (6)Bi—S1x2.832 (5)
Tl—S1ii3.162 (6)Bi—S1xi2.832 (5)
Tl—S1iii3.162 (6)Bi—S1xii2.832 (5)
Tl—S1iv3.162 (6)S1—Biii2.832 (5)
Tl—S1v3.162 (6)S1—Biiv2.832 (5)
Tl—S1vi3.162 (6)S1—Biv2.832 (5)
Bi—S1vii2.832 (5)S1—Tlviii3.162 (6)
Bi—S1viii2.832 (5)S1—Tlx3.162 (6)
Bi—S1ix2.832 (5)S1—Tlxi3.162 (6)
S1i—Tl—S1ii180.000 (1)S1ix—Bi—S1xi87.1 (2)
S1i—Tl—S1iii80.92 (18)S1x—Bi—S1xi92.9 (2)
S1ii—Tl—S1iii99.08 (18)S1vii—Bi—S1xii92.9 (2)
S1i—Tl—S1iv99.08 (18)S1viii—Bi—S1xii87.1 (2)
S1ii—Tl—S1iv80.92 (18)S1ix—Bi—S1xii92.9 (2)
S1iii—Tl—S1iv180.0S1x—Bi—S1xii87.1 (2)
S1i—Tl—S1v99.08 (18)S1xi—Bi—S1xii180.0 (3)
S1ii—Tl—S1v80.92 (18)Biii—S1—Biiv92.9 (2)
S1iii—Tl—S1v99.08 (18)Biii—S1—Biv92.9 (2)
S1iv—Tl—S1v80.92 (18)Biiv—S1—Biv92.9 (2)
S1i—Tl—S1vi80.92 (18)Biii—S1—Tlviii171.7 (3)
S1ii—Tl—S1vi99.08 (18)Biiv—S1—Tlviii92.82 (3)
S1iii—Tl—S1vi80.92 (18)Biv—S1—Tlviii92.83 (3)
S1iv—Tl—S1vi99.08 (18)Biii—S1—Tlx92.82 (3)
S1v—Tl—S1vi180.0 (2)Biiv—S1—Tlx171.7 (3)
S1vii—Bi—S1viii180.0 (3)Biv—S1—Tlx92.83 (3)
S1vii—Bi—S1ix92.9 (2)Tlviii—S1—Tlx80.92 (18)
S1viii—Bi—S1ix87.1 (2)Biii—S1—Tlxi92.83 (3)
S1vii—Bi—S1x87.1 (2)Biiv—S1—Tlxi92.83 (3)
S1viii—Bi—S1x92.9 (2)Biv—S1—Tlxi171.7 (3)
S1ix—Bi—S1x180.0 (3)Tlviii—S1—Tlxi80.92 (18)
S1vii—Bi—S1xi87.1 (2)Tlx—S1—Tlxi80.92 (18)
S1viii—Bi—S1xi92.9 (2)
Symmetry codes: (i) x2/3, y1/3, z+2/3; (ii) x+2/3, y+1/3, z+1/3; (iii) x+1/3, y+2/3, z+2/3; (iv) x1/3, y2/3, z+1/3; (v) x1/3, y+1/3, z+1/3; (vi) x+1/3, y1/3, z+2/3; (vii) x+2/3, y+1/3, z+1/3; (viii) x2/3, y1/3, z1/3; (ix) x1/3, y2/3, z+1/3; (x) x+1/3, y+2/3, z1/3; (xi) x+1/3, y1/3, z1/3; (xii) x1/3, y+1/3, z+1/3.
 

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