The ternary compound thallium bismuth disulfide crystallizes in the space group
R
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-NaFeO
2 structure type. In the title compound, the Tl and Bi atoms are situated on positions with
m symmetry, whereas the S atom sites exhibit 3
m 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
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean
(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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No errors found in this datablock
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
TlBiS2 | Dx = 7.455 Mg m−3 |
Mr = 477.47 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3m | Cell parameters from 781 reflections |
Hall symbol: -R 3 2" | θ = 2.8–28.0° |
a = 4.1041 (5) Å | µ = 79.89 mm−1 |
c = 21.872 (4) Å | T = 295 K |
V = 319.05 (8) Å3 | Irregular, black |
Z = 3 | 0.12 × 0.10 × 0.08 mm |
F(000) = 588 | |
Data collection top
Stoe IPDS diffractometer | 127 independent reflections |
Radiation source: fine-focus sealed tube | 108 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.097 |
ω scans | θmax = 28.0°, θmin = 2.8° |
Absorption correction: numerical [X-SHAPE (Stoe & Cie, 1998) and X-RED (Stoe & Cie, 1998)] | h = −5→5 |
Tmin = 0.003, Tmax = 0.019 | k = −5→5 |
706 measured reflections | l = −28→24 |
Refinement top
Refinement on F2 | Primary 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) = 0.130 | Δρmax = 3.15 e Å−3 |
S = 1.09 | Δρmin = −5.55 e Å−3 |
127 reflections | Extinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
9 parameters | Extinction 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 | x | y | z | Uiso*/Ueq | |
Tl | 0.0000 | 0.0000 | 0.5000 | 0.0323 (11) | |
Bi | 0.0000 | 0.0000 | 0.0000 | 0.0241 (11) | |
S1 | 0.0000 | 0.0000 | 0.2624 (4) | 0.0265 (19) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Tl | 0.0345 (12) | 0.0345 (12) | 0.0281 (13) | 0.0172 (6) | 0.000 | 0.000 |
Bi | 0.0248 (12) | 0.0248 (12) | 0.0225 (13) | 0.0124 (6) | 0.000 | 0.000 |
S1 | 0.030 (3) | 0.030 (3) | 0.020 (3) | 0.0149 (13) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Tl—S1i | 3.162 (6) | Bi—S1x | 2.832 (5) |
Tl—S1ii | 3.162 (6) | Bi—S1xi | 2.832 (5) |
Tl—S1iii | 3.162 (6) | Bi—S1xii | 2.832 (5) |
Tl—S1iv | 3.162 (6) | S1—Biii | 2.832 (5) |
Tl—S1v | 3.162 (6) | S1—Biiv | 2.832 (5) |
Tl—S1vi | 3.162 (6) | S1—Biv | 2.832 (5) |
Bi—S1vii | 2.832 (5) | S1—Tlviii | 3.162 (6) |
Bi—S1viii | 2.832 (5) | S1—Tlx | 3.162 (6) |
Bi—S1ix | 2.832 (5) | S1—Tlxi | 3.162 (6) |
| | | |
S1i—Tl—S1ii | 180.000 (1) | S1ix—Bi—S1xi | 87.1 (2) |
S1i—Tl—S1iii | 80.92 (18) | S1x—Bi—S1xi | 92.9 (2) |
S1ii—Tl—S1iii | 99.08 (18) | S1vii—Bi—S1xii | 92.9 (2) |
S1i—Tl—S1iv | 99.08 (18) | S1viii—Bi—S1xii | 87.1 (2) |
S1ii—Tl—S1iv | 80.92 (18) | S1ix—Bi—S1xii | 92.9 (2) |
S1iii—Tl—S1iv | 180.0 | S1x—Bi—S1xii | 87.1 (2) |
S1i—Tl—S1v | 99.08 (18) | S1xi—Bi—S1xii | 180.0 (3) |
S1ii—Tl—S1v | 80.92 (18) | Biii—S1—Biiv | 92.9 (2) |
S1iii—Tl—S1v | 99.08 (18) | Biii—S1—Biv | 92.9 (2) |
S1iv—Tl—S1v | 80.92 (18) | Biiv—S1—Biv | 92.9 (2) |
S1i—Tl—S1vi | 80.92 (18) | Biii—S1—Tlviii | 171.7 (3) |
S1ii—Tl—S1vi | 99.08 (18) | Biiv—S1—Tlviii | 92.82 (3) |
S1iii—Tl—S1vi | 80.92 (18) | Biv—S1—Tlviii | 92.83 (3) |
S1iv—Tl—S1vi | 99.08 (18) | Biii—S1—Tlx | 92.82 (3) |
S1v—Tl—S1vi | 180.0 (2) | Biiv—S1—Tlx | 171.7 (3) |
S1vii—Bi—S1viii | 180.0 (3) | Biv—S1—Tlx | 92.83 (3) |
S1vii—Bi—S1ix | 92.9 (2) | Tlviii—S1—Tlx | 80.92 (18) |
S1viii—Bi—S1ix | 87.1 (2) | Biii—S1—Tlxi | 92.83 (3) |
S1vii—Bi—S1x | 87.1 (2) | Biiv—S1—Tlxi | 92.83 (3) |
S1viii—Bi—S1x | 92.9 (2) | Biv—S1—Tlxi | 171.7 (3) |
S1ix—Bi—S1x | 180.0 (3) | Tlviii—S1—Tlxi | 80.92 (18) |
S1vii—Bi—S1xi | 87.1 (2) | Tlx—S1—Tlxi | 80.92 (18) |
S1viii—Bi—S1xi | 92.9 (2) | | |
Symmetry codes: (i) −x−2/3, −y−1/3, −z+2/3; (ii) x+2/3, y+1/3, z+1/3; (iii) −x+1/3, −y+2/3, −z+2/3; (iv) x−1/3, y−2/3, z+1/3; (v) x−1/3, y+1/3, z+1/3; (vi) −x+1/3, −y−1/3, −z+2/3; (vii) −x+2/3, −y+1/3, −z+1/3; (viii) x−2/3, y−1/3, z−1/3; (ix) −x−1/3, −y−2/3, −z+1/3; (x) x+1/3, y+2/3, z−1/3; (xi) x+1/3, y−1/3, z−1/3; (xii) −x−1/3, −y+1/3, −z+1/3. |