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Bi2Se3 is a thermoelectric material and a topological insulator. It is slightly conducting in its bulk due to the presence of defects and by controlling the defects different physical properties can be fine tuned. However, studies of the defects in this material are often contradicting or inconclusive. Here, the defect structure of Bi2Se3 is studied with a combination of techniques: high-resolution scanning transmission electron microscopy (HR-STEM), high-resolution energy-dispersive X-ray (HR-EDX) spectroscopy, precession electron diffraction tomography (PEDT), X-ray diffraction (XRD) and first-principles calculations using density functional theory (DFT). Based on these results, not only the observed defects are discussed, but also the discrepancies in results or possibilities across the techniques. STEM and EDX revealed interstitial defects with mainly Bi character in an octahedral coordination in the van der Waals gap, independent of the applied sample preparation method (focused ion beam milling or cryo-crushing). The inherent character of these defects is supported by their observation in the structure refinement of the EDT data. Moreover, the occupancy probability of the defects determined by EDT is inversely proportional to their corresponding DFT calculated formation energies. STEM also showed the migration of some atoms across and along the van der Waals gap. The kinetic barriers calculated using DFT suggest that some paths are possible at room temperature, while others are most probably beam induced.
Supporting information
| Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520619008357/dk5084sup1.cif Contains datablocks global, I, global_1, I_1, global_2, I_2, global_3, I_3, global_4, I_4, global_5, I_5 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520619008357/dk5084Isup2.hkl Contains datablock I |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520619008357/dk5084I_1sup3.hkl Contains datablock I_1 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520619008357/dk5084I_2sup4.hkl Contains datablock I_2 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520619008357/dk5084I_3sup5.hkl Contains datablock I_3 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520619008357/dk5084I_4sup6.hkl Contains datablock I_4 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520619008357/dk5084I_5sup7.hkl Contains datablock I_5 |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520619008357/dk5084I_2sup8.rtv Contains datablock I_2 |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520619008357/dk5084I_3sup9.rtv Contains datablock I_3 |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520619008357/dk5084I_4sup10.rtv Contains datablock I_4 |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520619008357/dk5084I_5sup11.rtv Contains datablock I_5 |
CCDC references: 1922634; 1922635; 1922636; 1922637; 1922638; 1922639
Crystal data top
Bi2.318Se2.682 | F(000) = 850 |
Mr = 696.19 | Dx = 8.148 Mg m−3 |
Trigonal, R3m | Electron radiation, λ = 0.0251 Å |
Hall symbol: -R 3 2" | Cell parameters from 1513 reflections |
a = 4.1407 Å | θ = 0.2–1.3° |
c = 28.6564 Å | µ = 0 mm−1 |
V = 425.50 Å3 | T = 293 K |
Z = 3 | Single Crystal |
Data collection top
TecnaiG2 diffractometer | θmax = 1.3°, θmin = 0.2° |
2400 measured reflections | h = −7→7 |
1513 independent reflections | k = −7→7 |
687 reflections with I > 3σ(I) | l = −44→44 |
Refinement top
Refinement on F | 0 restraints |
R[F2 > 2σ(F2)] = 0.149 | 0 constraints |
wR(F2) = 0.166 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
S = 6.57 | (Δ/σ)max = 0.043 |
1513 reflections | Δρmax = 3.44 e Å−3 |
7 parameters | Δρmin = −1.19 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Bi1 | 0 | 0 | 0.40045 (11) | 0.0228 (3)* | |
Se1 | 0 | 0 | 0 | 0.0246 (15)* | 0.87 (2) |
Bi2 | 0 | 0 | 0 | 0.0246 (15)* | 0.13 (2) |
Se2 | 0 | 0 | 0.20997 (17) | 0.0273 (13)* | 0.906 (17) |
Bi3 | 0 | 0 | 0.20997 (17) | 0.0273 (13)* | 0.094 (17) |
Geometric parameters (Å, º) top
Bi1—Bi2i | 3.068 (2) | Bi1—Bi3v | 2.883 (3) |
Bi1—Bi2ii | 3.068 (2) | Bi1—Bi3vi | 2.883 (3) |
Bi1—Bi2iii | 3.068 (2) | Se1—Bi2 | 0 |
Bi1—Se2iv | 2.883 (3) | Se2—Bi3 | 0 |
Bi1—Se2v | 2.883 (3) | Bi3—Bi3vii | 3.446 (5) |
Bi1—Se2vi | 2.883 (3) | Bi3—Bi3viii | 3.446 (5) |
Bi1—Bi3iv | 2.883 (3) | Bi3—Bi3ix | 3.446 (5) |
| | | |
Bi2i—Bi1—Bi2ii | 84.87 (7) | Bi1xi—Bi2—Bi1xii | 84.87 (5) |
Bi2i—Bi1—Bi2iii | 84.87 (7) | Bi1xi—Bi2—Bi1vii | 95.13 (5) |
Bi2i—Bi1—Se2iv | 91.57 (6) | Bi1xi—Bi2—Bi1viii | 180.0 (5) |
Bi2i—Bi1—Se2v | 91.57 (6) | Bi1xi—Bi2—Bi1ix | 95.13 (5) |
Bi2i—Bi1—Se2vi | 175.17 (13) | Bi1xi—Bi2—Se1 | 0 |
Bi2i—Bi1—Bi3iv | 91.57 (6) | Bi1xii—Bi2—Bi1vii | 180.0 (5) |
Bi2i—Bi1—Bi3v | 91.57 (6) | Bi1xii—Bi2—Bi1viii | 95.13 (5) |
Bi2i—Bi1—Bi3vi | 175.17 (13) | Bi1xii—Bi2—Bi1ix | 95.13 (5) |
Bi2ii—Bi1—Bi2iii | 84.87 (7) | Bi1xii—Bi2—Se1 | 0 |
Bi2ii—Bi1—Se2iv | 91.57 (6) | Bi1vii—Bi2—Bi1viii | 84.87 (5) |
Bi2ii—Bi1—Se2v | 175.17 (13) | Bi1vii—Bi2—Bi1ix | 84.87 (5) |
Bi2ii—Bi1—Se2vi | 91.57 (6) | Bi1vii—Bi2—Se1 | 0 |
Bi2ii—Bi1—Bi3iv | 91.57 (6) | Bi1viii—Bi2—Bi1ix | 84.87 (5) |
Bi2ii—Bi1—Bi3v | 175.17 (13) | Bi1viii—Bi2—Se1 | 0 |
Bi2ii—Bi1—Bi3vi | 91.57 (6) | Bi1ix—Bi2—Se1 | 0 |
Bi2iii—Bi1—Se2iv | 175.17 (13) | Bi1iv—Se2—Bi1v | 91.79 (12) |
Bi2iii—Bi1—Se2v | 91.57 (6) | Bi1iv—Se2—Bi1vi | 91.79 (12) |
Bi2iii—Bi1—Se2vi | 91.57 (6) | Bi1iv—Se2—Bi3 | 0 |
Bi2iii—Bi1—Bi3iv | 175.17 (13) | Bi1v—Se2—Bi1vi | 91.79 (12) |
Bi2iii—Bi1—Bi3v | 91.57 (6) | Bi1v—Se2—Bi3 | 0 |
Bi2iii—Bi1—Bi3vi | 91.57 (6) | Bi1vi—Se2—Bi3 | 0 |
Se2iv—Bi1—Se2v | 91.79 (11) | Bi1iv—Bi3—Bi1v | 91.79 (12) |
Se2iv—Bi1—Se2vi | 91.79 (11) | Bi1iv—Bi3—Bi1vi | 91.79 (12) |
Se2iv—Bi1—Bi3iv | 0.0 (5) | Bi1iv—Bi3—Se2 | 0 |
Se2iv—Bi1—Bi3v | 91.79 (11) | Bi1iv—Bi3—Bi3vii | 96.60 (6) |
Se2iv—Bi1—Bi3vi | 91.79 (11) | Bi1iv—Bi3—Bi3viii | 96.60 (6) |
Se2v—Bi1—Se2vi | 91.79 (11) | Bi1iv—Bi3—Bi3ix | 167.91 (16) |
Se2v—Bi1—Bi3iv | 91.79 (11) | Bi1v—Bi3—Bi1vi | 91.79 (12) |
Se2v—Bi1—Bi3v | 0.0 (5) | Bi1v—Bi3—Se2 | 0 |
Se2v—Bi1—Bi3vi | 91.79 (11) | Bi1v—Bi3—Bi3vii | 96.60 (6) |
Se2vi—Bi1—Bi3iv | 91.79 (11) | Bi1v—Bi3—Bi3viii | 167.91 (16) |
Se2vi—Bi1—Bi3v | 91.79 (11) | Bi1v—Bi3—Bi3ix | 96.60 (6) |
Se2vi—Bi1—Bi3vi | 0.0 (5) | Bi1vi—Bi3—Se2 | 0 |
Bi3iv—Bi1—Bi3v | 91.79 (11) | Bi1vi—Bi3—Bi3vii | 167.91 (16) |
Bi3iv—Bi1—Bi3vi | 91.79 (11) | Bi1vi—Bi3—Bi3viii | 96.60 (6) |
Bi3v—Bi1—Bi3vi | 91.79 (11) | Bi1vi—Bi3—Bi3ix | 96.60 (6) |
Bi1x—Bi2—Bi1xi | 84.87 (5) | Se2—Bi3—Bi3vii | 0 |
Bi1x—Bi2—Bi1xii | 84.87 (5) | Se2—Bi3—Bi3viii | 0 |
Bi1x—Bi2—Bi1vii | 95.13 (5) | Se2—Bi3—Bi3ix | 0 |
Bi1x—Bi2—Bi1viii | 95.13 (5) | Bi3vii—Bi3—Bi3viii | 73.85 (11) |
Bi1x—Bi2—Bi1ix | 180.0 (5) | Bi3vii—Bi3—Bi3ix | 73.85 (11) |
Bi1x—Bi2—Se1 | 0 | Bi3viii—Bi3—Bi3ix | 73.85 (11) |
Symmetry codes: (i) x−1/3, y−2/3, z+1/3; (ii) x−1/3, y+1/3, z+1/3; (iii) x+2/3, y+1/3, z+1/3; (iv) y−2/3, x−1/3, −z+2/3; (v) y+1/3, x−1/3, −z+2/3; (vi) y+1/3, x+2/3, −z+2/3; (vii) y−1/3, x−2/3, −z+1/3; (viii) y−1/3, x+1/3, −z+1/3; (ix) y+2/3, x+1/3, −z+1/3; (x) x−2/3, y−1/3, z−1/3; (xi) x+1/3, y−1/3, z−1/3; (xii) x+1/3, y+2/3, z−1/3. |
Crystal data top
Bi2.261Se2.740 | F(000) = 809 |
Mr = 688.86 | Dx = 8.076 Mg m−3 |
Trigonal, R3m | Electron radiation, λ = 0.0251 Å |
Hall symbol: -R 3 2" | Cell parameters from 1504 reflections |
a = 4.1407 Å | θ = 0.2–1.3° |
c = 28.6564 Å | µ = 0 mm−1 |
V = 425.50 Å3 | T = 293 K |
Z = 3 | Single Crystal |
Data collection top
TecnaiG2 diffractometer | θmax = 1.3°, θmin = 0.2° |
2400 measured reflections | h = −7→7 |
1504 independent reflections | k = −7→7 |
685 reflections with I > 3σ(I) | l = −44→44 |
Refinement top
Refinement on F | 0 restraints |
R[F2 > 2σ(F2)] = 0.142 | 6 constraints |
wR(F2) = 0.159 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
S = 6.34 | (Δ/σ)max = 0.042 |
1504 reflections | Δρmax = 3.60 e Å−3 |
12 parameters | Δρmin = −1.18 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Bi1 | 0 | 0 | 0.40034 (11) | 0.0225 (5)* | 0.974 (10) |
Se1 | 0 | 0 | 0 | 0.0243 (16)* | 0.92 (3) |
Bi2 | 0 | 0 | 0 | 0.0243 (16)* | 0.08 (3) |
Se2 | 0 | 0 | 0.2122 (5) | 0.0268 (11)* | 0.91 (2) |
Bi3 | 0 | 0 | 0.198 (2) | 0.0268 (11)* | 0.09 (2) |
Bi4 | 0 | 0 | 0.5 | 0.0268 (11)* | 0.015 (6) |
Bi5 | 0.333333 | 0.666667 | 0.606 (6) | 0.0268 (11)* | 0.019 (5) |
Geometric parameters (Å, º) top
Bi1—Bi2i | 3.066 (2) | Se2—Bi3 | 0.42 (6) |
Bi1—Bi2ii | 3.066 (2) | Se2—Bi4xi | 2.724 (6) |
Bi1—Bi2iii | 3.066 (2) | Se2—Bi4xii | 2.724 (6) |
Bi1—Se2iv | 2.849 (7) | Se2—Bi4xiii | 2.724 (6) |
Bi1—Se2v | 2.849 (7) | Se2—Bi5xiv | 2.95 (10) |
Bi1—Se2vi | 2.849 (7) | Se2—Bi5xi | 2.95 (10) |
Bi1—Bi3iv | 3.10 (4) | Se2—Bi5xii | 2.95 (10) |
Bi1—Bi3v | 3.10 (4) | Bi3—Bi3xv | 2.98 (5) |
Bi1—Bi3vi | 3.10 (4) | Bi3—Bi3xvi | 2.98 (5) |
Bi1—Bi4 | 2.856 (3) | Bi3—Bi3xvii | 2.98 (5) |
Bi1—Bi5vii | 2.397 (12) | Bi3—Bi4xi | 2.55 (2) |
Bi1—Bi5viii | 2.397 (12) | Bi3—Bi4xii | 2.55 (2) |
Bi1—Bi5ix | 2.397 (12) | Bi3—Bi4xiii | 2.55 (2) |
Se1—Bi2 | 0 | Bi3—Bi5xiv | 3.21 (11) |
Se1—Bi5x | 1.75 (16) | Bi3—Bi5xi | 3.21 (11) |
Se1—Bi5iv | 1.75 (16) | Bi3—Bi5xii | 3.21 (11) |
Bi2—Bi5x | 1.75 (16) | Bi5—Bi5xviii | 3.5 (2) |
Bi2—Bi5iv | 1.75 (16) | | |
| | | |
Bi2i—Bi1—Bi2ii | 84.94 (7) | Se2—Bi3—Bi4xii | 110.3 (12) |
Bi2i—Bi1—Bi2iii | 84.94 (7) | Se2—Bi3—Bi4xiii | 110.3 (12) |
Bi2i—Bi1—Se2iv | 90.79 (16) | Se2—Bi3—Bi5xiv | 48 (2) |
Bi2i—Bi1—Se2v | 90.79 (16) | Se2—Bi3—Bi5xi | 48 (2) |
Bi2i—Bi1—Se2vi | 174.2 (2) | Se2—Bi3—Bi5xii | 48 (2) |
Bi2i—Bi1—Bi3iv | 95.6 (6) | Bi3xv—Bi3—Bi3xvi | 88.2 (16) |
Bi2i—Bi1—Bi3v | 95.6 (6) | Bi3xv—Bi3—Bi3xvii | 88.2 (16) |
Bi2i—Bi1—Bi3vi | 179.3 (8) | Bi3xv—Bi3—Bi4xi | 54.3 (6) |
Bi2i—Bi1—Bi4 | 128.77 (5) | Bi3xv—Bi3—Bi4xii | 54.3 (6) |
Bi2i—Bi1—Bi5vii | 35 (4) | Bi3xv—Bi3—Bi4xiii | 123 (2) |
Bi2i—Bi1—Bi5viii | 110 (3) | Bi3xv—Bi3—Bi5xiv | 78 (2) |
Bi2i—Bi1—Bi5ix | 110 (3) | Bi3xv—Bi3—Bi5xi | 134.2 (7) |
Bi2ii—Bi1—Bi2iii | 84.94 (7) | Bi3xv—Bi3—Bi5xii | 134.2 (7) |
Bi2ii—Bi1—Se2iv | 90.79 (16) | Bi3xvi—Bi3—Bi3xvii | 88.2 (16) |
Bi2ii—Bi1—Se2v | 174.2 (2) | Bi3xvi—Bi3—Bi4xi | 54.3 (6) |
Bi2ii—Bi1—Se2vi | 90.79 (16) | Bi3xvi—Bi3—Bi4xii | 123 (2) |
Bi2ii—Bi1—Bi3iv | 95.6 (6) | Bi3xvi—Bi3—Bi4xiii | 54.3 (6) |
Bi2ii—Bi1—Bi3v | 179.3 (8) | Bi3xvi—Bi3—Bi5xiv | 134.2 (7) |
Bi2ii—Bi1—Bi3vi | 95.6 (6) | Bi3xvi—Bi3—Bi5xi | 78 (2) |
Bi2ii—Bi1—Bi4 | 128.77 (5) | Bi3xvi—Bi3—Bi5xii | 134.2 (7) |
Bi2ii—Bi1—Bi5vii | 110 (3) | Bi3xvii—Bi3—Bi4xi | 123 (2) |
Bi2ii—Bi1—Bi5viii | 35 (4) | Bi3xvii—Bi3—Bi4xii | 54.3 (6) |
Bi2ii—Bi1—Bi5ix | 110 (3) | Bi3xvii—Bi3—Bi4xiii | 54.3 (6) |
Bi2iii—Bi1—Se2iv | 174.2 (2) | Bi3xvii—Bi3—Bi5xiv | 134.2 (7) |
Bi2iii—Bi1—Se2v | 90.79 (16) | Bi3xvii—Bi3—Bi5xi | 134.2 (7) |
Bi2iii—Bi1—Se2vi | 90.79 (16) | Bi3xvii—Bi3—Bi5xii | 78 (2) |
Bi2iii—Bi1—Bi3iv | 179.3 (8) | Bi4xi—Bi3—Bi4xii | 108.6 (13) |
Bi2iii—Bi1—Bi3v | 95.6 (6) | Bi4xi—Bi3—Bi4xiii | 108.6 (13) |
Bi2iii—Bi1—Bi3vi | 95.6 (6) | Bi4xi—Bi3—Bi5xiv | 83.3 (13) |
Bi2iii—Bi1—Bi4 | 128.77 (5) | Bi4xi—Bi3—Bi5xi | 83.3 (13) |
Bi2iii—Bi1—Bi5vii | 110 (3) | Bi4xi—Bi3—Bi5xii | 158 (3) |
Bi2iii—Bi1—Bi5viii | 110 (3) | Bi4xii—Bi3—Bi4xiii | 108.6 (13) |
Bi2iii—Bi1—Bi5ix | 35 (4) | Bi4xii—Bi3—Bi5xiv | 83.3 (13) |
Se2iv—Bi1—Se2v | 93.2 (2) | Bi4xii—Bi3—Bi5xi | 158 (3) |
Se2iv—Bi1—Se2vi | 93.2 (2) | Bi4xii—Bi3—Bi5xii | 83.3 (13) |
Se2iv—Bi1—Bi3iv | 6.5 (9) | Bi4xiii—Bi3—Bi5xiv | 158 (3) |
Se2iv—Bi1—Bi3v | 88.7 (6) | Bi4xiii—Bi3—Bi5xi | 83.3 (13) |
Se2iv—Bi1—Bi3vi | 88.7 (6) | Bi4xiii—Bi3—Bi5xii | 83.3 (13) |
Se2iv—Bi1—Bi4 | 57.0 (2) | Bi5xiv—Bi3—Bi5xi | 80 (3) |
Se2iv—Bi1—Bi5vii | 68 (2) | Bi5xiv—Bi3—Bi5xii | 80 (3) |
Se2iv—Bi1—Bi5viii | 68 (2) | Bi5xi—Bi3—Bi5xii | 80 (3) |
Se2iv—Bi1—Bi5ix | 151 (4) | Bi1—Bi4—Bi1ix | 180.0 (5) |
Se2v—Bi1—Se2vi | 93.2 (2) | Bi1—Bi4—Se2i | 118.6 (2) |
Se2v—Bi1—Bi3iv | 88.7 (6) | Bi1—Bi4—Se2ii | 118.6 (2) |
Se2v—Bi1—Bi3v | 6.5 (9) | Bi1—Bi4—Se2iii | 118.6 (2) |
Se2v—Bi1—Bi3vi | 88.7 (6) | Bi1—Bi4—Se2iv | 61.4 (2) |
Se2v—Bi1—Bi4 | 57.0 (2) | Bi1—Bi4—Se2v | 61.4 (2) |
Se2v—Bi1—Bi5vii | 68 (2) | Bi1—Bi4—Se2vi | 61.4 (2) |
Se2v—Bi1—Bi5viii | 151 (4) | Bi1—Bi4—Bi3i | 110.3 (12) |
Se2v—Bi1—Bi5ix | 68 (2) | Bi1—Bi4—Bi3ii | 110.3 (12) |
Se2vi—Bi1—Bi3iv | 88.7 (6) | Bi1—Bi4—Bi3iii | 110.3 (12) |
Se2vi—Bi1—Bi3v | 88.7 (6) | Bi1—Bi4—Bi3iv | 69.7 (12) |
Se2vi—Bi1—Bi3vi | 6.5 (9) | Bi1—Bi4—Bi3v | 69.7 (12) |
Se2vi—Bi1—Bi4 | 57.0 (2) | Bi1—Bi4—Bi3vi | 69.7 (12) |
Se2vi—Bi1—Bi5vii | 151 (4) | Bi1ix—Bi4—Se2i | 61.4 (2) |
Se2vi—Bi1—Bi5viii | 68 (2) | Bi1ix—Bi4—Se2ii | 61.4 (2) |
Se2vi—Bi1—Bi5ix | 68 (2) | Bi1ix—Bi4—Se2iii | 61.4 (2) |
Bi3iv—Bi1—Bi3v | 83.9 (9) | Bi1ix—Bi4—Se2iv | 118.6 (2) |
Bi3iv—Bi1—Bi3vi | 83.9 (9) | Bi1ix—Bi4—Se2v | 118.6 (2) |
Bi3iv—Bi1—Bi4 | 50.5 (8) | Bi1ix—Bi4—Se2vi | 118.6 (2) |
Bi3iv—Bi1—Bi5vii | 70 (3) | Bi1ix—Bi4—Bi3i | 69.7 (12) |
Bi3iv—Bi1—Bi5viii | 70 (3) | Bi1ix—Bi4—Bi3ii | 69.7 (12) |
Bi3iv—Bi1—Bi5ix | 145 (4) | Bi1ix—Bi4—Bi3iii | 69.7 (12) |
Bi3v—Bi1—Bi3vi | 83.9 (9) | Bi1ix—Bi4—Bi3iv | 110.3 (12) |
Bi3v—Bi1—Bi4 | 50.5 (8) | Bi1ix—Bi4—Bi3v | 110.3 (12) |
Bi3v—Bi1—Bi5vii | 70 (3) | Bi1ix—Bi4—Bi3vi | 110.3 (12) |
Bi3v—Bi1—Bi5viii | 145 (4) | Se2i—Bi4—Se2ii | 98.9 (2) |
Bi3v—Bi1—Bi5ix | 70 (3) | Se2i—Bi4—Se2iii | 98.9 (2) |
Bi3vi—Bi1—Bi4 | 50.5 (8) | Se2i—Bi4—Se2iv | 81.1 (2) |
Bi3vi—Bi1—Bi5vii | 145 (4) | Se2i—Bi4—Se2v | 81.1 (2) |
Bi3vi—Bi1—Bi5viii | 70 (3) | Se2i—Bi4—Se2vi | 180.0 (5) |
Bi3vi—Bi1—Bi5ix | 70 (3) | Se2i—Bi4—Bi3i | 8.3 (12) |
Bi4—Bi1—Bi5vii | 94 (4) | Se2i—Bi4—Bi3ii | 104.2 (8) |
Bi4—Bi1—Bi5viii | 94 (4) | Se2i—Bi4—Bi3iii | 104.2 (8) |
Bi4—Bi1—Bi5ix | 94 (4) | Se2i—Bi4—Bi3iv | 75.8 (8) |
Bi5vii—Bi1—Bi5viii | 119.5 (7) | Se2i—Bi4—Bi3v | 75.8 (8) |
Bi5vii—Bi1—Bi5ix | 119.5 (7) | Se2i—Bi4—Bi3vi | 171.7 (12) |
Bi5viii—Bi1—Bi5ix | 119.5 (7) | Se2ii—Bi4—Se2iii | 98.9 (2) |
Bi2—Se1—Bi5x | 0 | Se2ii—Bi4—Se2iv | 81.1 (2) |
Bi2—Se1—Bi5iv | 0 | Se2ii—Bi4—Se2v | 180.0 (5) |
Bi5x—Se1—Bi5iv | 180.0 (5) | Se2ii—Bi4—Se2vi | 81.1 (2) |
Bi1xi—Bi2—Bi1xii | 84.94 (5) | Se2ii—Bi4—Bi3i | 104.2 (8) |
Bi1xi—Bi2—Bi1xiii | 84.94 (5) | Se2ii—Bi4—Bi3ii | 8.3 (12) |
Bi1xi—Bi2—Bi1xv | 95.06 (5) | Se2ii—Bi4—Bi3iii | 104.2 (8) |
Bi1xi—Bi2—Bi1xvi | 95.06 (5) | Se2ii—Bi4—Bi3iv | 75.8 (8) |
Bi1xi—Bi2—Bi1xvii | 180.0 (5) | Se2ii—Bi4—Bi3v | 171.7 (12) |
Bi1xi—Bi2—Se1 | 0 | Se2ii—Bi4—Bi3vi | 75.8 (8) |
Bi1xi—Bi2—Bi5x | 128.77 (5) | Se2iii—Bi4—Se2iv | 180.0 (5) |
Bi1xi—Bi2—Bi5iv | 51.23 (5) | Se2iii—Bi4—Se2v | 81.1 (2) |
Bi1xii—Bi2—Bi1xiii | 84.94 (5) | Se2iii—Bi4—Se2vi | 81.1 (2) |
Bi1xii—Bi2—Bi1xv | 95.06 (5) | Se2iii—Bi4—Bi3i | 104.2 (8) |
Bi1xii—Bi2—Bi1xvi | 180.0 (5) | Se2iii—Bi4—Bi3ii | 104.2 (8) |
Bi1xii—Bi2—Bi1xvii | 95.06 (5) | Se2iii—Bi4—Bi3iii | 8.3 (12) |
Bi1xii—Bi2—Se1 | 0 | Se2iii—Bi4—Bi3iv | 171.7 (12) |
Bi1xii—Bi2—Bi5x | 128.77 (5) | Se2iii—Bi4—Bi3v | 75.8 (8) |
Bi1xii—Bi2—Bi5iv | 51.23 (5) | Se2iii—Bi4—Bi3vi | 75.8 (8) |
Bi1xiii—Bi2—Bi1xv | 180.0 (5) | Se2iv—Bi4—Se2v | 98.9 (2) |
Bi1xiii—Bi2—Bi1xvi | 95.06 (5) | Se2iv—Bi4—Se2vi | 98.9 (2) |
Bi1xiii—Bi2—Bi1xvii | 95.06 (5) | Se2iv—Bi4—Bi3i | 75.8 (8) |
Bi1xiii—Bi2—Se1 | 0 | Se2iv—Bi4—Bi3ii | 75.8 (8) |
Bi1xiii—Bi2—Bi5x | 128.77 (5) | Se2iv—Bi4—Bi3iii | 171.7 (12) |
Bi1xiii—Bi2—Bi5iv | 51.23 (5) | Se2iv—Bi4—Bi3iv | 8.3 (12) |
Bi1xv—Bi2—Bi1xvi | 84.94 (5) | Se2iv—Bi4—Bi3v | 104.2 (8) |
Bi1xv—Bi2—Bi1xvii | 84.94 (5) | Se2iv—Bi4—Bi3vi | 104.2 (8) |
Bi1xv—Bi2—Se1 | 0 | Se2v—Bi4—Se2vi | 98.9 (2) |
Bi1xv—Bi2—Bi5x | 51.23 (5) | Se2v—Bi4—Bi3i | 75.8 (8) |
Bi1xv—Bi2—Bi5iv | 128.77 (5) | Se2v—Bi4—Bi3ii | 171.7 (12) |
Bi1xvi—Bi2—Bi1xvii | 84.94 (5) | Se2v—Bi4—Bi3iii | 75.8 (8) |
Bi1xvi—Bi2—Se1 | 0 | Se2v—Bi4—Bi3iv | 104.2 (8) |
Bi1xvi—Bi2—Bi5x | 51.23 (5) | Se2v—Bi4—Bi3v | 8.3 (12) |
Bi1xvi—Bi2—Bi5iv | 128.77 (5) | Se2v—Bi4—Bi3vi | 104.2 (8) |
Bi1xvii—Bi2—Se1 | 0 | Se2vi—Bi4—Bi3i | 171.7 (12) |
Bi1xvii—Bi2—Bi5x | 51.23 (5) | Se2vi—Bi4—Bi3ii | 75.8 (8) |
Bi1xvii—Bi2—Bi5iv | 128.77 (5) | Se2vi—Bi4—Bi3iii | 75.8 (8) |
Se1—Bi2—Bi5x | 0 | Se2vi—Bi4—Bi3iv | 104.2 (8) |
Se1—Bi2—Bi5iv | 0 | Se2vi—Bi4—Bi3v | 104.2 (8) |
Bi5x—Bi2—Bi5iv | 180.0 (5) | Se2vi—Bi4—Bi3vi | 8.3 (12) |
Bi1iv—Se2—Bi1v | 93.2 (3) | Bi3i—Bi4—Bi3ii | 108.6 (9) |
Bi1iv—Se2—Bi1vi | 93.2 (3) | Bi3i—Bi4—Bi3iii | 108.6 (9) |
Bi1iv—Se2—Bi3 | 123.0 (2) | Bi3i—Bi4—Bi3iv | 71.4 (9) |
Bi1iv—Se2—Bi4xi | 61.60 (6) | Bi3i—Bi4—Bi3v | 71.4 (9) |
Bi1iv—Se2—Bi4xii | 128.97 (4) | Bi3i—Bi4—Bi3vi | 180.0 (5) |
Bi1iv—Se2—Bi4xiii | 128.97 (4) | Bi3ii—Bi4—Bi3iii | 108.6 (9) |
Bi1iv—Se2—Bi5xiv | 48.8 (7) | Bi3ii—Bi4—Bi3iv | 71.4 (9) |
Bi1iv—Se2—Bi5xi | 48.8 (7) | Bi3ii—Bi4—Bi3v | 180.0 (5) |
Bi1iv—Se2—Bi5xii | 111 (3) | Bi3ii—Bi4—Bi3vi | 71.4 (9) |
Bi1v—Se2—Bi1vi | 93.2 (3) | Bi3iii—Bi4—Bi3iv | 180.0 (5) |
Bi1v—Se2—Bi3 | 123.0 (2) | Bi3iii—Bi4—Bi3v | 71.4 (9) |
Bi1v—Se2—Bi4xi | 128.97 (4) | Bi3iii—Bi4—Bi3vi | 71.4 (9) |
Bi1v—Se2—Bi4xii | 61.60 (6) | Bi3iv—Bi4—Bi3v | 108.6 (9) |
Bi1v—Se2—Bi4xiii | 128.97 (4) | Bi3iv—Bi4—Bi3vi | 108.6 (9) |
Bi1v—Se2—Bi5xiv | 48.8 (7) | Bi3v—Bi4—Bi3vi | 108.6 (9) |
Bi1v—Se2—Bi5xi | 111 (3) | Bi1ix—Bi5—Bi1xix | 119.5 (10) |
Bi1v—Se2—Bi5xii | 48.8 (7) | Bi1ix—Bi5—Bi1xx | 119.5 (10) |
Bi1vi—Se2—Bi3 | 123.0 (2) | Bi1ix—Bi5—Se1xxi | 94 (4) |
Bi1vi—Se2—Bi4xi | 128.97 (4) | Bi1ix—Bi5—Bi2xxi | 94 (4) |
Bi1vi—Se2—Bi4xii | 128.97 (4) | Bi1ix—Bi5—Se2ii | 63.5 (17) |
Bi1vi—Se2—Bi4xiii | 61.60 (6) | Bi1ix—Bi5—Se2iii | 63.5 (17) |
Bi1vi—Se2—Bi5xiv | 111 (3) | Bi1ix—Bi5—Se2xxii | 140 (6) |
Bi1vi—Se2—Bi5xi | 48.8 (7) | Bi1ix—Bi5—Bi3ii | 65 (2) |
Bi1vi—Se2—Bi5xii | 48.8 (7) | Bi1ix—Bi5—Bi3iii | 65 (2) |
Bi3—Se2—Bi4xi | 61.4 (2) | Bi1ix—Bi5—Bi3xxii | 134 (6) |
Bi3—Se2—Bi4xii | 61.4 (2) | Bi1ix—Bi5—Bi5xviii | 94 (4) |
Bi3—Se2—Bi4xiii | 61.4 (2) | Bi1xix—Bi5—Bi1xx | 119.5 (10) |
Bi3—Se2—Bi5xiv | 126 (3) | Bi1xix—Bi5—Se1xxi | 94 (4) |
Bi3—Se2—Bi5xi | 126 (3) | Bi1xix—Bi5—Bi2xxi | 94 (4) |
Bi3—Se2—Bi5xii | 126 (3) | Bi1xix—Bi5—Se2ii | 63.5 (17) |
Bi4xi—Se2—Bi4xii | 98.9 (3) | Bi1xix—Bi5—Se2iii | 140 (6) |
Bi4xi—Se2—Bi4xiii | 98.9 (3) | Bi1xix—Bi5—Se2xxii | 63.5 (17) |
Bi4xi—Se2—Bi5xiv | 85.7 (17) | Bi1xix—Bi5—Bi3ii | 65 (2) |
Bi4xi—Se2—Bi5xi | 85.7 (17) | Bi1xix—Bi5—Bi3iii | 134 (6) |
Bi4xi—Se2—Bi5xii | 173 (3) | Bi1xix—Bi5—Bi3xxii | 65 (2) |
Bi4xii—Se2—Bi4xiii | 98.9 (3) | Bi1xix—Bi5—Bi5xviii | 94 (4) |
Bi4xii—Se2—Bi5xiv | 85.7 (17) | Bi1xx—Bi5—Se1xxi | 94 (4) |
Bi4xii—Se2—Bi5xi | 173 (3) | Bi1xx—Bi5—Bi2xxi | 94 (4) |
Bi4xii—Se2—Bi5xii | 85.7 (17) | Bi1xx—Bi5—Se2ii | 140 (6) |
Bi4xiii—Se2—Bi5xiv | 173 (3) | Bi1xx—Bi5—Se2iii | 63.5 (17) |
Bi4xiii—Se2—Bi5xi | 85.7 (17) | Bi1xx—Bi5—Se2xxii | 63.5 (17) |
Bi4xiii—Se2—Bi5xii | 85.7 (17) | Bi1xx—Bi5—Bi3ii | 134 (6) |
Bi5xiv—Se2—Bi5xi | 89 (3) | Bi1xx—Bi5—Bi3iii | 65 (2) |
Bi5xiv—Se2—Bi5xii | 89 (3) | Bi1xx—Bi5—Bi3xxii | 65 (2) |
Bi5xi—Se2—Bi5xii | 89 (3) | Bi1xx—Bi5—Bi5xviii | 94 (4) |
Bi1iv—Bi3—Bi1v | 83.9 (12) | Se1xxi—Bi5—Bi2xxi | 0.0 (5) |
Bi1iv—Bi3—Bi1vi | 83.9 (12) | Se1xxi—Bi5—Se2ii | 126 (3) |
Bi1iv—Bi3—Se2 | 50.5 (8) | Se1xxi—Bi5—Se2iii | 126 (3) |
Bi1iv—Bi3—Bi3xv | 93.9 (7) | Se1xxi—Bi5—Se2xxii | 126 (3) |
Bi1iv—Bi3—Bi3xvi | 93.9 (7) | Se1xxi—Bi5—Bi3ii | 132 (2) |
Bi1iv—Bi3—Bi3xvii | 177.1 (19) | Se1xxi—Bi5—Bi3iii | 132 (2) |
Bi1iv—Bi3—Bi4xi | 59.8 (4) | Se1xxi—Bi5—Bi3xxii | 132 (2) |
Bi1iv—Bi3—Bi4xii | 125.6 (7) | Se1xxi—Bi5—Bi5xviii | 0.0 (5) |
Bi1iv—Bi3—Bi4xiii | 125.6 (7) | Bi2xxi—Bi5—Se2ii | 126 (3) |
Bi1iv—Bi3—Bi5xiv | 44.6 (9) | Bi2xxi—Bi5—Se2iii | 126 (3) |
Bi1iv—Bi3—Bi5xi | 44.6 (9) | Bi2xxi—Bi5—Se2xxii | 126 (3) |
Bi1iv—Bi3—Bi5xii | 99 (3) | Bi2xxi—Bi5—Bi3ii | 132 (2) |
Bi1v—Bi3—Bi1vi | 83.9 (12) | Bi2xxi—Bi5—Bi3iii | 132 (2) |
Bi1v—Bi3—Se2 | 50.5 (8) | Bi2xxi—Bi5—Bi3xxii | 132 (2) |
Bi1v—Bi3—Bi3xv | 93.9 (7) | Bi2xxi—Bi5—Bi5xviii | 0.0 (5) |
Bi1v—Bi3—Bi3xvi | 177.1 (19) | Se2ii—Bi5—Se2iii | 89 (4) |
Bi1v—Bi3—Bi3xvii | 93.9 (7) | Se2ii—Bi5—Se2xxii | 89 (4) |
Bi1v—Bi3—Bi4xi | 125.6 (7) | Se2ii—Bi5—Bi3ii | 6.1 (9) |
Bi1v—Bi3—Bi4xii | 59.8 (4) | Se2ii—Bi5—Bi3iii | 85 (4) |
Bi1v—Bi3—Bi4xiii | 125.6 (7) | Se2ii—Bi5—Bi3xxii | 85 (4) |
Bi1v—Bi3—Bi5xiv | 44.6 (9) | Se2ii—Bi5—Bi5xviii | 126 (3) |
Bi1v—Bi3—Bi5xi | 99 (3) | Se2iii—Bi5—Se2xxii | 89 (4) |
Bi1v—Bi3—Bi5xii | 44.6 (9) | Se2iii—Bi5—Bi3ii | 85 (4) |
Bi1vi—Bi3—Se2 | 50.5 (8) | Se2iii—Bi5—Bi3iii | 6.1 (9) |
Bi1vi—Bi3—Bi3xv | 177.1 (19) | Se2iii—Bi5—Bi3xxii | 85 (4) |
Bi1vi—Bi3—Bi3xvi | 93.9 (7) | Se2iii—Bi5—Bi5xviii | 126 (3) |
Bi1vi—Bi3—Bi3xvii | 93.9 (7) | Se2xxii—Bi5—Bi3ii | 85 (4) |
Bi1vi—Bi3—Bi4xi | 125.6 (7) | Se2xxii—Bi5—Bi3iii | 85 (4) |
Bi1vi—Bi3—Bi4xii | 125.6 (7) | Se2xxii—Bi5—Bi3xxii | 6.1 (9) |
Bi1vi—Bi3—Bi4xiii | 59.8 (4) | Se2xxii—Bi5—Bi5xviii | 126 (3) |
Bi1vi—Bi3—Bi5xiv | 99 (3) | Bi3ii—Bi5—Bi3iii | 80 (3) |
Bi1vi—Bi3—Bi5xi | 44.6 (9) | Bi3ii—Bi5—Bi3xxii | 80 (3) |
Bi1vi—Bi3—Bi5xii | 44.6 (9) | Bi3ii—Bi5—Bi5xviii | 132 (2) |
Se2—Bi3—Bi3xv | 126.5 (13) | Bi3iii—Bi5—Bi3xxii | 80 (3) |
Se2—Bi3—Bi3xvi | 126.5 (13) | Bi3iii—Bi5—Bi5xviii | 132 (2) |
Se2—Bi3—Bi3xvii | 126.5 (13) | Bi3xxii—Bi5—Bi5xviii | 132 (2) |
Se2—Bi3—Bi4xi | 110.3 (12) | | |
Symmetry codes: (i) x−1/3, y−2/3, z+1/3; (ii) x−1/3, y+1/3, z+1/3; (iii) x+2/3, y+1/3, z+1/3; (iv) y−2/3, x−1/3, −z+2/3; (v) y+1/3, x−1/3, −z+2/3; (vi) y+1/3, x+2/3, −z+2/3; (vii) y−1, x−1, −z+1; (viii) y−1, x, −z+1; (ix) y, x, −z+1; (x) x−1/3, y−2/3, z−2/3; (xi) x−2/3, y−1/3, z−1/3; (xii) x+1/3, y−1/3, z−1/3; (xiii) x+1/3, y+2/3, z−1/3; (xiv) x−2/3, y−4/3, z−1/3; (xv) y−1/3, x−2/3, −z+1/3; (xvi) y−1/3, x+1/3, −z+1/3; (xvii) y+2/3, x+1/3, −z+1/3; (xviii) y−1/3, x+1/3, −z+4/3; (xix) y, x+1, −z+1; (xx) y+1, x+1, −z+1; (xxi) x+1/3, y+2/3, z+2/3; (xxii) x+2/3, y+4/3, z+1/3. |
Crystal data top
Bi2.318Se2.682 | V = 425.24 (3) Å3 |
Mr = 696.19 | Z = 3 |
Trigonal, R3m | F(000) = 851 |
Hall symbol: -R 3 2" | Dx = 8.153 Mg m−3 |
a = 4.14006 (10) Å | Cu Kα radiation |
c = 28.6474 (12) Å | T = 293 K |
Data collection top
G670 diffractometer | 2θmin = 4.003°, 2θmax = 99.992° |
Refinement top
Rp = 0.048 | 0 restraints |
Rwp = 0.069 | 1 constraint |
Rexp = 0.004 | Weighting scheme based on measured s.u.'s |
R(F) = 0.092 | (Δ/σ)max = 0.028 |
9600 data points | Background function: 10 Legendre polynoms |
Profile function: Pseudo-Voigt | Preferred orientation correction: March & Dollase |
17 parameters | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Bi1 | 0 | 0 | 0.40045 | 0.0228* | |
Se1 | 0 | 0 | 0 | 0.0246* | 0.87 |
Bi2 | 0 | 0 | 0 | 0.0246* | 0.13 |
Se2 | 0 | 0 | 0.20997 | 0.0273* | 0.906 |
Bi3 | 0 | 0 | 0.20997 | 0.0273* | 0.094 |
Geometric parameters (Å, º) top
Bi1—Bi2i | 3.0676 (2) | Bi1—Bi3v | 2.8827 (1) |
Bi1—Bi2ii | 3.0676 (1) | Bi1—Bi3vi | 2.8827 (2) |
Bi1—Bi2iii | 3.0676 (2) | Se1—Bi2 | 0 |
Bi1—Se2iv | 2.8827 (2) | Se2—Bi3 | 0 |
Bi1—Se2v | 2.8827 (1) | Bi3—Bi3vii | 3.4452 (2) |
Bi1—Se2vi | 2.8827 (2) | Bi3—Bi3viii | 3.4452 (1) |
Bi1—Bi3iv | 2.8827 (2) | Bi3—Bi3ix | 3.4452 (2) |
| | | |
Bi2i—Bi1—Bi2ii | 84.878 (2) | Bi1xi—Bi2—Bi1xii | 84.878 (2) |
Bi2i—Bi1—Bi2iii | 84.878 (3) | Bi1xi—Bi2—Bi1vii | 95.122 (2) |
Bi2i—Bi1—Se2iv | 91.565 (3) | Bi1xi—Bi2—Bi1viii | 180.0 (5) |
Bi2i—Bi1—Se2v | 91.565 (2) | Bi1xi—Bi2—Bi1ix | 95.122 (2) |
Bi2i—Bi1—Se2vi | 175.17 | Bi1xi—Bi2—Se1 | 0 |
Bi2i—Bi1—Bi3iv | 91.565 (3) | Bi1xii—Bi2—Bi1vii | 180.0 (5) |
Bi2i—Bi1—Bi3v | 91.565 (2) | Bi1xii—Bi2—Bi1viii | 95.122 (2) |
Bi2i—Bi1—Bi3vi | 175.17 | Bi1xii—Bi2—Bi1ix | 95.122 (3) |
Bi2ii—Bi1—Bi2iii | 84.878 (2) | Bi1xii—Bi2—Se1 | 0 |
Bi2ii—Bi1—Se2iv | 91.565 (2) | Bi1vii—Bi2—Bi1viii | 84.878 (2) |
Bi2ii—Bi1—Se2v | 175.17 | Bi1vii—Bi2—Bi1ix | 84.878 (3) |
Bi2ii—Bi1—Se2vi | 91.565 (2) | Bi1vii—Bi2—Se1 | 0 |
Bi2ii—Bi1—Bi3iv | 91.565 (2) | Bi1viii—Bi2—Bi1ix | 84.878 (2) |
Bi2ii—Bi1—Bi3v | 175.17 | Bi1viii—Bi2—Se1 | 0 |
Bi2ii—Bi1—Bi3vi | 91.565 (2) | Bi1ix—Bi2—Se1 | 0 |
Bi2iii—Bi1—Se2iv | 175.17 | Bi1iv—Se2—Bi1v | 91.795 (2) |
Bi2iii—Bi1—Se2v | 91.565 (2) | Bi1iv—Se2—Bi1vi | 91.795 (3) |
Bi2iii—Bi1—Se2vi | 91.565 (3) | Bi1iv—Se2—Bi3 | 0 |
Bi2iii—Bi1—Bi3iv | 175.17 | Bi1v—Se2—Bi1vi | 91.795 (2) |
Bi2iii—Bi1—Bi3v | 91.565 (2) | Bi1v—Se2—Bi3 | 0 |
Bi2iii—Bi1—Bi3vi | 91.565 (3) | Bi1vi—Se2—Bi3 | 0 |
Se2iv—Bi1—Se2v | 91.795 (2) | Bi1iv—Bi3—Bi1v | 91.795 (2) |
Se2iv—Bi1—Se2vi | 91.795 (3) | Bi1iv—Bi3—Bi1vi | 91.795 (3) |
Se2iv—Bi1—Bi3iv | 0.0 (5) | Bi1iv—Bi3—Se2 | 0 |
Se2iv—Bi1—Bi3v | 91.795 (2) | Bi1iv—Bi3—Bi3vii | 96.598 (3) |
Se2iv—Bi1—Bi3vi | 91.795 (3) | Bi1iv—Bi3—Bi3viii | 96.598 (2) |
Se2v—Bi1—Se2vi | 91.795 (2) | Bi1iv—Bi3—Bi3ix | 167.9169 (1) |
Se2v—Bi1—Bi3iv | 91.795 (2) | Bi1v—Bi3—Bi1vi | 91.795 (2) |
Se2v—Bi1—Bi3v | 0.0 (5) | Bi1v—Bi3—Se2 | 0 |
Se2v—Bi1—Bi3vi | 91.795 (2) | Bi1v—Bi3—Bi3vii | 96.598 (2) |
Se2vi—Bi1—Bi3iv | 91.795 (3) | Bi1v—Bi3—Bi3viii | 167.92 |
Se2vi—Bi1—Bi3v | 91.795 (2) | Bi1v—Bi3—Bi3ix | 96.598 (2) |
Se2vi—Bi1—Bi3vi | 0.0 (5) | Bi1vi—Bi3—Se2 | 0 |
Bi3iv—Bi1—Bi3v | 91.795 (2) | Bi1vi—Bi3—Bi3vii | 167.9169 (1) |
Bi3iv—Bi1—Bi3vi | 91.795 (3) | Bi1vi—Bi3—Bi3viii | 96.598 (2) |
Bi3v—Bi1—Bi3vi | 91.795 (2) | Bi1vi—Bi3—Bi3ix | 96.598 (3) |
Bi1x—Bi2—Bi1xi | 84.878 (2) | Se2—Bi3—Bi3vii | 0 |
Bi1x—Bi2—Bi1xii | 84.878 (3) | Se2—Bi3—Bi3viii | 0 |
Bi1x—Bi2—Bi1vii | 95.122 (3) | Se2—Bi3—Bi3ix | 0 |
Bi1x—Bi2—Bi1viii | 95.122 (2) | Bi3vii—Bi3—Bi3viii | 73.862 (2) |
Bi1x—Bi2—Bi1ix | 180.0 (5) | Bi3vii—Bi3—Bi3ix | 73.862 (3) |
Bi1x—Bi2—Se1 | 0 | Bi3viii—Bi3—Bi3ix | 73.862 (2) |
Symmetry codes: (i) x−1/3, y−2/3, z+1/3; (ii) x−1/3, y+1/3, z+1/3; (iii) x+2/3, y+1/3, z+1/3; (iv) y−2/3, x−1/3, −z+2/3; (v) y+1/3, x−1/3, −z+2/3; (vi) y+1/3, x+2/3, −z+2/3; (vii) y−1/3, x−2/3, −z+1/3; (viii) y−1/3, x+1/3, −z+1/3; (ix) y+2/3, x+1/3, −z+1/3; (x) x−2/3, y−1/3, z−1/3; (xi) x+1/3, y−1/3, z−1/3; (xii) x+1/3, y+2/3, z−1/3. |
Crystal data top
Bi2.261Se2.740 | V = 425.24 (3) Å3 |
Mr = 688.86 | Z = 3 |
Trigonal, R3m | F(000) = 842 |
Hall symbol: -R 3 2" | Dx = 8.081 Mg m−3 |
a = 4.14004 (10) Å | Cu Kα radiation |
c = 28.6479 (11) Å | T = 293 K |
Data collection top
G670 diffractometer | 2θmin = 4.003°, 2θmax = 99.992° |
Refinement top
Rp = 0.046 | 0 restraints |
Rwp = 0.067 | 1 constraint |
Rexp = 0.004 | Weighting scheme based on measured s.u.'s |
R(F) = 0.085 | (Δ/σ)max = 0.046 |
9600 data points | Background function: 10 Legendre polynoms |
Profile function: Pseudo-Voigt | Preferred orientation correction: March & Dollase |
18 parameters | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Bi1 | 0 | 0 | 0.40034 | 0.0225* | 0.974 |
Se1 | 0 | 0 | 0 | 0.0243* | 0.92 |
Bi2 | 0 | 0 | 0 | 0.0243* | 0.08 |
Se2 | 0 | 0 | 0.2122 | 0.0268* | 0.91 |
Bi3 | 0 | 0 | 0.198 | 0.0268* | 0.09 |
Bi4 | 0 | 0 | 0.5 | 0.0268* | 0.015 |
Bi5 | 0.333333 | 0.666667 | 0.606 | 0.0268* | 0.019 |
Geometric parameters (Å, º) top
Bi1—Bi2i | 3.0656 (2) | Se2—Bi3 | 0.4068 (1) |
Bi1—Bi2ii | 3.0656 (1) | Se2—Bi4xi | 2.7230 (1) |
Bi1—Bi2iii | 3.0656 (2) | Se2—Bi4xii | 2.7230 (1) |
Bi1—Se2iv | 2.8492 (1) | Se2—Bi4xiii | 2.7230 (1) |
Bi1—Se2v | 2.8492 (1) | Se2—Bi5xiv | 2.9519 (2) |
Bi1—Se2vi | 2.8492 (1) | Se2—Bi5xi | 2.9520 (1) |
Bi1—Bi3iv | 3.0895 (2) | Se2—Bi5xii | 2.9519 (2) |
Bi1—Bi3v | 3.0895 (1) | Bi3—Bi3xv | 2.9894 (2) |
Bi1—Bi3vi | 3.0895 (2) | Bi3—Bi3xvi | 2.9894 (1) |
Bi1—Bi4 | 2.8551 (2) | Bi3—Bi3xvii | 2.9894 (2) |
Bi1—Bi5vii | 2.3971 (2) | Bi3—Bi4xi | 2.5532 (2) |
Bi1—Bi5viii | 2.3971 (1) | Bi3—Bi4xii | 2.5532 (1) |
Bi1—Bi5ix | 2.3971 (2) | Bi3—Bi4xiii | 2.5532 (2) |
Se1—Bi2 | 0 | Bi3—Bi5xiv | 3.2076 (2) |
Se1—Bi5x | 1.7380 (1) | Bi3—Bi5xi | 3.2076 (1) |
Se1—Bi5iv | 1.7380 (1) | Bi3—Bi5xii | 3.2076 (2) |
Bi2—Bi5x | 1.7380 (1) | Bi5—Bi5xviii | 3.4760 (3) |
Bi2—Bi5iv | 1.7380 (1) | | |
| | | |
Bi2i—Bi1—Bi2ii | 84.944 (2) | Se2—Bi3—Bi4xii | 110.5831 (8) |
Bi2i—Bi1—Bi2iii | 84.944 (3) | Se2—Bi3—Bi4xiii | 110.5831 (10) |
Bi2i—Bi1—Se2iv | 90.787 (2) | Se2—Bi3—Bi5xiv | 48.1745 (15) |
Bi2i—Bi1—Se2v | 90.787 (2) | Se2—Bi3—Bi5xi | 48.1745 (12) |
Bi2i—Bi1—Se2vi | 174.2 | Se2—Bi3—Bi5xii | 48.1745 (15) |
Bi2i—Bi1—Bi3iv | 95.458 (3) | Bi3xv—Bi3—Bi3xvi | 87.650 (2) |
Bi2i—Bi1—Bi3v | 95.458 (2) | Bi3xv—Bi3—Bi3xvii | 87.650 (3) |
Bi2i—Bi1—Bi3vi | 179.45 | Bi3xv—Bi3—Bi4xi | 54.1684 (11) |
Bi2i—Bi1—Bi4 | 128.7678 (15) | Bi3xv—Bi3—Bi4xii | 54.1684 (17) |
Bi2i—Bi1—Bi5vii | 34.4225 (12) | Bi3xv—Bi3—Bi4xiii | 122.507 (2) |
Bi2i—Bi1—Bi5viii | 109.9549 (16) | Bi3xv—Bi3—Bi5xiv | 78.735 (3) |
Bi2i—Bi1—Bi5ix | 109.9549 (16) | Bi3xv—Bi3—Bi5xi | 134.2991 (17) |
Bi2ii—Bi1—Bi2iii | 84.944 (2) | Bi3xv—Bi3—Bi5xii | 134.2992 (11) |
Bi2ii—Bi1—Se2iv | 90.787 (2) | Bi3xvi—Bi3—Bi3xvii | 87.650 (2) |
Bi2ii—Bi1—Se2v | 174.2 | Bi3xvi—Bi3—Bi4xi | 54.1684 (16) |
Bi2ii—Bi1—Se2vi | 90.787 (2) | Bi3xvi—Bi3—Bi4xii | 122.5074 (19) |
Bi2ii—Bi1—Bi3iv | 95.458 (2) | Bi3xvi—Bi3—Bi4xiii | 54.1684 (16) |
Bi2ii—Bi1—Bi3v | 179.45 | Bi3xvi—Bi3—Bi5xiv | 134.2991 (17) |
Bi2ii—Bi1—Bi3vi | 95.458 (2) | Bi3xvi—Bi3—Bi5xi | 78.735 (2) |
Bi2ii—Bi1—Bi4 | 128.7678 (12) | Bi3xvi—Bi3—Bi5xii | 134.2991 (17) |
Bi2ii—Bi1—Bi5vii | 109.9549 (16) | Bi3xvii—Bi3—Bi4xi | 122.507 (2) |
Bi2ii—Bi1—Bi5viii | 34.4225 (10) | Bi3xvii—Bi3—Bi4xii | 54.1684 (17) |
Bi2ii—Bi1—Bi5ix | 109.9549 (16) | Bi3xvii—Bi3—Bi4xiii | 54.1684 (11) |
Bi2iii—Bi1—Se2iv | 174.2 | Bi3xvii—Bi3—Bi5xiv | 134.2992 (11) |
Bi2iii—Bi1—Se2v | 90.787 (2) | Bi3xvii—Bi3—Bi5xi | 134.2991 (17) |
Bi2iii—Bi1—Se2vi | 90.787 (2) | Bi3xvii—Bi3—Bi5xii | 78.735 (3) |
Bi2iii—Bi1—Bi3iv | 179.45 | Bi4xi—Bi3—Bi4xii | 108.3368 (19) |
Bi2iii—Bi1—Bi3v | 95.458 (2) | Bi4xi—Bi3—Bi4xiii | 108.337 (2) |
Bi2iii—Bi1—Bi3vi | 95.458 (3) | Bi4xi—Bi3—Bi5xiv | 83.433 (2) |
Bi2iii—Bi1—Bi4 | 128.7678 (15) | Bi4xi—Bi3—Bi5xi | 83.4334 (19) |
Bi2iii—Bi1—Bi5vii | 109.9549 (16) | Bi4xi—Bi3—Bi5xii | 158.7576 (5) |
Bi2iii—Bi1—Bi5viii | 109.9549 (16) | Bi4xii—Bi3—Bi4xiii | 108.3368 (19) |
Bi2iii—Bi1—Bi5ix | 34.4225 (12) | Bi4xii—Bi3—Bi5xiv | 83.4335 (19) |
Se2iv—Bi1—Se2v | 93.194 (2) | Bi4xii—Bi3—Bi5xi | 158.7576 (4) |
Se2iv—Bi1—Se2vi | 93.194 (2) | Bi4xii—Bi3—Bi5xii | 83.4335 (19) |
Se2iv—Bi1—Bi3iv | 6.3421 (1) | Bi4xiii—Bi3—Bi5xiv | 158.7576 (5) |
Se2iv—Bi1—Bi3v | 88.838 (2) | Bi4xiii—Bi3—Bi5xi | 83.4334 (19) |
Se2iv—Bi1—Bi3vi | 88.838 (2) | Bi4xiii—Bi3—Bi5xii | 83.433 (2) |
Se2iv—Bi1—Bi4 | 57.0275 (14) | Bi5xiv—Bi3—Bi5xi | 80.383 (2) |
Se2iv—Bi1—Bi5vii | 67.8506 (16) | Bi5xiv—Bi3—Bi5xii | 80.383 (3) |
Se2iv—Bi1—Bi5viii | 67.8505 (17) | Bi5xi—Bi3—Bi5xii | 80.383 (2) |
Se2iv—Bi1—Bi5ix | 151.3728 (11) | Bi1—Bi4—Bi1ix | 180.0 (5) |
Se2v—Bi1—Se2vi | 93.194 (2) | Bi1—Bi4—Se2i | 118.6227 (13) |
Se2v—Bi1—Bi3iv | 88.838 (2) | Bi1—Bi4—Se2ii | 118.6227 (10) |
Se2v—Bi1—Bi3v | 6.34 | Bi1—Bi4—Se2iii | 118.6227 (13) |
Se2v—Bi1—Bi3vi | 88.838 (2) | Bi1—Bi4—Se2iv | 61.3773 (13) |
Se2v—Bi1—Bi4 | 57.0275 (11) | Bi1—Bi4—Se2v | 61.3773 (10) |
Se2v—Bi1—Bi5vii | 67.8505 (17) | Bi1—Bi4—Se2vi | 61.3773 (13) |
Se2v—Bi1—Bi5viii | 151.3728 (9) | Bi1—Bi4—Bi3i | 110.5832 (10) |
Se2v—Bi1—Bi5ix | 67.8505 (17) | Bi1—Bi4—Bi3ii | 110.5832 (8) |
Se2vi—Bi1—Bi3iv | 88.838 (2) | Bi1—Bi4—Bi3iii | 110.5832 (10) |
Se2vi—Bi1—Bi3v | 88.838 (2) | Bi1—Bi4—Bi3iv | 69.4168 (10) |
Se2vi—Bi1—Bi3vi | 6.3421 (1) | Bi1—Bi4—Bi3v | 69.4168 (8) |
Se2vi—Bi1—Bi4 | 57.0275 (14) | Bi1—Bi4—Bi3vi | 69.4168 (10) |
Se2vi—Bi1—Bi5vii | 151.3728 (11) | Bi1ix—Bi4—Se2i | 61.3773 (13) |
Se2vi—Bi1—Bi5viii | 67.8505 (17) | Bi1ix—Bi4—Se2ii | 61.3773 (10) |
Se2vi—Bi1—Bi5ix | 67.8506 (16) | Bi1ix—Bi4—Se2iii | 61.3773 (13) |
Bi3iv—Bi1—Bi3v | 84.138 (2) | Bi1ix—Bi4—Se2iv | 118.6227 (13) |
Bi3iv—Bi1—Bi3vi | 84.138 (3) | Bi1ix—Bi4—Se2v | 118.6227 (10) |
Bi3iv—Bi1—Bi4 | 50.6853 (15) | Bi1ix—Bi4—Se2vi | 118.6227 (13) |
Bi3iv—Bi1—Bi5vii | 70.2619 (16) | Bi1ix—Bi4—Bi3i | 69.4168 (10) |
Bi3iv—Bi1—Bi5viii | 70.2619 (16) | Bi1ix—Bi4—Bi3ii | 69.4168 (8) |
Bi3iv—Bi1—Bi5ix | 145.0307 (12) | Bi1ix—Bi4—Bi3iii | 69.4168 (10) |
Bi3v—Bi1—Bi3vi | 84.138 (2) | Bi1ix—Bi4—Bi3iv | 110.5832 (10) |
Bi3v—Bi1—Bi4 | 50.6853 (12) | Bi1ix—Bi4—Bi3v | 110.5832 (8) |
Bi3v—Bi1—Bi5vii | 70.2618 (15) | Bi1ix—Bi4—Bi3vi | 110.5832 (10) |
Bi3v—Bi1—Bi5viii | 145.0307 (10) | Se2i—Bi4—Se2ii | 98.962 (2) |
Bi3v—Bi1—Bi5ix | 70.2618 (15) | Se2i—Bi4—Se2iii | 98.962 (2) |
Bi3vi—Bi1—Bi4 | 50.6853 (15) | Se2i—Bi4—Se2iv | 81.038 (2) |
Bi3vi—Bi1—Bi5vii | 145.0307 (12) | Se2i—Bi4—Se2v | 81.038 (2) |
Bi3vi—Bi1—Bi5viii | 70.2619 (16) | Se2i—Bi4—Se2vi | 180.0 (5) |
Bi3vi—Bi1—Bi5ix | 70.2619 (16) | Se2i—Bi4—Bi3i | 8.0395 (3) |
Bi4—Bi1—Bi5vii | 94.3454 (2) | Se2i—Bi4—Bi3ii | 104.0320 (19) |
Bi4—Bi1—Bi5viii | 94.3454 (2) | Se2i—Bi4—Bi3iii | 104.032 (2) |
Bi4—Bi1—Bi5ix | 94.3454 (2) | Se2i—Bi4—Bi3iv | 75.968 (2) |
Bi5vii—Bi1—Bi5viii | 119.432 (2) | Se2i—Bi4—Bi3v | 75.9680 (19) |
Bi5vii—Bi1—Bi5ix | 119.4318 (16) | Se2i—Bi4—Bi3vi | 171.9605 (3) |
Bi5viii—Bi1—Bi5ix | 119.432 (2) | Se2ii—Bi4—Se2iii | 98.962 (2) |
Bi2—Se1—Bi5x | 0 | Se2ii—Bi4—Se2iv | 81.038 (2) |
Bi2—Se1—Bi5iv | 0 | Se2ii—Bi4—Se2v | 180.0 (5) |
Bi5x—Se1—Bi5iv | 180.0 (5) | Se2ii—Bi4—Se2vi | 81.038 (2) |
Bi1xi—Bi2—Bi1xii | 84.944 (2) | Se2ii—Bi4—Bi3i | 104.0320 (19) |
Bi1xi—Bi2—Bi1xiii | 84.944 (3) | Se2ii—Bi4—Bi3ii | 8.0395 (2) |
Bi1xi—Bi2—Bi1xv | 95.056 (3) | Se2ii—Bi4—Bi3iii | 104.0320 (19) |
Bi1xi—Bi2—Bi1xvi | 95.056 (2) | Se2ii—Bi4—Bi3iv | 75.9680 (19) |
Bi1xi—Bi2—Bi1xvii | 180.0 (5) | Se2ii—Bi4—Bi3v | 171.9605 (2) |
Bi1xi—Bi2—Se1 | 0 | Se2ii—Bi4—Bi3vi | 75.9680 (19) |
Bi1xi—Bi2—Bi5x | 128.7678 (15) | Se2iii—Bi4—Se2iv | 180.0 (5) |
Bi1xi—Bi2—Bi5iv | 51.2322 (15) | Se2iii—Bi4—Se2v | 81.038 (2) |
Bi1xii—Bi2—Bi1xiii | 84.944 (2) | Se2iii—Bi4—Se2vi | 81.038 (2) |
Bi1xii—Bi2—Bi1xv | 95.056 (2) | Se2iii—Bi4—Bi3i | 104.032 (2) |
Bi1xii—Bi2—Bi1xvi | 180.0 (5) | Se2iii—Bi4—Bi3ii | 104.0320 (19) |
Bi1xii—Bi2—Bi1xvii | 95.056 (2) | Se2iii—Bi4—Bi3iii | 8.0395 (3) |
Bi1xii—Bi2—Se1 | 0 | Se2iii—Bi4—Bi3iv | 171.9604 (3) |
Bi1xii—Bi2—Bi5x | 128.7679 (12) | Se2iii—Bi4—Bi3v | 75.9680 (19) |
Bi1xii—Bi2—Bi5iv | 51.2321 (12) | Se2iii—Bi4—Bi3vi | 75.968 (2) |
Bi1xiii—Bi2—Bi1xv | 180.0 (5) | Se2iv—Bi4—Se2v | 98.962 (2) |
Bi1xiii—Bi2—Bi1xvi | 95.056 (2) | Se2iv—Bi4—Se2vi | 98.962 (2) |
Bi1xiii—Bi2—Bi1xvii | 95.056 (3) | Se2iv—Bi4—Bi3i | 75.968 (2) |
Bi1xiii—Bi2—Se1 | 0 | Se2iv—Bi4—Bi3ii | 75.9680 (19) |
Bi1xiii—Bi2—Bi5x | 128.7678 (15) | Se2iv—Bi4—Bi3iii | 171.9605 (3) |
Bi1xiii—Bi2—Bi5iv | 51.2322 (15) | Se2iv—Bi4—Bi3iv | 8.0395 (3) |
Bi1xv—Bi2—Bi1xvi | 84.944 (2) | Se2iv—Bi4—Bi3v | 104.0320 (19) |
Bi1xv—Bi2—Bi1xvii | 84.944 (3) | Se2iv—Bi4—Bi3vi | 104.032 (2) |
Bi1xv—Bi2—Se1 | 0 | Se2v—Bi4—Se2vi | 98.962 (2) |
Bi1xv—Bi2—Bi5x | 51.2322 (15) | Se2v—Bi4—Bi3i | 75.9680 (19) |
Bi1xv—Bi2—Bi5iv | 128.7678 (15) | Se2v—Bi4—Bi3ii | 171.9605 (2) |
Bi1xvi—Bi2—Bi1xvii | 84.944 (2) | Se2v—Bi4—Bi3iii | 75.9680 (19) |
Bi1xvi—Bi2—Se1 | 0 | Se2v—Bi4—Bi3iv | 104.0320 (19) |
Bi1xvi—Bi2—Bi5x | 51.2321 (12) | Se2v—Bi4—Bi3v | 8.0395 (2) |
Bi1xvi—Bi2—Bi5iv | 128.7679 (12) | Se2v—Bi4—Bi3vi | 104.0320 (19) |
Bi1xvii—Bi2—Se1 | 0 | Se2vi—Bi4—Bi3i | 171.9605 (3) |
Bi1xvii—Bi2—Bi5x | 51.2322 (15) | Se2vi—Bi4—Bi3ii | 75.9680 (19) |
Bi1xvii—Bi2—Bi5iv | 128.7678 (15) | Se2vi—Bi4—Bi3iii | 75.968 (2) |
Se1—Bi2—Bi5x | 0 | Se2vi—Bi4—Bi3iv | 104.032 (2) |
Se1—Bi2—Bi5iv | 0 | Se2vi—Bi4—Bi3v | 104.0320 (19) |
Bi5x—Bi2—Bi5iv | 180.0 (5) | Se2vi—Bi4—Bi3vi | 8.0395 (3) |
Bi1iv—Se2—Bi1v | 93.194 (2) | Bi3i—Bi4—Bi3ii | 108.3367 (19) |
Bi1iv—Se2—Bi1vi | 93.194 (2) | Bi3i—Bi4—Bi3iii | 108.337 (2) |
Bi1iv—Se2—Bi3 | 122.9725 (14) | Bi3i—Bi4—Bi3iv | 71.663 (2) |
Bi1iv—Se2—Bi4xi | 61.595 (3) | Bi3i—Bi4—Bi3v | 71.6633 (19) |
Bi1iv—Se2—Bi4xii | 128.9701 (18) | Bi3i—Bi4—Bi3vi | 180.0 (5) |
Bi1iv—Se2—Bi4xiii | 128.9701 (12) | Bi3ii—Bi4—Bi3iii | 108.3367 (19) |
Bi1iv—Se2—Bi5xiv | 48.7750 (11) | Bi3ii—Bi4—Bi3iv | 71.6633 (19) |
Bi1iv—Se2—Bi5xi | 48.7751 (17) | Bi3ii—Bi4—Bi3v | 180.0 (5) |
Bi1iv—Se2—Bi5xii | 111.096 (3) | Bi3ii—Bi4—Bi3vi | 71.6633 (19) |
Bi1v—Se2—Bi1vi | 93.194 (2) | Bi3iii—Bi4—Bi3iv | 180.0 (5) |
Bi1v—Se2—Bi3 | 122.9725 (11) | Bi3iii—Bi4—Bi3v | 71.6633 (19) |
Bi1v—Se2—Bi4xi | 128.9701 (18) | Bi3iii—Bi4—Bi3vi | 71.663 (2) |
Bi1v—Se2—Bi4xii | 61.595 (2) | Bi3iv—Bi4—Bi3v | 108.3367 (19) |
Bi1v—Se2—Bi4xiii | 128.9701 (18) | Bi3iv—Bi4—Bi3vi | 108.337 (2) |
Bi1v—Se2—Bi5xiv | 48.7751 (17) | Bi3v—Bi4—Bi3vi | 108.3367 (19) |
Bi1v—Se2—Bi5xi | 111.096 (2) | Bi1ix—Bi5—Bi1xix | 119.432 (2) |
Bi1v—Se2—Bi5xii | 48.7751 (17) | Bi1ix—Bi5—Bi1xx | 119.4318 (16) |
Bi1vi—Se2—Bi3 | 122.9725 (14) | Bi1ix—Bi5—Se1xxi | 94.3453 (2) |
Bi1vi—Se2—Bi4xi | 128.9701 (12) | Bi1ix—Bi5—Bi2xxi | 94.3453 (2) |
Bi1vi—Se2—Bi4xii | 128.9701 (18) | Bi1ix—Bi5—Se2ii | 63.3744 (14) |
Bi1vi—Se2—Bi4xiii | 61.595 (3) | Bi1ix—Bi5—Se2iii | 63.3744 (16) |
Bi1vi—Se2—Bi5xiv | 111.096 (3) | Bi1ix—Bi5—Se2xxii | 139.7233 (17) |
Bi1vi—Se2—Bi5xi | 48.7751 (17) | Bi1ix—Bi5—Bi3ii | 65.0362 (13) |
Bi1vi—Se2—Bi5xii | 48.7750 (11) | Bi1ix—Bi5—Bi3iii | 65.0361 (14) |
Bi3—Se2—Bi4xi | 61.3773 (13) | Bi1ix—Bi5—Bi3xxii | 133.8291 (17) |
Bi3—Se2—Bi4xii | 61.3773 (10) | Bi1ix—Bi5—Bi5xviii | 94.3453 (2) |
Bi3—Se2—Bi4xiii | 61.3773 (13) | Bi1xix—Bi5—Bi1xx | 119.432 (2) |
Bi3—Se2—Bi5xiv | 125.9314 (14) | Bi1xix—Bi5—Se1xxi | 94.3454 (2) |
Bi3—Se2—Bi5xi | 125.9313 (11) | Bi1xix—Bi5—Bi2xxi | 94.3454 (2) |
Bi3—Se2—Bi5xii | 125.9314 (14) | Bi1xix—Bi5—Se2ii | 63.3744 (16) |
Bi4xi—Se2—Bi4xii | 98.962 (2) | Bi1xix—Bi5—Se2iii | 139.7233 (13) |
Bi4xi—Se2—Bi4xiii | 98.962 (2) | Bi1xix—Bi5—Se2xxii | 63.3744 (16) |
Bi4xi—Se2—Bi5xiv | 85.740 (2) | Bi1xix—Bi5—Bi3ii | 65.0362 (15) |
Bi4xi—Se2—Bi5xi | 85.740 (2) | Bi1xix—Bi5—Bi3iii | 133.8292 (14) |
Bi4xi—Se2—Bi5xii | 172.6913 (2) | Bi1xix—Bi5—Bi3xxii | 65.0362 (15) |
Bi4xii—Se2—Bi4xiii | 98.962 (2) | Bi1xix—Bi5—Bi5xviii | 94.3455 (2) |
Bi4xii—Se2—Bi5xiv | 85.740 (2) | Bi1xx—Bi5—Se1xxi | 94.3453 (2) |
Bi4xii—Se2—Bi5xi | 172.6914 (1) | Bi1xx—Bi5—Bi2xxi | 94.3453 (2) |
Bi4xii—Se2—Bi5xii | 85.740 (2) | Bi1xx—Bi5—Se2ii | 139.7233 (17) |
Bi4xiii—Se2—Bi5xiv | 172.6913 (2) | Bi1xx—Bi5—Se2iii | 63.3744 (16) |
Bi4xiii—Se2—Bi5xi | 85.740 (2) | Bi1xx—Bi5—Se2xxii | 63.3744 (14) |
Bi4xiii—Se2—Bi5xii | 85.740 (2) | Bi1xx—Bi5—Bi3ii | 133.8291 (17) |
Bi5xiv—Se2—Bi5xi | 89.053 (2) | Bi1xx—Bi5—Bi3iii | 65.0362 (14) |
Bi5xiv—Se2—Bi5xii | 89.053 (3) | Bi1xx—Bi5—Bi3xxii | 65.0362 (13) |
Bi5xi—Se2—Bi5xii | 89.053 (2) | Bi1xx—Bi5—Bi5xviii | 94.3453 (2) |
Bi1iv—Bi3—Bi1v | 84.138 (2) | Se1xxi—Bi5—Bi2xxi | 0.0 (5) |
Bi1iv—Bi3—Bi1vi | 84.138 (3) | Se1xxi—Bi5—Se2ii | 125.9314 (14) |
Bi1iv—Bi3—Se2 | 50.6853 (15) | Se1xxi—Bi5—Se2iii | 125.9312 (11) |
Bi1iv—Bi3—Bi3xv | 94.082 (3) | Se1xxi—Bi5—Se2xxii | 125.9314 (14) |
Bi1iv—Bi3—Bi3xvi | 94.082 (2) | Se1xxi—Bi5—Bi3ii | 131.8256 (15) |
Bi1iv—Bi3—Bi3xvii | 177.59 | Se1xxi—Bi5—Bi3iii | 131.8254 (12) |
Bi1iv—Bi3—Bi4xi | 59.898 (2) | Se1xxi—Bi5—Bi3xxii | 131.8256 (15) |
Bi1iv—Bi3—Bi4xii | 125.7952 (16) | Se1xxi—Bi5—Bi5xviii | 0.0 (5) |
Bi1iv—Bi3—Bi4xiii | 125.7952 (11) | Bi2xxi—Bi5—Se2ii | 125.9314 (14) |
Bi1iv—Bi3—Bi5xiv | 44.7019 (11) | Bi2xxi—Bi5—Se2iii | 125.9312 (11) |
Bi1iv—Bi3—Bi5xi | 44.7020 (17) | Bi2xxi—Bi5—Se2xxii | 125.9314 (14) |
Bi1iv—Bi3—Bi5xii | 98.860 (3) | Bi2xxi—Bi5—Bi3ii | 131.8256 (15) |
Bi1v—Bi3—Bi1vi | 84.138 (2) | Bi2xxi—Bi5—Bi3iii | 131.8254 (12) |
Bi1v—Bi3—Se2 | 50.6853 (12) | Bi2xxi—Bi5—Bi3xxii | 131.8256 (15) |
Bi1v—Bi3—Bi3xv | 94.082 (2) | Bi2xxi—Bi5—Bi5xviii | 0.0 (5) |
Bi1v—Bi3—Bi3xvi | 177.59 | Se2ii—Bi5—Se2iii | 89.053 (2) |
Bi1v—Bi3—Bi3xvii | 94.082 (2) | Se2ii—Bi5—Se2xxii | 89.053 (3) |
Bi1v—Bi3—Bi4xi | 125.7952 (16) | Se2ii—Bi5—Bi3ii | 5.89 |
Bi1v—Bi3—Bi4xii | 59.898 (2) | Se2ii—Bi5—Bi3iii | 84.858 (2) |
Bi1v—Bi3—Bi4xiii | 125.7952 (16) | Se2ii—Bi5—Bi3xxii | 84.858 (3) |
Bi1v—Bi3—Bi5xiv | 44.7020 (17) | Se2ii—Bi5—Bi5xviii | 125.9314 (14) |
Bi1v—Bi3—Bi5xi | 98.860 (2) | Se2iii—Bi5—Se2xxii | 89.053 (2) |
Bi1v—Bi3—Bi5xii | 44.7020 (17) | Se2iii—Bi5—Bi3ii | 84.858 (2) |
Bi1vi—Bi3—Se2 | 50.6853 (15) | Se2iii—Bi5—Bi3iii | 5.89 |
Bi1vi—Bi3—Bi3xv | 177.59 | Se2iii—Bi5—Bi3xxii | 84.858 (2) |
Bi1vi—Bi3—Bi3xvi | 94.082 (2) | Se2iii—Bi5—Bi5xviii | 125.9312 (11) |
Bi1vi—Bi3—Bi3xvii | 94.082 (3) | Se2xxii—Bi5—Bi3ii | 84.858 (3) |
Bi1vi—Bi3—Bi4xi | 125.7952 (11) | Se2xxii—Bi5—Bi3iii | 84.858 (2) |
Bi1vi—Bi3—Bi4xii | 125.7952 (16) | Se2xxii—Bi5—Bi3xxii | 5.89 |
Bi1vi—Bi3—Bi4xiii | 59.898 (2) | Se2xxii—Bi5—Bi5xviii | 125.9314 (14) |
Bi1vi—Bi3—Bi5xiv | 98.860 (3) | Bi3ii—Bi5—Bi3iii | 80.383 (2) |
Bi1vi—Bi3—Bi5xi | 44.7020 (17) | Bi3ii—Bi5—Bi3xxii | 80.383 (3) |
Bi1vi—Bi3—Bi5xii | 44.7019 (11) | Bi3ii—Bi5—Bi5xviii | 131.8256 (15) |
Se2—Bi3—Bi3xv | 126.9095 (14) | Bi3iii—Bi5—Bi3xxii | 80.383 (2) |
Se2—Bi3—Bi3xvi | 126.9095 (11) | Bi3iii—Bi5—Bi5xviii | 131.8254 (12) |
Se2—Bi3—Bi3xvii | 126.9095 (14) | Bi3xxii—Bi5—Bi5xviii | 131.8256 (15) |
Se2—Bi3—Bi4xi | 110.5831 (10) | | |
Symmetry codes: (i) x−1/3, y−2/3, z+1/3; (ii) x−1/3, y+1/3, z+1/3; (iii) x+2/3, y+1/3, z+1/3; (iv) y−2/3, x−1/3, −z+2/3; (v) y+1/3, x−1/3, −z+2/3; (vi) y+1/3, x+2/3, −z+2/3; (vii) y−1, x−1, −z+1; (viii) y−1, x, −z+1; (ix) y, x, −z+1; (x) x−1/3, y−2/3, z−2/3; (xi) x−2/3, y−1/3, z−1/3; (xii) x+1/3, y−1/3, z−1/3; (xiii) x+1/3, y+2/3, z−1/3; (xiv) x−2/3, y−4/3, z−1/3; (xv) y−1/3, x−2/3, −z+1/3; (xvi) y−1/3, x+1/3, −z+1/3; (xvii) y+2/3, x+1/3, −z+1/3; (xviii) y−1/3, x+1/3, −z+4/3; (xix) y, x+1, −z+1; (xx) y+1, x+1, −z+1; (xxi) x+1/3, y+2/3, z+2/3; (xxii) x+2/3, y+4/3, z+1/3. |
Crystal data top
Bi2.032Se2.968 | V = 425.54 (1) Å3 |
Mr = 659.00 | Z = 3 |
Trigonal, R3m | F(000) = 809 |
Hall symbol: -R 3 2" | Dx = 7.715 Mg m−3 |
a = 4.14078 (4) Å | Cu Kα radiation |
c = 28.6579 (6) Å | T = 293 K |
Data collection top
G670 diffractometer | 2θmin = 4.003°, 2θmax = 99.992° |
Refinement top
Rp = 0.037 | 0 restraints |
Rwp = 0.054 | 0 constraints |
Rexp = 0.004 | Weighting scheme based on measured s.u.'s |
R(F) = 0.064 | (Δ/σ)max = 2.676 |
9600 data points | Background function: 10 Legendre polynoms |
Profile function: Pseudo-Voigt | Preferred orientation correction: March & Dollase |
18 parameters | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Bi1 | 0 | 0 | 0.40037 (4) | 0.0092 (3)* | |
Se1 | 0 | 0 | 0 | 0.0105 (7)* | |
Se2 | 0 | 0 | 0.21063 (6) | 0.0105 (7)* | 0.984 (3) |
Bi3 | 0 | 0 | 0.21063 (6) | 0.0105* | 0.016 (3) |
Geometric parameters (Å, º) top
Bi1—Se2i | 2.8742 (12) | Bi1—Bi3iii | 2.8742 (12) |
Bi1—Se2ii | 2.8742 (12) | Se2—Bi3 | 0 |
Bi1—Se2iii | 2.8742 (12) | Bi3—Bi3iv | 3.4733 (18) |
Bi1—Bi3i | 2.8742 (12) | Bi3—Bi3v | 3.4733 (18) |
Bi1—Bi3ii | 2.8742 (12) | Bi3—Bi3vi | 3.4733 (18) |
| | | |
Se2i—Bi1—Se2ii | 92.17 (4) | Bi1i—Bi3—Bi1ii | 92.17 (4) |
Se2i—Bi1—Se2iii | 92.17 (4) | Bi1i—Bi3—Bi1iii | 92.17 (4) |
Se2i—Bi1—Bi3i | 0.0 (5) | Bi1i—Bi3—Se2 | 0 |
Se2i—Bi1—Bi3ii | 92.17 (4) | Bi1i—Bi3—Bi3iv | 96.69 (2) |
Se2i—Bi1—Bi3iii | 92.17 (4) | Bi1i—Bi3—Bi3v | 96.69 (2) |
Se2ii—Bi1—Se2iii | 92.17 (4) | Bi1i—Bi3—Bi3vi | 167.21 (6) |
Se2ii—Bi1—Bi3i | 92.17 (4) | Bi1ii—Bi3—Bi1iii | 92.17 (4) |
Se2ii—Bi1—Bi3ii | 0.0 (5) | Bi1ii—Bi3—Se2 | 0 |
Se2ii—Bi1—Bi3iii | 92.17 (4) | Bi1ii—Bi3—Bi3iv | 96.69 (2) |
Se2iii—Bi1—Bi3i | 92.17 (4) | Bi1ii—Bi3—Bi3v | 167.21 (6) |
Se2iii—Bi1—Bi3ii | 92.17 (4) | Bi1ii—Bi3—Bi3vi | 96.69 (2) |
Se2iii—Bi1—Bi3iii | 0.0 (5) | Bi1iii—Bi3—Se2 | 0 |
Bi3i—Bi1—Bi3ii | 92.17 (4) | Bi1iii—Bi3—Bi3iv | 167.21 (6) |
Bi3i—Bi1—Bi3iii | 92.17 (4) | Bi1iii—Bi3—Bi3v | 96.69 (2) |
Bi3ii—Bi1—Bi3iii | 92.17 (4) | Bi1iii—Bi3—Bi3vi | 96.69 (2) |
Bi1i—Se2—Bi1ii | 92.17 (4) | Se2—Bi3—Bi3iv | 0 |
Bi1i—Se2—Bi1iii | 92.17 (4) | Se2—Bi3—Bi3v | 0 |
Bi1i—Se2—Bi3 | 0 | Se2—Bi3—Bi3vi | 0 |
Bi1ii—Se2—Bi1iii | 92.17 (4) | Bi3iv—Bi3—Bi3v | 73.18 (4) |
Bi1ii—Se2—Bi3 | 0 | Bi3iv—Bi3—Bi3vi | 73.18 (4) |
Bi1iii—Se2—Bi3 | 0 | Bi3v—Bi3—Bi3vi | 73.18 (4) |
Symmetry codes: (i) y−2/3, x−1/3, −z+2/3; (ii) y+1/3, x−1/3, −z+2/3; (iii) y+1/3, x+2/3, −z+2/3; (iv) y−1/3, x−2/3, −z+1/3; (v) y−1/3, x+1/3, −z+1/3; (vi) y+2/3, x+1/3, −z+1/3. |
Crystal data top
Bi2.024Se2.976 | V = 425.50 (1) Å3 |
Mr = 657.96 | Z = 3 |
Trigonal, R3m | F(000) = 810 |
Hall symbol: -R 3 2" | Dx = 7.703 Mg m−3 |
a = 4.14070 (3) Å | Cu Kα radiation |
c = 28.6564 (6) Å | T = 293 K |
Data collection top
G670 diffractometer | 2θmin = 4.003°, 2θmax = 99.992° |
Refinement top
Rp = 0.031 | 0 restraints |
Rwp = 0.047 | 0 constraints |
Rexp = 0.004 | Weighting scheme based on measured s.u.'s |
R(F) = 0.044 | (Δ/σ)max = 0.234 |
9600 data points | Background function: 10 Legendre polynoms |
Profile function: Pseudo-Voigt | Preferred orientation correction: March & Dollase |
20 parameters | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Bi1 | 0 | 0 | 0.40052 (4) | 0.0112 (4) | |
Se1 | 0 | 0 | 0 | 0.0192 (9) | |
Se2 | 0 | 0 | 0.21014 (7) | 0.0192 (9) | 0.988 (2) |
Bi3 | 0 | 0 | 0.21014 (7) | 0.0192 | 0.012 (2) |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Bi1 | 0.0034 (3) | 0.0034 (3) | 0.0267 (9) | 0.00168 (17) | 0 | 0 |
Se1 | 0.0044 (6) | 0.0044 (6) | 0.049 (2) | 0.0022 (3) | 0 | 0 |
Se2 | 0.0044 (6) | 0.0044 (6) | 0.049 (2) | 0.0022 (3) | 0 | 0 |
Bi3 | 0.00436 | 0.00436 | 0.048738 | 0.00218 | 0 | 0 |
Geometric parameters (Å, º) top
Bi1—Se2i | 2.8793 (12) | Bi1—Bi3iii | 2.8793 (12) |
Bi1—Se2ii | 2.8793 (12) | Se2—Bi3 | 0 |
Bi1—Se2iii | 2.8793 (12) | Bi3—Bi3iv | 3.4530 (19) |
Bi1—Bi3i | 2.8793 (12) | Bi3—Bi3v | 3.4530 (19) |
Bi1—Bi3ii | 2.8793 (12) | Bi3—Bi3vi | 3.4530 (19) |
| | | |
Se2i—Bi1—Se2ii | 91.95 (4) | Bi1i—Bi3—Bi1ii | 91.95 (5) |
Se2i—Bi1—Se2iii | 91.95 (4) | Bi1i—Bi3—Bi1iii | 91.95 (5) |
Se2i—Bi1—Bi3i | 0.0 (5) | Bi1i—Bi3—Se2 | 0 |
Se2i—Bi1—Bi3ii | 91.95 (4) | Bi1i—Bi3—Bi3iv | 96.59 (2) |
Se2i—Bi1—Bi3iii | 91.95 (4) | Bi1i—Bi3—Bi3v | 96.59 (2) |
Se2ii—Bi1—Se2iii | 91.95 (4) | Bi1i—Bi3—Bi3vi | 167.69 (6) |
Se2ii—Bi1—Bi3i | 91.95 (4) | Bi1ii—Bi3—Bi1iii | 91.95 (5) |
Se2ii—Bi1—Bi3ii | 0.0 (5) | Bi1ii—Bi3—Se2 | 0 |
Se2ii—Bi1—Bi3iii | 91.95 (4) | Bi1ii—Bi3—Bi3iv | 96.59 (2) |
Se2iii—Bi1—Bi3i | 91.95 (4) | Bi1ii—Bi3—Bi3v | 167.69 (6) |
Se2iii—Bi1—Bi3ii | 91.95 (4) | Bi1ii—Bi3—Bi3vi | 96.59 (2) |
Se2iii—Bi1—Bi3iii | 0.0 (5) | Bi1iii—Bi3—Se2 | 0 |
Bi3i—Bi1—Bi3ii | 91.95 (4) | Bi1iii—Bi3—Bi3iv | 167.69 (6) |
Bi3i—Bi1—Bi3iii | 91.95 (4) | Bi1iii—Bi3—Bi3v | 96.59 (2) |
Bi3ii—Bi1—Bi3iii | 91.95 (4) | Bi1iii—Bi3—Bi3vi | 96.59 (2) |
Bi1i—Se2—Bi1ii | 91.95 (5) | Se2—Bi3—Bi3iv | 0 |
Bi1i—Se2—Bi1iii | 91.95 (5) | Se2—Bi3—Bi3v | 0 |
Bi1i—Se2—Bi3 | 0 | Se2—Bi3—Bi3vi | 0 |
Bi1ii—Se2—Bi1iii | 91.95 (5) | Bi3iv—Bi3—Bi3v | 73.68 (4) |
Bi1ii—Se2—Bi3 | 0 | Bi3iv—Bi3—Bi3vi | 73.68 (4) |
Bi1iii—Se2—Bi3 | 0 | Bi3v—Bi3—Bi3vi | 73.68 (4) |
Symmetry codes: (i) y−2/3, x−1/3, −z+2/3; (ii) y+1/3, x−1/3, −z+2/3; (iii) y+1/3, x+2/3, −z+2/3; (iv) y−1/3, x−2/3, −z+1/3; (v) y−1/3, x+1/3, −z+1/3; (vi) y+2/3, x+1/3, −z+1/3. |
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