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The crystal structures of two very close, but distinct complex minerals of the lead sulfosalt group have been solved: sterryite, Cu(Ag,Cu)3Pb19(Sb,As)22(As–As)S56, and parasterryite, Ag4Pb20(Sb,As)24S58. They are analyzed and compared according to modular analysis. The fundamental building block is a complex column centred on a Pb6S12 triangular prismatic core, with two additional long and short arms. The main chemical and topological differences relate to the short arm, which induces a relative a/4 shift (∼ 2 Å along the elongation parameter) of the constitutive rod layers, as illustrated by distinct cell settings within the same space group (P21/n and P21/c, respectively). Selection of the shortest (i.e. strongest) (Sb,As)—S bonds permitted to enhance the polymeric organization of (Sb,As) atoms with triangular pyramidal coordination. These two quasi-homeotypic structures are expanded derivatives of owyheeite, Ag3Pb10Sb11S28. The hierarchy of organization levels from zero- to three-dimensional entities is subordinated to building operators, which appear as the driving force for the construction of such complex structures. Minor cations (Ag, Cu) or the As–As pair in sterryite secure the final locking, which favours the formation of one or the other compound.
Supporting information
Data collection: unknown for parasterryite. Cell refinement: unknown for parasterryite. Data reduction: unknown for parasterryite. Program(s) used to solve structure: unknown for parasterryite. For both compounds, program(s) used to refine structure: Jana2006 (Petricek, Dusek & Palatinus, 2006). Molecular graphics: unknown for parasterryite. For both compounds, software used to prepare material for publication: Jana2006 (Petricek, Dusek & Palatinus, 2006).
Crystal data top
Ag1.86As7.06Bi0.1Cu1.73Hg0.24Pb19.13S56Sb16.47Tl0.24 | Z = 4 |
Mr = 8721.7 | F(000) = 14889 |
Monoclinic, P21/n | Dx = 5.789 Mg m−3 |
Hall symbol: -P 2yabc | Mo Kα radiation, λ = 0.71069 Å |
a = 8.1891 (10) Å | θ = 6.4–35° |
b = 28.5294 (13) Å | µ = 41.57 mm−1 |
c = 42.98 (2) Å | T = 293 K |
β = 94.896 (8)° | Block |
V = 10004.78 Å3 | 0.14 × 0.08 × 0.03 mm |
Data collection top
Nonius CCD diffractometer | 22702 independent reflections |
Radiation source: X-ray tube | 13875 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.273 |
phi, ω scan | θmax = 35°, θmin = 6.4° |
Absorption correction: gaussian Jana2006 (Petricek, Dusek & Palatinus, 2000) | h = −12→13 |
Tmin = 0.194, Tmax = 0.594 | k = −45→46 |
177315 measured reflections | l = −68→69 |
Refinement top
Refinement on F | 0 restraints |
R[F2 > 2σ(F2)] = 0.135 | 205 constraints |
wR(F2) = 0.170 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.000484F2) |
S = 3.16 | (Δ/σ)max = 0.029 |
22702 reflections | Δρmax = 10.46 e Å−3 |
652 parameters | Δρmin = −8.35 e Å−3 |
Crystal data top
Ag1.86As7.06Bi0.1Cu1.73Hg0.24Pb19.13S56Sb16.47Tl0.24 | V = 10004.78 Å3 |
Mr = 8721.7 | Z = 4 |
Monoclinic, P21/n | Mo Kα radiation |
a = 8.1891 (10) Å | µ = 41.57 mm−1 |
b = 28.5294 (13) Å | T = 293 K |
c = 42.98 (2) Å | 0.14 × 0.08 × 0.03 mm |
β = 94.896 (8)° | |
Data collection top
Nonius CCD diffractometer | 22702 independent reflections |
Absorption correction: gaussian Jana2006 (Petricek, Dusek & Palatinus, 2000) | 13875 reflections with I > 3σ(I) |
Tmin = 0.194, Tmax = 0.594 | Rint = 0.273 |
177315 measured reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.135 | 652 parameters |
wR(F2) = 0.170 | 0 restraints |
S = 3.16 | Δρmax = 10.46 e Å−3 |
22702 reflections | Δρmin = −8.35 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Pb1 | 0.7269 (3) | 0.63980 (8) | 0.19903 (6) | 0.0236 (7) | |
Pb2 | 0.2204 (3) | 0.63585 (8) | 0.19887 (6) | 0.0228 (7) | |
Pb3 | 0.6806 (3) | 0.69994 (9) | 0.10114 (6) | 0.0266 (7) | |
Pb4 | 0.1796 (3) | 0.69914 (8) | 0.10211 (6) | 0.0239 (7) | |
Pb5 | 0.6827 (3) | 0.54811 (8) | 0.11574 (7) | 0.0248 (7) | |
Pb6 | 0.1880 (3) | 0.54785 (8) | 0.11636 (7) | 0.0257 (7) | |
Pb7 | 0.6785 (3) | 0.40767 (8) | 0.10849 (6) | 0.0215 (7) | 0.9 |
Bi7 | 0.6785 (3) | 0.40767 (8) | 0.10849 (6) | 0.0215 (7) | 0.1 |
Pb8 | 0.1896 (3) | 0.40343 (8) | 0.11030 (6) | 0.0239 (7) | |
Sb9 | 0.5305 (5) | 0.01042 (12) | 0.29831 (10) | 0.0216 (12) | |
Sb10 | 0.4706 (5) | 0.49980 (13) | 0.19294 (11) | 0.0182 (12) | 0.7 |
As10 | 0.4706 (5) | 0.49980 (13) | 0.19294 (11) | 0.0182 (12) | 0.3 |
Sb11 | 0.4951 (5) | 0.08142 (13) | 0.22572 (10) | 0.0191 (11) | 0.91 |
As11 | 0.4951 (5) | 0.08142 (13) | 0.22572 (10) | 0.0191 (11) | 0.09 |
Sb12 | −0.0004 (5) | 0.09558 (14) | 0.21938 (12) | 0.0177 (13) | 0.5 |
As12 | −0.0004 (5) | 0.09558 (14) | 0.21938 (12) | 0.0177 (13) | 0.5 |
Pb13 | 0.7355 (3) | 0.21623 (8) | 0.21405 (6) | 0.0258 (7) | |
Pb14 | 0.2337 (3) | 0.21029 (8) | 0.20834 (7) | 0.0282 (8) | 0.76 |
Tl14 | 0.2337 (3) | 0.21029 (8) | 0.20834 (7) | 0.0282 (8) | 0.24 |
Sb15 | 0.9557 (7) | 0.76196 (17) | 0.17837 (14) | 0.0154 (15) | 0.07 |
As15 | 0.9557 (7) | 0.76196 (17) | 0.17837 (14) | 0.0154 (15) | 0.93 |
Sb16 | 0.4342 (5) | 0.76744 (14) | 0.17674 (11) | 0.0229 (13) | 0.86 |
As16 | 0.4342 (5) | 0.76744 (14) | 0.17674 (11) | 0.0229 (13) | 0.14 |
Sb17 | 0.9015 (5) | 0.83817 (12) | 0.09471 (11) | 0.0224 (12) | |
Sb18 | 0.4294 (6) | 0.82664 (18) | 0.09887 (13) | 0.0231 (15) | 0.45 |
As18 | 0.4294 (6) | 0.82664 (18) | 0.09887 (13) | 0.0231 (15) | 0.55 |
Sb19 | 0.8984 (5) | 0.90892 (15) | 0.02117 (12) | 0.0261 (14) | 0.82 |
As19 | 0.8984 (5) | 0.90892 (15) | 0.02117 (12) | 0.0261 (14) | 0.18 |
Sb20 | 0.3796 (5) | 0.92081 (14) | 0.01144 (12) | 0.0227 (13) | 0.8 |
As20 | 0.3796 (5) | 0.92081 (14) | 0.01144 (12) | 0.0227 (13) | 0.2 |
Sb21 | 0.3380 (5) | 0.49779 (13) | 0.42995 (12) | 0.0280 (13) | |
Pb22 | 0.8526 (4) | 0.49900 (13) | 0.43845 (8) | 0.0367 (10) | 0.67 |
Sb22 | 0.8526 (4) | 0.49900 (13) | 0.43845 (8) | 0.0367 (10) | 0.33 |
Pb23 | 0.1804 (3) | 0.91576 (10) | 0.14472 (7) | 0.0298 (8) | 0.83 |
Sb23 | 0.1804 (3) | 0.91576 (10) | 0.14472 (7) | 0.0298 (8) | 0.17 |
Sb24 | 0.7048 (5) | 0.91749 (12) | 0.15226 (11) | 0.0218 (12) | |
Ag25 | 0.2343 (8) | 0.8281 (2) | 0.23710 (18) | 0.048 (2) | 0.9 |
Cu25 | 0.2343 (8) | 0.8281 (2) | 0.23710 (18) | 0.048 (2) | 0.1 |
Sb26 | 0.7330 (5) | 0.83424 (15) | 0.23460 (12) | 0.0241 (13) | 0.85 |
As26 | 0.7330 (5) | 0.83424 (15) | 0.23460 (12) | 0.0241 (13) | 0.15 |
Pb27 | 0.0042 (3) | 0.38059 (8) | 0.19626 (7) | 0.0282 (8) | |
Sb28 | 0.4792 (6) | 0.36806 (18) | 0.19252 (13) | 0.0262 (15) | 0.55 |
As28 | 0.4792 (6) | 0.36806 (18) | 0.19252 (13) | 0.0262 (15) | 0.45 |
Sb29 | 0.4575 (6) | 0.95474 (17) | 0.22192 (12) | 0.0331 (15) | |
Pb30 | 0.5218 (3) | 0.46856 (9) | 0.27371 (7) | 0.0321 (8) | |
Pb31 | 0.4385 (3) | 0.04969 (9) | 0.14240 (7) | 0.0301 (8) | |
Pb32 | 0.9344 (3) | 0.05142 (9) | 0.14031 (7) | 0.0330 (8) | |
Ag33b | 0.355 (2) | 0.1216 (4) | 0.0548 (4) | 0.021 (4) | 0.6 |
Cu33a | 0.385 (6) | 0.1125 (13) | 0.0603 (11) | 0.021 (4) | 0.4 |
Ag34b | 0.9174 (9) | 0.11888 (18) | 0.05761 (14) | 0.0462 (19) | 0.36 |
Hg34b | 0.9174 (9) | 0.11888 (18) | 0.05761 (14) | 0.0462 (19) | 0.24 |
Cu34b | 0.9174 (9) | 0.11888 (18) | 0.05761 (14) | 0.0462 (19) | 0.4 |
Pb35 | 0.6432 (3) | 0.78361 (9) | 0.01656 (6) | 0.0271 (7) | |
Pb36 | 0.1376 (3) | 0.78670 (9) | 0.01835 (7) | 0.0290 (8) | |
Sb37 | 0.8970 (6) | 0.62016 (16) | 0.03928 (13) | 0.0183 (15) | 0.27 |
As37 | 0.8970 (6) | 0.62016 (16) | 0.03928 (13) | 0.0183 (15) | 0.73 |
Sb38 | 0.3930 (5) | 0.61302 (14) | 0.03657 (10) | 0.0220 (12) | |
Sb39 | 0.8961 (5) | 0.46983 (13) | 0.03944 (10) | 0.0219 (12) | |
Sb40 | 0.3994 (6) | 0.48411 (15) | 0.04011 (13) | 0.0174 (14) | 0.36 |
As40 | 0.3994 (6) | 0.48411 (15) | 0.04011 (13) | 0.0174 (14) | 0.64 |
Pb41 | 0.9048 (4) | 0.33727 (12) | 0.03897 (10) | 0.0220 (11) | 0.14 |
Sb41 | 0.9048 (4) | 0.33727 (12) | 0.03897 (10) | 0.0220 (11) | 0.86 |
Sb42 | 0.3870 (5) | 0.32966 (14) | 0.03506 (11) | 0.0203 (12) | 0.8 |
As42 | 0.3870 (5) | 0.32966 (14) | 0.03506 (11) | 0.0203 (12) | 0.2 |
Cu43 | 0.6465 (11) | 0.2133 (4) | 0.0582 (2) | 0.041 (4) | 0.83 |
Pb44a | 0.6792 (3) | 0.27434 (8) | 0.11949 (7) | 0.0274 (8) | 0.83 |
Sb44b | 0.6792 (3) | 0.27434 (8) | 0.11949 (7) | 0.0274 (8) | 0.17 |
Pb45 | 0.1849 (3) | 0.25801 (9) | 0.10565 (7) | 0.0321 (8) | |
As46 | 0.8587 (6) | 0.16461 (18) | 0.13154 (18) | 0.0177 (19) | |
As47 | 0.5386 (7) | 0.1595 (2) | 0.13276 (17) | 0.0207 (19) | |
S1 | 0.9531 (17) | 0.6910 (4) | 0.1541 (3) | 0.013 (3)* | |
S2 | 0.4445 (17) | 0.6913 (4) | 0.1557 (3) | 0.012 (3)* | |
S3 | 0.9261 (18) | 0.6229 (5) | 0.0934 (3) | 0.017 (3)* | |
S4 | 0.4250 (17) | 0.6236 (4) | 0.0928 (3) | 0.012 (3)* | |
S5 | 0.9576 (17) | 0.5726 (4) | 0.1659 (3) | 0.012 (3)* | |
S6 | 0.4561 (18) | 0.5722 (4) | 0.1681 (3) | 0.015 (3)* | |
S7 | 0.4965 (17) | 0.1560 (4) | 0.2505 (3) | 0.014 (3)* | |
S8 | 0.4911 (19) | 0.6647 (5) | 0.2476 (4) | 0.021 (3)* | |
S9 | 0.9184 (19) | 0.7632 (5) | 0.0698 (4) | 0.019 (3)* | |
S10 | 0.4102 (19) | 0.7606 (5) | 0.0657 (4) | 0.020 (3)* | |
S11 | 0.929 (2) | 0.4786 (5) | 0.0971 (4) | 0.021 (3)* | |
S12 | 0.419 (2) | 0.4767 (5) | 0.0958 (4) | 0.023 (3)* | |
S13 | 0.6860 (18) | 0.4736 (5) | 0.1638 (4) | 0.017 (3)* | |
S14 | 0.2269 (19) | 0.4722 (5) | 0.1645 (4) | 0.021 (3)* | |
S15 | 0.7736 (19) | 0.5510 (5) | 0.2375 (4) | 0.020 (3)* | |
S16 | 0.2122 (18) | 0.5490 (5) | 0.2369 (4) | 0.019 (3)* | |
S17 | −0.2423 (18) | 0.1171 (5) | 0.1902 (4) | 0.018 (3)* | |
S18 | 0.194 (2) | 0.1228 (6) | 0.1845 (4) | 0.031 (4)* | |
S19 | 0.7711 (18) | 0.7414 (5) | 0.2129 (4) | 0.020 (3)* | |
S20 | 0.1966 (17) | 0.7520 (5) | 0.2109 (3) | 0.015 (3)* | |
S21 | 0.6611 (19) | 0.8036 (5) | 0.1314 (4) | 0.022 (3)* | |
S22 | 0.2374 (17) | 0.7988 (5) | 0.1343 (4) | 0.016 (3)* | |
S23 | 0.6861 (19) | 0.8715 (5) | 0.0573 (4) | 0.022 (3)* | |
S24 | 1.127 (2) | 0.8737 (6) | 0.0547 (4) | 0.027 (3)* | |
S25 | 0.4128 (18) | 0.0476 (5) | 0.0236 (4) | 0.019 (3)* | |
S26 | 0.8642 (19) | 0.0485 (5) | 0.0203 (4) | 0.021 (3)* | |
S27 | 0.0958 (19) | 0.4683 (5) | 0.3964 (4) | 0.020 (3)* | |
S28 | 0.946 (2) | 0.9678 (6) | 0.1042 (4) | 0.028 (4)* | |
S29 | 0.4855 (15) | 0.8880 (4) | 0.1847 (3) | 0.007 (2)* | |
S30 | 0.9445 (19) | 0.8893 (5) | 0.1860 (4) | 0.021 (3)* | |
S31 | 0.529 (2) | 0.8020 (5) | 0.2666 (4) | 0.023 (3)* | |
S32 | 0.5237 (17) | 0.3087 (5) | 0.2307 (3) | 0.016 (3)* | |
S33 | 0.2517 (19) | 0.3288 (6) | 0.1675 (4) | 0.025 (3)* | |
S34 | 0.6994 (19) | 0.3460 (5) | 0.1635 (3) | 0.019 (3)* | |
S35 | 0.2415 (19) | 0.4100 (5) | 0.2491 (4) | 0.020 (3)* | |
S36 | 0.7711 (19) | 0.4164 (5) | 0.2414 (4) | 0.021 (3)* | |
S37 | 0.285 (2) | 0.4922 (5) | 0.3206 (4) | 0.022 (3)* | |
S38 | 0.7090 (17) | 0.9942 (4) | 0.1756 (3) | 0.013 (3)* | |
S39 | 0.1696 (18) | 0.0743 (5) | 0.0959 (3) | 0.016 (3)* | |
S40 | 0.8211 (17) | 0.5742 (5) | 0.4030 (3) | 0.015 (3)* | |
S41 | 0.131 (2) | 0.1556 (5) | 0.0145 (4) | 0.025 (3)* | |
S42 | 0.6231 (19) | 0.1573 (5) | 0.0100 (3) | 0.020 (3)* | |
S43 | 0.690 (2) | 0.6769 (6) | 0.0346 (4) | 0.029 (4)* | |
S44 | 0.112 (2) | 0.6702 (6) | 0.0311 (4) | 0.028 (4)* | |
S45 | 0.613 (2) | 0.5396 (5) | 0.0390 (4) | 0.025 (3)* | |
S46 | 0.1871 (17) | 0.5450 (5) | 0.0390 (4) | 0.017 (3)* | |
S47 | 0.6814 (17) | 0.4106 (5) | 0.0393 (3) | 0.014 (3)* | |
S48 | 0.1160 (18) | 0.4065 (5) | 0.0406 (3) | 0.018 (3)* | |
S49 | 0.610 (2) | 0.2766 (6) | 0.0255 (4) | 0.033 (4)* | |
S50 | 0.172 (2) | 0.2728 (5) | 0.0380 (4) | 0.024 (3)* | |
S51 | 0.8951 (19) | 0.1968 (5) | 0.0839 (4) | 0.019 (3)* | |
S52 | 0.4391 (19) | 0.1899 (5) | 0.0868 (4) | 0.019 (3)* | |
S53 | 0.9368 (15) | 0.2276 (4) | 0.1613 (3) | 0.007 (2)* | |
S54 | 0.4812 (18) | 0.2237 (5) | 0.1629 (3) | 0.017 (3)* | |
S55 | 0.9296 (19) | 0.3349 (5) | 0.0993 (3) | 0.019 (3)* | |
S56 | 0.4231 (17) | 0.3338 (4) | 0.0932 (3) | 0.014 (3)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Pb1 | 0.0119 (10) | 0.0214 (10) | 0.0384 (15) | −0.0018 (9) | 0.0078 (11) | −0.0028 (10) |
Pb2 | 0.0110 (10) | 0.0230 (10) | 0.0352 (14) | 0.0005 (9) | 0.0064 (10) | −0.0005 (10) |
Pb3 | 0.0113 (10) | 0.0331 (12) | 0.0360 (15) | 0.0013 (10) | 0.0058 (11) | 0.0020 (11) |
Pb4 | 0.0101 (10) | 0.0232 (11) | 0.0394 (15) | −0.0010 (9) | 0.0073 (11) | 0.0007 (11) |
Pb5 | 0.0104 (10) | 0.0153 (9) | 0.0498 (16) | −0.0016 (9) | 0.0081 (11) | −0.0034 (11) |
Pb6 | 0.0088 (10) | 0.0215 (10) | 0.0478 (16) | 0.0025 (9) | 0.0085 (11) | −0.0021 (11) |
Pb7 | 0.0049 (9) | 0.0219 (10) | 0.0385 (14) | 0.0035 (9) | 0.0056 (10) | −0.0018 (10) |
Bi7 | 0.0049 (9) | 0.0219 (10) | 0.0385 (14) | 0.0035 (9) | 0.0056 (10) | −0.0018 (10) |
Pb8 | 0.0072 (9) | 0.0226 (10) | 0.0426 (15) | −0.0004 (9) | 0.0069 (10) | −0.0030 (11) |
Sb9 | 0.027 (2) | 0.0049 (14) | 0.034 (2) | 0.0062 (15) | 0.010 (2) | −0.0004 (16) |
Sb10 | 0.015 (2) | 0.0039 (15) | 0.037 (3) | −0.0067 (16) | 0.007 (2) | −0.0005 (17) |
As10 | 0.015 (2) | 0.0039 (15) | 0.037 (3) | −0.0067 (16) | 0.007 (2) | −0.0005 (17) |
Sb11 | 0.0135 (18) | 0.0154 (17) | 0.028 (2) | 0.0004 (16) | 0.0019 (18) | −0.0039 (17) |
As11 | 0.0135 (18) | 0.0154 (17) | 0.028 (2) | 0.0004 (16) | 0.0019 (18) | −0.0039 (17) |
Sb12 | 0.0076 (19) | 0.0102 (18) | 0.036 (3) | −0.0018 (17) | 0.007 (2) | 0.0018 (19) |
As12 | 0.0076 (19) | 0.0102 (18) | 0.036 (3) | −0.0018 (17) | 0.007 (2) | 0.0018 (19) |
Pb13 | 0.0087 (10) | 0.0274 (11) | 0.0420 (15) | 0.0025 (9) | 0.0058 (11) | −0.0003 (11) |
Pb14 | 0.0153 (11) | 0.0154 (10) | 0.0559 (17) | −0.0013 (9) | 0.0139 (12) | −0.0020 (11) |
Tl14 | 0.0153 (11) | 0.0154 (10) | 0.0559 (17) | −0.0013 (9) | 0.0139 (12) | −0.0020 (11) |
Sb15 | 0.010 (2) | 0.012 (2) | 0.025 (3) | −0.001 (2) | 0.007 (2) | 0.002 (2) |
As15 | 0.010 (2) | 0.012 (2) | 0.025 (3) | −0.001 (2) | 0.007 (2) | 0.002 (2) |
Sb16 | 0.021 (2) | 0.0161 (18) | 0.032 (3) | −0.0005 (17) | 0.006 (2) | −0.0007 (18) |
As16 | 0.021 (2) | 0.0161 (18) | 0.032 (3) | −0.0005 (17) | 0.006 (2) | −0.0007 (18) |
Sb17 | 0.0156 (19) | 0.0072 (15) | 0.044 (3) | 0.0019 (15) | 0.0000 (19) | −0.0064 (17) |
Sb18 | 0.0018 (19) | 0.032 (3) | 0.036 (3) | 0.000 (2) | 0.004 (2) | −0.003 (2) |
As18 | 0.0018 (19) | 0.032 (3) | 0.036 (3) | 0.000 (2) | 0.004 (2) | −0.003 (2) |
Sb19 | 0.015 (2) | 0.0186 (19) | 0.044 (3) | −0.0007 (18) | 0.001 (2) | −0.007 (2) |
As19 | 0.015 (2) | 0.0186 (19) | 0.044 (3) | −0.0007 (18) | 0.001 (2) | −0.007 (2) |
Sb20 | 0.0094 (18) | 0.0172 (18) | 0.041 (3) | −0.0043 (17) | 0.002 (2) | 0.0016 (19) |
As20 | 0.0094 (18) | 0.0172 (18) | 0.041 (3) | −0.0043 (17) | 0.002 (2) | 0.0016 (19) |
Sb21 | 0.0039 (16) | 0.0179 (17) | 0.063 (3) | −0.0008 (15) | 0.010 (2) | −0.006 (2) |
Pb22 | 0.0133 (13) | 0.0556 (19) | 0.0415 (19) | 0.0032 (14) | 0.0034 (14) | 0.0024 (17) |
Sb22 | 0.0133 (13) | 0.0556 (19) | 0.0415 (19) | 0.0032 (14) | 0.0034 (14) | 0.0024 (17) |
Pb23 | 0.0098 (11) | 0.0376 (14) | 0.0420 (17) | −0.0034 (11) | 0.0028 (12) | 0.0009 (13) |
Sb23 | 0.0098 (11) | 0.0376 (14) | 0.0420 (17) | −0.0034 (11) | 0.0028 (12) | 0.0009 (13) |
Sb24 | 0.0104 (17) | 0.0101 (15) | 0.046 (3) | −0.0017 (15) | 0.0085 (19) | −0.0003 (17) |
Ag25 | 0.042 (3) | 0.030 (3) | 0.074 (5) | −0.006 (3) | 0.019 (4) | −0.023 (3) |
Cu25 | 0.042 (3) | 0.030 (3) | 0.074 (5) | −0.006 (3) | 0.019 (4) | −0.023 (3) |
Sb26 | 0.0123 (19) | 0.026 (2) | 0.035 (3) | 0.0044 (18) | 0.009 (2) | 0.002 (2) |
As26 | 0.0123 (19) | 0.026 (2) | 0.035 (3) | 0.0044 (18) | 0.009 (2) | 0.002 (2) |
Pb27 | 0.0227 (12) | 0.0220 (11) | 0.0412 (16) | 0.0021 (10) | 0.0094 (12) | 0.0009 (11) |
Sb28 | 0.013 (2) | 0.035 (3) | 0.031 (3) | 0.007 (2) | 0.007 (2) | 0.006 (2) |
As28 | 0.013 (2) | 0.035 (3) | 0.031 (3) | 0.007 (2) | 0.007 (2) | 0.006 (2) |
Sb29 | 0.030 (2) | 0.040 (2) | 0.032 (3) | −0.014 (2) | 0.015 (2) | −0.006 (2) |
Pb30 | 0.0235 (12) | 0.0235 (11) | 0.0497 (17) | −0.0002 (11) | 0.0054 (13) | −0.0033 (12) |
Pb31 | 0.0196 (12) | 0.0274 (12) | 0.0439 (16) | −0.0036 (11) | 0.0062 (12) | 0.0009 (12) |
Pb32 | 0.0178 (12) | 0.0252 (11) | 0.0573 (19) | 0.0004 (10) | 0.0096 (13) | 0.0053 (13) |
Ag33b | 0.041 (8) | 0.005 (6) | 0.017 (7) | 0.002 (4) | −0.006 (5) | 0.002 (4) |
Cu33a | 0.041 (8) | 0.005 (6) | 0.017 (7) | 0.002 (4) | −0.006 (5) | 0.002 (4) |
Ag34b | 0.068 (4) | 0.026 (2) | 0.045 (3) | 0.014 (3) | 0.007 (3) | −0.007 (2) |
Hg34b | 0.068 (4) | 0.026 (2) | 0.045 (3) | 0.014 (3) | 0.007 (3) | −0.007 (2) |
Cu34b | 0.068 (4) | 0.026 (2) | 0.045 (3) | 0.014 (3) | 0.007 (3) | −0.007 (2) |
Pb35 | 0.0124 (11) | 0.0300 (12) | 0.0395 (15) | −0.0022 (10) | 0.0057 (11) | 0.0023 (11) |
Pb36 | 0.0153 (11) | 0.0297 (12) | 0.0424 (16) | 0.0032 (10) | 0.0058 (11) | 0.0030 (12) |
Sb37 | 0.013 (2) | 0.013 (2) | 0.030 (3) | −0.003 (2) | 0.007 (2) | 0.004 (2) |
As37 | 0.013 (2) | 0.013 (2) | 0.030 (3) | −0.003 (2) | 0.007 (2) | 0.004 (2) |
Sb38 | 0.019 (2) | 0.0230 (18) | 0.024 (2) | 0.0011 (17) | 0.0046 (18) | 0.0003 (17) |
Sb39 | 0.0082 (17) | 0.0233 (18) | 0.035 (2) | −0.0044 (16) | 0.0046 (18) | −0.0011 (18) |
Sb40 | 0.007 (2) | 0.014 (2) | 0.032 (3) | −0.0028 (18) | 0.008 (2) | 0.002 (2) |
As40 | 0.007 (2) | 0.014 (2) | 0.032 (3) | −0.0028 (18) | 0.008 (2) | 0.002 (2) |
Pb41 | 0.0100 (16) | 0.0219 (16) | 0.035 (2) | 0.0015 (14) | 0.0077 (16) | −0.0008 (16) |
Sb41 | 0.0100 (16) | 0.0219 (16) | 0.035 (2) | 0.0015 (14) | 0.0077 (16) | −0.0008 (16) |
Sb42 | 0.0048 (17) | 0.0188 (18) | 0.038 (3) | 0.0017 (16) | 0.0063 (18) | −0.0017 (19) |
As42 | 0.0048 (17) | 0.0188 (18) | 0.038 (3) | 0.0017 (16) | 0.0063 (18) | −0.0017 (19) |
Cu43 | 0.007 (4) | 0.082 (8) | 0.035 (6) | 0.003 (5) | 0.006 (4) | 0.030 (6) |
Pb44a | 0.0081 (11) | 0.0193 (11) | 0.0560 (18) | 0.0028 (10) | 0.0088 (12) | 0.0072 (12) |
Sb44b | 0.0081 (11) | 0.0193 (11) | 0.0560 (18) | 0.0028 (10) | 0.0088 (12) | 0.0072 (12) |
Pb45 | 0.0132 (11) | 0.0272 (11) | 0.0572 (18) | 0.0026 (10) | 0.0105 (12) | 0.0078 (12) |
As46 | 0.004 (2) | 0.000 (2) | 0.050 (5) | 0.0015 (18) | 0.009 (3) | −0.003 (3) |
As47 | 0.006 (2) | 0.028 (3) | 0.029 (4) | −0.001 (2) | 0.007 (2) | 0.004 (3) |
Bond lengths (Å) top
Pb1—S1 | 3.146 (14) | Sb23—S37iii | 2.643 (15) |
Pb1—S2 | 3.201 (13) | Sb24—S21 | 3.382 (15) |
Pb1—S5 | 3.118 (14) | Sb24—S27iii | 3.415 (15) |
Pb1—S6 | 3.147 (14) | Sb24—S28 | 3.304 (18) |
Pb1—S7i | 3.034 (14) | Sb24—S29 | 2.509 (14) |
Pb1—S8 | 3.047 (16) | Sb24—S30 | 2.473 (16) |
Pb1—S15 | 3.032 (15) | Sb24—S38 | 2.407 (13) |
Pb1—S19 | 2.975 (15) | Ag25—S20 | 2.452 (15) |
Pb2—S1ii | 3.201 (13) | Ag25—S29 | 3.610 (15) |
Pb2—S2 | 3.147 (14) | Ag25—S30ii | 3.553 (16) |
Pb2—S5ii | 3.062 (13) | Ag25—S31 | 2.735 (17) |
Pb2—S6 | 3.034 (14) | Ag25—S32iii | 2.680 (17) |
Pb2—S7iii | 2.979 (15) | Ag25—S35iii | 2.415 (15) |
Pb2—S8 | 3.031 (15) | Cu25—S20 | 2.452 (15) |
Pb2—S16 | 2.973 (15) | Cu25—S29 | 3.610 (15) |
Pb2—S20 | 3.362 (14) | Cu25—S30ii | 3.553 (16) |
Pb3—S1 | 3.060 (14) | Cu25—S31 | 2.735 (17) |
Pb3—S2 | 3.172 (14) | Cu25—S32iii | 2.680 (17) |
Pb3—S3 | 3.017 (14) | Cu25—S35iii | 2.415 (15) |
Pb3—S4 | 3.021 (13) | Sb26—S19 | 2.834 (15) |
Pb3—S9 | 3.051 (15) | Sb26—S29 | 3.214 (13) |
Pb3—S10 | 3.106 (15) | Sb26—S30 | 3.232 (17) |
Pb3—S21 | 3.240 (15) | Sb26—S31 | 2.432 (17) |
Pb3—S43 | 2.940 (19) | Sb26—S32i | 2.494 (15) |
Pb4—S1ii | 3.033 (15) | Sb26—S36i | 2.563 (15) |
Pb4—S2 | 3.034 (13) | As26—S19 | 2.834 (15) |
Pb4—S3ii | 3.008 (14) | As26—S29 | 3.214 (13) |
Pb4—S4 | 2.998 (13) | As26—S30 | 3.232 (17) |
Pb4—S9ii | 3.055 (15) | As26—S31 | 2.432 (17) |
Pb4—S10 | 3.098 (16) | As26—S32i | 2.494 (15) |
Pb4—S22 | 3.180 (14) | As26—S36i | 2.563 (15) |
Pb4—S44 | 3.165 (18) | Pb27—S14 | 3.528 (15) |
Pb5—S3 | 3.126 (15) | Pb27—S31v | 2.779 (16) |
Pb5—S4 | 3.115 (13) | Pb27—S33 | 2.871 (17) |
Pb5—S5 | 3.062 (13) | Pb27—S34ii | 2.931 (15) |
Pb5—S6 | 3.114 (15) | Pb27—S35 | 2.980 (15) |
Pb5—S11 | 2.986 (16) | Pb27—S36ii | 3.013 (16) |
Pb5—S12 | 3.038 (15) | Sb28—S13 | 3.718 (15) |
Pb5—S13 | 2.962 (15) | Sb28—S14 | 3.758 (15) |
Pb5—S45 | 3.309 (17) | Sb28—S32 | 2.364 (15) |
Pb6—S3ii | 3.130 (14) | Sb28—S33 | 2.354 (16) |
Pb6—S4 | 3.130 (13) | Sb28—S34 | 2.365 (17) |
Pb6—S5ii | 3.047 (15) | Sb28—S35 | 3.454 (17) |
Pb6—S6 | 3.069 (14) | Sb28—S36 | 3.342 (16) |
Pb6—S11ii | 2.966 (15) | As28—S13 | 3.718 (15) |
Pb6—S12 | 2.960 (16) | As28—S14 | 3.758 (15) |
Pb6—S14 | 2.988 (15) | As28—S32 | 2.364 (15) |
Pb6—S46 | 3.325 (16) | As28—S33 | 2.354 (16) |
Pb7—S11 | 2.951 (16) | As28—S34 | 2.365 (17) |
Pb7—S12 | 2.914 (16) | As28—S35 | 3.454 (17) |
Pb7—S13 | 3.029 (15) | As28—S36 | 3.342 (16) |
Pb7—S34 | 2.939 (15) | Sb29—S16iii | 3.565 (16) |
Pb7—S47 | 2.976 (15) | Sb29—S29 | 2.511 (13) |
Pb7—S55 | 2.971 (15) | Sb29—S35iii | 2.487 (16) |
Pb7—S56 | 3.002 (13) | Sb29—S36i | 2.834 (16) |
Bi7—S11 | 2.951 (16) | Sb29—S37iii | 2.792 (16) |
Bi7—S12 | 2.914 (16) | Sb29—S38 | 3.191 (15) |
Bi7—S13 | 3.029 (15) | Pb30—S15 | 3.570 (16) |
Bi7—S34 | 2.939 (15) | Pb30—S16 | 3.676 (15) |
Bi7—S47 | 2.976 (15) | Pb30—S30iv | 2.846 (15) |
Bi7—S55 | 2.971 (15) | Pb30—S35 | 2.961 (15) |
Bi7—S56 | 3.002 (13) | Pb30—S36 | 2.966 (16) |
Pb8—S11ii | 3.046 (15) | Pb30—S37 | 2.991 (17) |
Pb8—S12 | 2.913 (16) | Pb30—S38iv | 3.054 (13) |
Pb8—S14 | 3.042 (15) | Pb31—S17vi | 3.720 (14) |
Pb8—S33 | 3.260 (17) | Pb31—S18 | 3.497 (18) |
Pb8—S48 | 3.006 (15) | Pb31—S27v | 2.860 (15) |
Pb8—S55ii | 2.899 (15) | Pb31—S37v | 3.011 (16) |
Pb8—S56 | 2.896 (14) | Pb31—S38x | 2.985 (13) |
Sb9—S5iv | 2.345 (13) | Pb31—S39 | 2.928 (14) |
Sb9—S13iv | 2.915 (15) | Pb31—S40iv | 2.970 (15) |
Sb9—S14v | 2.960 (17) | Pb32—S17vi | 3.277 (16) |
Sb9—S15iv | 2.590 (16) | Pb32—S18vi | 3.405 (17) |
Sb9—S16v | 2.635 (15) | Pb32—S28x | 2.852 (17) |
Sb9—S36iv | 3.635 (16) | Pb32—S37iv | 3.211 (15) |
Sb10—S6 | 2.322 (14) | Pb32—S38x | 2.974 (14) |
Sb10—S13 | 2.369 (16) | Pb32—S39vi | 2.898 (15) |
Sb10—S14 | 2.383 (16) | Pb32—S40iv | 2.756 (14) |
Sb10—S15 | 3.339 (15) | Ag33b—S25 | 2.57 (2) |
Sb10—S16 | 3.273 (16) | Ag33b—S39 | 2.78 (2) |
As10—S6 | 2.322 (14) | Ag33b—S40iv | 3.37 (2) |
As10—S13 | 2.369 (16) | Ag33b—S41 | 2.60 (2) |
As10—S14 | 2.383 (16) | Ag33b—S42 | 3.21 (2) |
As10—S15 | 3.339 (15) | Ag33b—S52 | 2.449 (19) |
As10—S16 | 3.273 (16) | Cu33a—S25 | 2.45 (4) |
Sb11—S7 | 2.379 (13) | Cu33a—S39 | 2.67 (5) |
Sb11—S15iv | 2.515 (15) | Cu33a—S40iv | 2.97 (5) |
Sb11—S16v | 2.603 (16) | Cu33a—S41 | 3.00 (5) |
Sb11—S17vi | 2.925 (16) | Cu33a—S42 | 3.29 (5) |
Sb11—S18 | 3.139 (18) | Cu33a—S52 | 2.51 (4) |
As11—S7 | 2.379 (13) | Ag34b—S26 | 2.583 (16) |
As11—S15iv | 2.515 (15) | Ag34b—S39vi | 2.832 (15) |
As11—S16v | 2.603 (16) | Ag34b—S40iv | 2.980 (16) |
As11—S17vi | 2.925 (16) | Ag34b—S41vi | 2.853 (18) |
As11—S18 | 3.139 (18) | Ag34b—S42 | 3.218 (16) |
Sb12—S8v | 2.427 (15) | Ag34b—S51 | 2.507 (15) |
Sb12—S15v | 3.280 (17) | Hg34b—S26 | 2.583 (16) |
Sb12—S16v | 3.178 (15) | Hg34b—S39vi | 2.832 (15) |
Sb12—S17 | 2.335 (15) | Hg34b—S40iv | 2.980 (16) |
Sb12—S18 | 2.410 (19) | Hg34b—S41vi | 2.853 (18) |
As12—S8v | 2.427 (15) | Hg34b—S42 | 3.218 (16) |
As12—S15v | 3.280 (17) | Hg34b—S51 | 2.507 (15) |
As12—S16v | 3.178 (15) | Cu34b—S26 | 2.583 (16) |
As12—S17 | 2.335 (15) | Cu34b—S39vi | 2.832 (15) |
As12—S18 | 2.410 (19) | Cu34b—S40iv | 2.980 (16) |
Pb13—S7 | 3.125 (14) | Cu34b—S41vi | 2.853 (18) |
Pb13—S8iv | 3.043 (15) | Cu34b—S42 | 3.218 (16) |
Pb13—S17vi | 3.018 (14) | Cu34b—S51 | 2.507 (15) |
Pb13—S19iv | 3.227 (16) | Pb35—S9 | 3.127 (15) |
Pb13—S31iv | 3.179 (15) | Pb35—S10 | 3.037 (16) |
Pb13—S32 | 3.270 (14) | Pb35—S23 | 3.061 (16) |
Pb13—S53 | 2.934 (13) | Pb35—S41vii | 2.938 (17) |
Pb13—S54 | 2.903 (14) | Pb35—S42vii | 2.912 (15) |
Pb14—S7 | 3.107 (13) | Pb35—S43 | 3.158 (18) |
Pb14—S8v | 3.042 (16) | Pb35—S49vii | 3.146 (18) |
Pb14—S18 | 2.708 (17) | Pb35—S50vii | 3.316 (17) |
Pb14—S20v | 3.667 (15) | Pb36—S9ii | 3.040 (16) |
Pb14—S31v | 3.610 (16) | Pb36—S10 | 2.984 (15) |
Pb14—S32 | 3.750 (14) | Pb36—S24ii | 2.939 (17) |
Pb14—S53ii | 3.068 (12) | Pb36—S41xi | 3.003 (16) |
Pb14—S54 | 2.956 (16) | Pb36—S42vii | 2.879 (16) |
Tl14—S7 | 3.107 (13) | Pb36—S44 | 3.379 (16) |
Tl14—S8v | 3.042 (16) | Pb36—S49vii | 3.426 (19) |
Tl14—S18 | 2.708 (17) | Pb36—S50xi | 3.759 (16) |
Tl14—S20v | 3.667 (15) | Sb37—S3 | 2.318 (16) |
Tl14—S31v | 3.610 (16) | Sb37—S43 | 2.341 (18) |
Tl14—S32 | 3.750 (14) | Sb37—S44vi | 2.315 (18) |
Tl14—S53ii | 3.068 (12) | Sb37—S45 | 3.267 (17) |
Tl14—S54 | 2.956 (16) | Sb37—S46vi | 3.202 (15) |
Sb15—S1 | 2.277 (14) | Sb37—S48vii | 3.510 (16) |
Sb15—S19 | 2.283 (17) | As37—S3 | 2.318 (16) |
Sb15—S20vi | 2.337 (14) | As37—S43 | 2.341 (18) |
Sb15—S21 | 3.236 (16) | As37—S44vi | 2.315 (18) |
Sb15—S22vi | 3.280 (16) | As37—S45 | 3.267 (17) |
Sb15—S30 | 3.651 (15) | As37—S46vi | 3.202 (15) |
As15—S1 | 2.277 (14) | As37—S48vii | 3.510 (16) |
As15—S19 | 2.283 (17) | Sb38—S4 | 2.427 (14) |
As15—S20vi | 2.337 (14) | Sb38—S43 | 3.044 (18) |
As15—S21 | 3.236 (16) | Sb38—S44 | 2.815 (17) |
As15—S22vi | 3.280 (16) | Sb38—S45 | 2.760 (16) |
As15—S30 | 3.651 (15) | Sb38—S46 | 2.580 (15) |
Sb16—S2 | 2.358 (13) | Sb38—S47vii | 3.336 (15) |
Sb16—S19 | 3.137 (15) | Sb39—S11 | 2.481 (16) |
Sb16—S20 | 2.574 (15) | Sb39—S45 | 3.053 (17) |
Sb16—S21 | 2.988 (17) | Sb39—S46vi | 3.206 (15) |
Sb16—S22 | 2.494 (15) | Sb39—S46vii | 3.408 (16) |
Sb16—S29 | 3.479 (12) | Sb39—S47 | 2.438 (14) |
As16—S2 | 2.358 (13) | Sb39—S48vi | 2.548 (15) |
As16—S19 | 3.137 (15) | Sb40—S12 | 2.397 (17) |
As16—S20 | 2.574 (15) | Sb40—S45 | 2.365 (17) |
As16—S21 | 2.988 (17) | Sb40—S45vii | 3.458 (18) |
As16—S22 | 2.494 (15) | Sb40—S46 | 2.454 (15) |
As16—S29 | 3.479 (12) | Sb40—S47 | 3.122 (14) |
Sb17—S9 | 2.401 (15) | Sb40—S48 | 3.208 (15) |
Sb17—S21 | 2.805 (17) | As40—S12 | 2.397 (17) |
Sb17—S22vi | 3.305 (14) | As40—S45 | 2.365 (17) |
Sb17—S23 | 2.475 (16) | As40—S45vii | 3.458 (18) |
Sb17—S24 | 2.820 (18) | As40—S46 | 2.454 (15) |
Sb17—S28 | 3.735 (17) | As40—S47 | 3.122 (14) |
Sb18—S10 | 2.359 (15) | As40—S48 | 3.208 (15) |
Sb18—S21 | 2.353 (16) | Pb41—S44vii | 3.010 (18) |
Sb18—S22 | 2.415 (16) | Pb41—S47 | 2.780 (14) |
Sb18—S23 | 3.146 (17) | Pb41—S48vi | 2.624 (15) |
Sb18—S24ii | 3.275 (17) | Pb41—S49 | 2.984 (18) |
As18—S10 | 2.359 (15) | Pb41—S50vi | 2.861 (16) |
As18—S21 | 2.353 (16) | Pb41—S55 | 2.586 (16) |
As18—S22 | 2.415 (16) | Sb41—S44vii | 3.010 (18) |
As18—S23 | 3.146 (17) | Sb41—S47 | 2.780 (14) |
As18—S24ii | 3.275 (17) | Sb41—S48vi | 2.624 (15) |
Sb19—S23 | 2.651 (17) | Sb41—S49 | 2.984 (18) |
Sb19—S24 | 2.478 (17) | Sb41—S50vi | 2.861 (16) |
Sb19—S25vii | 3.302 (15) | Sb41—S55 | 2.586 (16) |
Sb19—S26viii | 3.004 (17) | Sb42—S43vii | 3.014 (19) |
Sb19—S41vii | 2.395 (16) | Sb42—S47 | 3.332 (14) |
As19—S23 | 2.651 (17) | Sb42—S48 | 3.144 (15) |
As19—S24 | 2.478 (17) | Sb42—S49 | 2.436 (19) |
As19—S25vii | 3.302 (15) | Sb42—S50 | 2.406 (16) |
As19—S26viii | 3.004 (17) | Sb42—S56 | 2.494 (15) |
As19—S41vii | 2.395 (16) | As42—S43vii | 3.014 (19) |
Sb20—S23 | 3.363 (16) | As42—S47 | 3.332 (14) |
Sb20—S24ii | 3.190 (18) | As42—S48 | 3.144 (15) |
Sb20—S25ix | 3.662 (15) | As42—S49 | 2.436 (19) |
Sb20—S25vii | 2.532 (16) | As42—S50 | 2.406 (16) |
Sb20—S26vii | 2.480 (16) | As42—S56 | 2.494 (15) |
Sb20—S42vii | 2.410 (15) | Cu43—S42 | 2.609 (19) |
As20—S23 | 3.363 (16) | Cu43—S49 | 2.29 (2) |
As20—S24ii | 3.190 (18) | Cu43—S51 | 2.282 (17) |
As20—S25ix | 3.662 (15) | Cu43—S52 | 2.281 (19) |
As20—S25vii | 2.532 (16) | Pb44a—S34 | 2.780 (15) |
As20—S26vii | 2.480 (16) | Pb44a—S51 | 3.289 (15) |
As20—S42vii | 2.410 (15) | Pb44a—S52 | 3.343 (14) |
Sb21—S24iv | 3.607 (17) | Pb44a—S53 | 2.967 (12) |
Sb21—S25iii | 3.305 (16) | Pb44a—S54 | 2.952 (15) |
Sb21—S26i | 3.423 (16) | Pb44a—S55 | 2.872 (15) |
Sb21—S27 | 2.496 (15) | Pb44a—S56 | 2.854 (13) |
Sb21—S28iv | 2.543 (19) | Sb44b—S34 | 2.780 (15) |
Sb21—S39iii | 2.447 (14) | Sb44b—S51 | 3.289 (15) |
Pb22—S23iv | 3.657 (16) | Sb44b—S52 | 3.343 (14) |
Pb22—S25i | 2.782 (15) | Sb44b—S53 | 2.967 (12) |
Pb22—S26i | 2.971 (16) | Sb44b—S54 | 2.952 (15) |
Pb22—S27vi | 2.934 (16) | Sb44b—S55 | 2.872 (15) |
Pb22—S28iv | 3.062 (17) | Sb44b—S56 | 2.854 (13) |
Pb22—S40 | 2.632 (14) | Pb45—S33 | 3.346 (17) |
Sb22—S23iv | 3.657 (16) | Pb45—S50 | 2.930 (17) |
Sb22—S25i | 2.782 (15) | Pb45—S51ii | 3.030 (15) |
Sb22—S26i | 2.971 (16) | Pb45—S52 | 3.010 (15) |
Sb22—S27vi | 2.934 (16) | Pb45—S53ii | 3.380 (13) |
Sb22—S28iv | 3.062 (17) | Pb45—S54 | 3.447 (14) |
Sb22—S40 | 2.632 (14) | Pb45—S55ii | 3.027 (15) |
Pb23—S22 | 3.404 (14) | Pb45—S56 | 2.991 (14) |
Pb23—S27iii | 3.048 (16) | As46—S17vi | 3.038 (17) |
Pb23—S28ii | 2.888 (17) | As46—S18vi | 3.618 (18) |
Pb23—S29 | 3.014 (12) | As46—S40iv | 3.264 (14) |
Pb23—S30ii | 2.835 (17) | As46—S51 | 2.285 (17) |
Pb23—S37iii | 2.643 (15) | As46—S53 | 2.266 (13) |
Sb23—S22 | 3.404 (14) | As47—S17vi | 3.165 (16) |
Sb23—S27iii | 3.048 (16) | As47—S40iv | 3.146 (15) |
Sb23—S28ii | 2.888 (17) | As47—S52 | 2.246 (16) |
Sb23—S29 | 3.014 (12) | As47—S54 | 2.317 (16) |
Sb23—S30ii | 2.835 (17) | | |
Symmetry codes: (i) −x+3/2, y+1/2, −z+1/2; (ii) x−1, y, z; (iii) −x+1/2, y+1/2, −z+1/2; (iv) −x+3/2, y−1/2, −z+1/2; (v) −x+1/2, y−1/2, −z+1/2; (vi) x+1, y, z; (vii) −x+1, −y+1, −z; (viii) −x+2, −y+1, −z; (ix) x, y+1, z; (x) x, y−1, z; (xi) −x, −y+1, −z. |
(parasterryite) Parasterryite
top
Crystal data top
Ag4As10.23Pb20.21S58Sb13.56 | Z = 4 |
Mr = 8896.54 | F(000) = 15209 |
Monoclinic, P21/c | Dx = 5.753 Mg m−3 |
Hall symbol: -P 2ybc | Mo Kα radiation, λ = 0.71069 Å |
a = 8.3965 (5) Å | θ = 6.4–35° |
b = 27.954 (7) Å | µ = 41.86 mm−1 |
c = 43.884 (13) Å | T = 293 K |
β = 90.061 (12)° | Paralleliped, black |
V = 10300 (3) Å3 | 0.09 × 0.04 × 0.04 mm |
Data collection top
Nonius CCD diffractometer | 36071 independent reflections |
Radiation source: X-ray tube | 18992 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.178 |
phi and ω scans method | θmax = 35°, θmin = 6.4° |
Absorption correction: gaussian Jana2006 (Petricek, Dusek & Palatinus, 2000) | h = −13→13 |
Tmin = 0.023, Tmax = 0.078 | k = −43→45 |
246165 measured reflections | l = −70→69 |
Refinement top
Refinement on F2 | 0 restraints |
R[F2 > 2σ(F2)] = 0.066 | 135 constraints |
wR(F2) = 0.164 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.000484F2) |
S = 1.35 | (Δ/σ)max = 1.285 |
36071 reflections | Δρmax = 3.68 e Å−3 |
965 parameters | Δρmin = −2.48 e Å−3 |
Crystal data top
Ag4As10.23Pb20.21S58Sb13.56 | V = 10300 (3) Å3 |
Mr = 8896.54 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 8.3965 (5) Å | µ = 41.86 mm−1 |
b = 27.954 (7) Å | T = 293 K |
c = 43.884 (13) Å | 0.09 × 0.04 × 0.04 mm |
β = 90.061 (12)° | |
Data collection top
Nonius CCD diffractometer | 36071 independent reflections |
Absorption correction: gaussian Jana2006 (Petricek, Dusek & Palatinus, 2000) | 18992 reflections with I > 3σ(I) |
Tmin = 0.023, Tmax = 0.078 | Rint = 0.178 |
246165 measured reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.066 | 0 restraints |
wR(F2) = 0.164 | (Δ/σ)max = 1.285 |
S = 1.35 | Δρmax = 3.68 e Å−3 |
36071 reflections | Δρmin = −2.48 e Å−3 |
965 parameters | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Pb1 | 0.36763 (14) | 0.36216 (3) | 0.18873 (2) | 0.0223 (3) | |
Pb2 | 0.87463 (14) | 0.36391 (4) | 0.18918 (2) | 0.0242 (3) | |
Pb3 | 0.36370 (14) | 0.29977 (3) | 0.09552 (2) | 0.0239 (3) | |
Pb4 | 0.86185 (14) | 0.29243 (3) | 0.10178 (2) | 0.0243 (3) | |
Pb5 | 0.35693 (14) | 0.45226 (3) | 0.10872 (2) | 0.0250 (3) | |
Pb6 | 0.85479 (14) | 0.45238 (3) | 0.10944 (2) | 0.0256 (3) | |
Ag7 | 0.3362 (4) | 0.58389 (10) | 0.10610 (8) | 0.0555 (10) | |
Pb8 | 0.81865 (15) | 0.59875 (4) | 0.11581 (3) | 0.0323 (3) | |
As9 | 0.6226 (3) | 0.49315 (8) | 0.18644 (5) | 0.0159 (6) | |
Sb10 | 0.1312 (2) | 0.49109 (6) | 0.19319 (4) | 0.0210 (4) | |
Sb11 | 0.3725 (3) | 0.90657 (8) | 0.23240 (5) | 0.0173 (6) | 0.12 |
As11 | 0.3725 (3) | 0.90657 (8) | 0.23240 (5) | 0.0173 (6) | 0.88 |
Sb12 | 0.8665 (3) | 0.91492 (6) | 0.23679 (4) | 0.0203 (4) | 0.87 |
As12 | 0.8665 (3) | 0.91492 (6) | 0.23679 (4) | 0.0203 (4) | 0.13 |
Pb13 | 0.61281 (15) | 0.78747 (4) | 0.22624 (2) | 0.0293 (3) | |
Pb14 | 0.13196 (15) | 0.78428 (4) | 0.22712 (2) | 0.0250 (3) | |
Sb15 | 0.5937 (2) | 0.22519 (6) | 0.16976 (4) | 0.0191 (4) | 0.91 |
As15 | 0.5937 (2) | 0.22519 (6) | 0.16976 (4) | 0.0191 (4) | 0.09 |
As16 | 0.1231 (3) | 0.23186 (8) | 0.17065 (5) | 0.0163 (6) | |
Sb17 | 0.6199 (3) | 0.16758 (7) | 0.09448 (5) | 0.0210 (5) | 0.43 |
As17 | 0.6199 (3) | 0.16758 (7) | 0.09448 (5) | 0.0210 (5) | 0.57 |
Sb18 | 0.1139 (2) | 0.15868 (6) | 0.08751 (4) | 0.0215 (4) | |
Sb19 | 0.6161 (2) | 0.07517 (6) | 0.00797 (4) | 0.0168 (4) | 0.8 |
As19 | 0.6161 (2) | 0.07517 (6) | 0.00797 (4) | 0.0168 (4) | 0.2 |
Pb20 | 0.1146 (2) | 0.08099 (6) | 0.01537 (3) | 0.0319 (4) | 0.46 |
Sb20 | 0.1146 (2) | 0.08099 (6) | 0.01537 (3) | 0.0319 (4) | 0.54 |
Pb21 | 0.38579 (14) | 0.00515 (3) | 0.06394 (2) | 0.0222 (2) | |
Sb22 | 0.8772 (2) | 0.00802 (6) | 0.07129 (4) | 0.0177 (4) | 0.78 |
As22 | 0.8772 (2) | 0.00802 (6) | 0.07129 (4) | 0.0177 (4) | 0.22 |
Sb23 | 0.3700 (2) | 0.07949 (6) | 0.15271 (4) | 0.0186 (4) | 0.82 |
As23 | 0.3700 (2) | 0.07949 (6) | 0.15271 (4) | 0.0186 (4) | 0.18 |
Pb24 | 0.88296 (14) | 0.08179 (3) | 0.14700 (2) | 0.0230 (3) | |
Ag25 | 0.3523 (3) | 0.16014 (8) | 0.23146 (5) | 0.0351 (7) | |
Sb26 | 0.8696 (3) | 0.16689 (7) | 0.22674 (4) | 0.0208 (5) | 0.7 |
As26 | 0.8696 (3) | 0.16689 (7) | 0.22674 (4) | 0.0208 (5) | 0.3 |
Pb27 | 0.39721 (14) | 0.61845 (4) | 0.19934 (2) | 0.0276 (3) | |
Sb28 | 0.8947 (3) | 0.61462 (7) | 0.20042 (4) | 0.0210 (5) | 0.6 |
As28 | 0.8947 (3) | 0.61462 (7) | 0.20042 (4) | 0.0210 (5) | 0.4 |
Sb29 | 0.6118 (2) | 0.03729 (6) | 0.22421 (4) | 0.0211 (4) | |
Pb30 | 0.11604 (14) | 0.02959 (4) | 0.22269 (2) | 0.0251 (3) | |
Pb31 | 0.62627 (14) | 0.94878 (3) | 0.14183 (2) | 0.0233 (3) | |
Pb32 | 0.11873 (14) | 0.95038 (3) | 0.14272 (2) | 0.0227 (3) | |
Pb33a | 0.62472 (14) | 0.86693 (4) | 0.06450 (2) | 0.0248 (3) | |
Pb34a | 0.14489 (13) | 0.87105 (4) | 0.06308 (2) | 0.0233 (3) | |
Pb35 | 0.35797 (15) | 0.21290 (4) | 0.01550 (2) | 0.0273 (3) | |
Pb36 | 0.86164 (14) | 0.21330 (4) | 0.01791 (2) | 0.0237 (3) | |
As37 | 0.5987 (3) | 0.38671 (8) | 0.03818 (5) | 0.0162 (6) | 0.95 |
Sb37 | 0.5987 (3) | 0.38671 (8) | 0.03818 (5) | 0.0162 (6) | 0.05 |
Sb38 | 0.1380 (2) | 0.39220 (6) | 0.03406 (4) | 0.0207 (5) | 0.9 |
As38 | 0.1380 (2) | 0.39220 (6) | 0.03406 (4) | 0.0207 (5) | 0.1 |
Sb39 | 0.6318 (3) | 0.52810 (7) | 0.03770 (5) | 0.0220 (5) | 0.57 |
As39 | 0.6318 (3) | 0.52810 (7) | 0.03770 (5) | 0.0220 (5) | 0.43 |
Sb40 | 0.0989 (2) | 0.52584 (6) | 0.04232 (4) | 0.0201 (5) | 0.87 |
As40 | 0.0989 (2) | 0.52584 (6) | 0.04232 (4) | 0.0201 (5) | 0.13 |
Sb41 | 0.5784 (2) | 0.66010 (6) | 0.04420 (4) | 0.0215 (5) | |
As42 | 0.1522 (3) | 0.66143 (8) | 0.02030 (5) | 0.0173 (6) | |
As43 | 0.9503 (3) | 0.75165 (9) | 0.06151 (6) | 0.0176 (6) | |
Pb44a | 0.6387 (4) | 0.74091 (15) | 0.12709 (9) | 0.0228 (7) | 0.75 |
Sb44b | 0.650 (3) | 0.7466 (8) | 0.1205 (5) | 0.034 (4) | 0.25 |
Ag45 | 0.2654 (3) | 0.70516 (13) | 0.09631 (8) | 0.0543 (10) | |
Ag46 | 0.0835 (5) | 0.71966 (9) | 0.15450 (7) | 0.0559 (11) | |
Sb47 | 0.3303 (3) | 0.83235 (8) | 0.14525 (6) | 0.0260 (6) | 0.35 |
As47 | 0.3303 (3) | 0.83235 (8) | 0.14525 (6) | 0.0260 (6) | 0.65 |
As48 | 0.8846 (3) | 0.84764 (8) | 0.16134 (5) | 0.0169 (6) | |
S1 | 0.6128 (8) | 0.30470 (19) | 0.14902 (13) | 0.0185 (15) | |
S2 | 0.1178 (9) | 0.3032 (2) | 0.14703 (12) | 0.0178 (15) | |
S3 | 0.6084 (8) | 0.3777 (2) | 0.08942 (12) | 0.0156 (14) | |
S4 | 0.1212 (8) | 0.37573 (19) | 0.08806 (12) | 0.0159 (14) | |
S5 | 0.6167 (8) | 0.4229 (2) | 0.15998 (13) | 0.0174 (15) | |
S6 | 0.1232 (9) | 0.42371 (19) | 0.15807 (12) | 0.0172 (15) | |
S7 | 0.6268 (8) | 0.3412 (2) | 0.23469 (12) | 0.0174 (14) | |
S8 | 0.1314 (8) | 0.3382 (2) | 0.23789 (13) | 0.0177 (15) | |
S9 | 0.6118 (8) | 0.23581 (19) | 0.06312 (13) | 0.0172 (15) | |
S10 | 0.1119 (7) | 0.2392 (2) | 0.06355 (13) | 0.0170 (15) | |
S11 | 0.6102 (8) | 0.5196 (2) | 0.09193 (12) | 0.0164 (14) | |
S12 | 0.1065 (8) | 0.5302 (2) | 0.09812 (13) | 0.0176 (15) | |
S13 | 0.4124 (8) | 0.5310 (2) | 0.16301 (14) | 0.0203 (17) | |
S14 | 0.8350 (8) | 0.5246 (2) | 0.16117 (14) | 0.0184 (16) | |
S15 | 0.3397 (8) | 0.4508 (2) | 0.22736 (15) | 0.0179 (16) | |
S16 | 0.9195 (7) | 0.4492 (2) | 0.22794 (13) | 0.0164 (15) | |
S17 | 0.5801 (8) | 0.8792 (2) | 0.20257 (14) | 0.0201 (17) | |
S18 | 0.1613 (8) | 0.8827 (2) | 0.20223 (13) | 0.0179 (16) | |
S19 | 0.3391 (7) | 0.2442 (2) | 0.20238 (13) | 0.0188 (16) | |
S20 | 0.9211 (8) | 0.2497 (2) | 0.20391 (14) | 0.0198 (16) | |
S21 | 0.4117 (8) | 0.1926 (2) | 0.12933 (14) | 0.0201 (17) | |
S22 | 0.8298 (8) | 0.1955 (2) | 0.12646 (14) | 0.0204 (17) | |
S23 | 0.3354 (7) | 0.1299 (2) | 0.05158 (14) | 0.0184 (16) | |
S24 | 0.8962 (8) | 0.1267 (2) | 0.05336 (13) | 0.0174 (15) | |
S25 | 0.6067 (8) | 0.9543 (2) | 0.02238 (13) | 0.0210 (16) | |
S26 | 0.1601 (8) | 0.9522 (2) | 0.02319 (14) | 0.0204 (17) | |
S27 | 0.6556 (8) | 0.0338 (2) | 0.10331 (15) | 0.0230 (18) | |
S28 | 0.1024 (9) | 0.0356 (2) | 0.10293 (14) | 0.0207 (17) | |
S29 | 0.5970 (8) | 0.1057 (2) | 0.18492 (14) | 0.0204 (16) | |
S30 | 0.1581 (8) | 0.1115 (2) | 0.18398 (15) | 0.0217 (17) | |
S31 | 0.3492 (9) | 0.6990 (2) | 0.24609 (15) | 0.0242 (18) | |
S32 | 0.9218 (8) | 0.6860 (2) | 0.23571 (14) | 0.0208 (17) | |
S33 | 0.6860 (9) | 0.6526 (2) | 0.17319 (17) | 0.029 (2) | |
S34 | 0.0939 (9) | 0.6303 (3) | 0.16317 (16) | 0.030 (2) | |
S35 | 0.5988 (9) | 0.5746 (3) | 0.24488 (15) | 0.0267 (19) | |
S36 | 0.1625 (8) | 0.5719 (2) | 0.24762 (14) | 0.0204 (17) | |
S37 | 0.6358 (8) | 0.4985 (2) | 0.32563 (14) | 0.0190 (15) | |
S38 | 0.1140 (9) | 0.4981 (2) | 0.32276 (14) | 0.0199 (16) | |
S39 | 0.3796 (8) | 0.9258 (2) | 0.09634 (13) | 0.0171 (14) | |
S40 | 0.8829 (9) | 0.9279 (2) | 0.09136 (13) | 0.0200 (16) | |
S41 | 0.3884 (8) | 0.8440 (2) | 0.01412 (13) | 0.0190 (15) | |
S42 | 0.8890 (8) | 0.84341 (19) | 0.01686 (13) | 0.0162 (14) | |
S43 | 0.3975 (8) | 0.3338 (2) | 0.02800 (13) | 0.0176 (15) | |
S44 | 0.8137 (8) | 0.3337 (2) | 0.03128 (14) | 0.0202 (17) | |
S45 | 0.3230 (8) | 0.4604 (2) | 0.03968 (15) | 0.0202 (17) | |
S46 | 0.9069 (8) | 0.4616 (2) | 0.03874 (15) | 0.0190 (16) | |
S47 | 0.4112 (8) | 0.5896 (2) | 0.03314 (15) | 0.0231 (18) | |
S48 | 0.8246 (8) | 0.5900 (2) | 0.04252 (15) | 0.0216 (17) | |
S49 | 0.3297 (7) | 0.7174 (2) | 0.03390 (13) | 0.0188 (16) | |
S50 | 0.9310 (7) | 0.7104 (2) | 0.01616 (14) | 0.0180 (15) | |
S51 | 0.6874 (8) | 0.7623 (2) | 0.06275 (14) | 0.0198 (16) | |
S52 | 0.3758 (9) | 0.7929 (2) | 0.09786 (12) | 0.0218 (16) | |
S53 | 0.6749 (8) | 0.8420 (2) | 0.13026 (13) | 0.0186 (16) | |
S54 | 1.0593 (8) | 0.8227 (3) | 0.12564 (15) | 0.0236 (18) | |
S55 | 0.3550 (9) | 0.7631 (2) | 0.17457 (15) | 0.0255 (18) | |
S56 | 0.8673 (8) | 0.7755 (2) | 0.18359 (12) | 0.0187 (15) | |
S57 | 0.5126 (8) | 0.6530 (2) | 0.10049 (14) | 0.0219 (17) | |
S58 | 0.9728 (9) | 0.6938 (3) | 0.09658 (17) | 0.030 (2) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Pb1 | 0.0238 (5) | 0.0237 (4) | 0.0194 (4) | 0.0013 (4) | 0.0021 (4) | 0.0004 (3) |
Pb2 | 0.0275 (5) | 0.0248 (4) | 0.0203 (4) | −0.0005 (5) | 0.0044 (5) | 0.0006 (3) |
Pb3 | 0.0245 (5) | 0.0213 (4) | 0.0261 (4) | −0.0004 (4) | 0.0036 (4) | −0.0048 (3) |
Pb4 | 0.0283 (5) | 0.0211 (4) | 0.0233 (4) | 0.0012 (4) | 0.0003 (4) | −0.0024 (3) |
Pb5 | 0.0261 (5) | 0.0225 (4) | 0.0265 (5) | −0.0014 (4) | 0.0037 (4) | 0.0030 (4) |
Pb6 | 0.0273 (6) | 0.0205 (4) | 0.0288 (5) | 0.0005 (4) | 0.0021 (4) | 0.0033 (4) |
Ag7 | 0.0449 (17) | 0.0421 (14) | 0.080 (2) | −0.0317 (13) | 0.0088 (15) | −0.0074 (14) |
Pb8 | 0.0338 (6) | 0.0228 (5) | 0.0403 (6) | −0.0028 (4) | −0.0014 (5) | 0.0096 (4) |
As9 | 0.0154 (11) | 0.0151 (9) | 0.0171 (10) | 0.0010 (10) | 0.0030 (10) | −0.0006 (8) |
Sb10 | 0.0290 (9) | 0.0158 (6) | 0.0181 (7) | 0.0008 (7) | 0.0015 (7) | −0.0019 (5) |
Sb11 | 0.0123 (10) | 0.0238 (10) | 0.0157 (9) | 0.0011 (10) | 0.0012 (9) | −0.0001 (8) |
As11 | 0.0123 (10) | 0.0238 (10) | 0.0157 (9) | 0.0011 (10) | 0.0012 (9) | −0.0001 (8) |
Sb12 | 0.0254 (9) | 0.0153 (7) | 0.0203 (7) | −0.0007 (8) | 0.0023 (8) | 0.0029 (6) |
As12 | 0.0254 (9) | 0.0153 (7) | 0.0203 (7) | −0.0007 (8) | 0.0023 (8) | 0.0029 (6) |
Pb13 | 0.0302 (6) | 0.0264 (5) | 0.0312 (5) | 0.0003 (5) | 0.0105 (5) | 0.0028 (4) |
Pb14 | 0.0256 (5) | 0.0266 (4) | 0.0230 (4) | −0.0007 (5) | −0.0027 (4) | 0.0000 (4) |
Sb15 | 0.0247 (9) | 0.0146 (7) | 0.0182 (7) | −0.0004 (7) | −0.0003 (7) | 0.0007 (6) |
As15 | 0.0247 (9) | 0.0146 (7) | 0.0182 (7) | −0.0004 (7) | −0.0003 (7) | 0.0007 (6) |
As16 | 0.0172 (12) | 0.0144 (9) | 0.0175 (10) | −0.0006 (10) | 0.0017 (10) | 0.0007 (8) |
Sb17 | 0.0180 (10) | 0.0239 (9) | 0.0212 (9) | 0.0001 (9) | 0.0039 (9) | 0.0037 (7) |
As17 | 0.0180 (10) | 0.0239 (9) | 0.0212 (9) | 0.0001 (9) | 0.0039 (9) | 0.0037 (7) |
Sb18 | 0.0161 (8) | 0.0161 (6) | 0.0323 (8) | −0.0010 (7) | 0.0008 (7) | 0.0002 (6) |
Sb19 | 0.0166 (8) | 0.0176 (7) | 0.0160 (7) | −0.0021 (7) | 0.0017 (7) | 0.0012 (5) |
As19 | 0.0166 (8) | 0.0176 (7) | 0.0160 (7) | −0.0021 (7) | 0.0017 (7) | 0.0012 (5) |
Pb20 | 0.0249 (7) | 0.0453 (8) | 0.0256 (6) | 0.0033 (7) | 0.0036 (6) | 0.0110 (6) |
Sb20 | 0.0249 (7) | 0.0453 (8) | 0.0256 (6) | 0.0033 (7) | 0.0036 (6) | 0.0110 (6) |
Pb21 | 0.0238 (5) | 0.0180 (4) | 0.0248 (4) | 0.0005 (4) | 0.0016 (4) | 0.0021 (3) |
Sb22 | 0.0171 (8) | 0.0175 (7) | 0.0187 (7) | −0.0012 (7) | 0.0037 (7) | 0.0018 (6) |
As22 | 0.0171 (8) | 0.0175 (7) | 0.0187 (7) | −0.0012 (7) | 0.0037 (7) | 0.0018 (6) |
Sb23 | 0.0166 (8) | 0.0184 (7) | 0.0209 (7) | −0.0014 (7) | 0.0030 (7) | −0.0026 (6) |
As23 | 0.0166 (8) | 0.0184 (7) | 0.0209 (7) | −0.0014 (7) | 0.0030 (7) | −0.0026 (6) |
Pb24 | 0.0249 (5) | 0.0183 (4) | 0.0258 (4) | 0.0014 (4) | 0.0023 (4) | 0.0005 (3) |
Ag25 | 0.0497 (15) | 0.0209 (9) | 0.0347 (11) | 0.0000 (10) | 0.0020 (11) | 0.0079 (8) |
Sb26 | 0.0229 (9) | 0.0237 (8) | 0.0156 (7) | 0.0023 (8) | 0.0047 (8) | 0.0011 (6) |
As26 | 0.0229 (9) | 0.0237 (8) | 0.0156 (7) | 0.0023 (8) | 0.0047 (8) | 0.0011 (6) |
Pb27 | 0.0262 (6) | 0.0308 (5) | 0.0258 (5) | 0.0014 (5) | 0.0009 (4) | 0.0021 (4) |
Sb28 | 0.0188 (10) | 0.0270 (9) | 0.0174 (8) | −0.0015 (8) | 0.0004 (8) | 0.0035 (7) |
As28 | 0.0188 (10) | 0.0270 (9) | 0.0174 (8) | −0.0015 (8) | 0.0004 (8) | 0.0035 (7) |
Sb29 | 0.0201 (8) | 0.0234 (7) | 0.0199 (7) | −0.0023 (7) | 0.0001 (7) | −0.0010 (6) |
Pb30 | 0.0268 (5) | 0.0238 (4) | 0.0247 (4) | −0.0029 (5) | 0.0018 (4) | 0.0027 (3) |
Pb31 | 0.0212 (5) | 0.0215 (4) | 0.0271 (5) | 0.0024 (4) | 0.0002 (4) | −0.0021 (3) |
Pb32 | 0.0210 (5) | 0.0191 (4) | 0.0279 (5) | −0.0007 (4) | 0.0018 (4) | −0.0030 (3) |
Pb33a | 0.0229 (5) | 0.0267 (4) | 0.0248 (4) | 0.0024 (5) | −0.0004 (5) | −0.0059 (4) |
Pb34a | 0.0231 (5) | 0.0241 (4) | 0.0227 (4) | −0.0045 (4) | 0.0040 (4) | −0.0021 (3) |
Pb35 | 0.0274 (6) | 0.0254 (5) | 0.0291 (5) | 0.0028 (5) | 0.0029 (5) | −0.0013 (4) |
Pb36 | 0.0232 (5) | 0.0261 (4) | 0.0218 (4) | −0.0039 (4) | 0.0022 (4) | 0.0002 (3) |
As37 | 0.0145 (11) | 0.0182 (10) | 0.0159 (10) | −0.0006 (9) | 0.0034 (9) | −0.0020 (8) |
Sb37 | 0.0145 (11) | 0.0182 (10) | 0.0159 (10) | −0.0006 (9) | 0.0034 (9) | −0.0020 (8) |
Sb38 | 0.0253 (9) | 0.0193 (7) | 0.0175 (7) | −0.0057 (8) | 0.0013 (7) | 0.0000 (6) |
As38 | 0.0253 (9) | 0.0193 (7) | 0.0175 (7) | −0.0057 (8) | 0.0013 (7) | 0.0000 (6) |
Sb39 | 0.0179 (9) | 0.0229 (9) | 0.0251 (9) | −0.0022 (9) | 0.0020 (9) | 0.0077 (7) |
As39 | 0.0179 (9) | 0.0229 (9) | 0.0251 (9) | −0.0022 (9) | 0.0020 (9) | 0.0077 (7) |
Sb40 | 0.0200 (9) | 0.0201 (7) | 0.0202 (7) | −0.0037 (7) | 0.0025 (7) | 0.0009 (6) |
As40 | 0.0200 (9) | 0.0201 (7) | 0.0202 (7) | −0.0037 (7) | 0.0025 (7) | 0.0009 (6) |
Sb41 | 0.0203 (8) | 0.0162 (7) | 0.0281 (8) | −0.0026 (6) | −0.0015 (7) | 0.0012 (6) |
As42 | 0.0144 (12) | 0.0173 (10) | 0.0203 (11) | 0.0000 (9) | 0.0025 (9) | −0.0006 (8) |
As43 | 0.0201 (12) | 0.0134 (10) | 0.0194 (11) | −0.0015 (9) | 0.0039 (10) | 0.0019 (9) |
Pb44a | 0.0259 (12) | 0.0197 (9) | 0.0227 (14) | −0.0043 (10) | 0.0044 (11) | 0.0000 (8) |
Sb44b | 0.046 (7) | 0.040 (8) | 0.016 (8) | −0.032 (6) | 0.030 (6) | −0.012 (6) |
Ag45 | 0.0286 (14) | 0.074 (2) | 0.0603 (19) | 0.0093 (14) | −0.0050 (12) | −0.0083 (16) |
Ag46 | 0.081 (3) | 0.0287 (12) | 0.0576 (17) | −0.0063 (14) | 0.0141 (16) | −0.0071 (11) |
Sb47 | 0.0223 (11) | 0.0246 (10) | 0.0310 (11) | 0.0085 (9) | 0.0100 (10) | 0.0095 (9) |
As47 | 0.0223 (11) | 0.0246 (10) | 0.0310 (11) | 0.0085 (9) | 0.0100 (10) | 0.0095 (9) |
As48 | 0.0158 (11) | 0.0143 (9) | 0.0205 (10) | −0.0007 (10) | 0.0020 (10) | −0.0043 (8) |
S1 | 0.023 (3) | 0.009 (2) | 0.023 (3) | 0.001 (2) | 0.002 (3) | −0.0015 (19) |
S2 | 0.023 (3) | 0.015 (2) | 0.016 (2) | −0.003 (3) | 0.001 (3) | 0.0014 (19) |
S3 | 0.018 (3) | 0.017 (2) | 0.011 (2) | −0.002 (2) | 0.003 (2) | −0.0033 (18) |
S4 | 0.018 (3) | 0.016 (2) | 0.014 (2) | 0.002 (2) | 0.006 (2) | 0.0042 (18) |
S5 | 0.016 (3) | 0.016 (2) | 0.020 (2) | 0.001 (2) | 0.001 (2) | −0.0014 (19) |
S6 | 0.022 (3) | 0.014 (2) | 0.015 (2) | −0.006 (3) | 0.004 (2) | 0.0013 (18) |
S7 | 0.018 (3) | 0.020 (2) | 0.015 (2) | −0.003 (3) | 0.003 (2) | −0.0038 (19) |
S8 | 0.019 (3) | 0.018 (2) | 0.016 (2) | 0.000 (3) | 0.004 (2) | 0.0016 (19) |
S9 | 0.017 (3) | 0.014 (2) | 0.020 (3) | 0.000 (2) | 0.002 (2) | 0.000 (2) |
S10 | 0.013 (3) | 0.015 (2) | 0.023 (3) | −0.001 (2) | 0.003 (2) | −0.002 (2) |
S11 | 0.015 (3) | 0.018 (2) | 0.016 (2) | −0.004 (2) | 0.002 (2) | 0.0049 (19) |
S12 | 0.014 (3) | 0.021 (3) | 0.017 (2) | 0.000 (2) | 0.002 (2) | 0.001 (2) |
S13 | 0.017 (3) | 0.025 (3) | 0.020 (3) | −0.001 (2) | 0.001 (2) | 0.003 (2) |
S14 | 0.020 (3) | 0.013 (2) | 0.022 (3) | −0.005 (2) | −0.002 (2) | −0.001 (2) |
S15 | 0.021 (3) | 0.017 (2) | 0.016 (3) | 0.001 (2) | 0.003 (3) | 0.003 (2) |
S16 | 0.015 (3) | 0.018 (3) | 0.016 (3) | 0.000 (2) | 0.002 (2) | −0.004 (2) |
S17 | 0.020 (3) | 0.027 (3) | 0.014 (3) | 0.003 (2) | 0.005 (2) | 0.003 (2) |
S18 | 0.018 (3) | 0.019 (3) | 0.016 (3) | 0.000 (2) | 0.001 (2) | 0.003 (2) |
S19 | 0.015 (3) | 0.027 (3) | 0.015 (2) | 0.002 (2) | −0.001 (2) | −0.001 (2) |
S20 | 0.021 (3) | 0.021 (3) | 0.018 (3) | 0.000 (2) | 0.000 (2) | 0.004 (2) |
S21 | 0.020 (3) | 0.019 (3) | 0.021 (3) | −0.003 (2) | 0.001 (2) | −0.002 (2) |
S22 | 0.027 (3) | 0.013 (2) | 0.022 (3) | 0.000 (2) | 0.000 (2) | 0.000 (2) |
S23 | 0.013 (3) | 0.017 (3) | 0.025 (3) | −0.004 (2) | 0.002 (2) | 0.001 (2) |
S24 | 0.014 (3) | 0.014 (2) | 0.023 (3) | −0.005 (2) | −0.002 (2) | 0.000 (2) |
S25 | 0.017 (3) | 0.016 (3) | 0.030 (3) | 0.000 (2) | −0.005 (2) | 0.009 (2) |
S26 | 0.021 (3) | 0.020 (3) | 0.020 (3) | 0.001 (2) | 0.003 (2) | 0.002 (2) |
S27 | 0.022 (3) | 0.019 (3) | 0.028 (3) | 0.003 (2) | 0.006 (3) | 0.002 (2) |
S28 | 0.026 (3) | 0.016 (2) | 0.020 (3) | −0.003 (3) | 0.003 (3) | 0.001 (2) |
S29 | 0.023 (3) | 0.015 (2) | 0.023 (3) | 0.002 (2) | −0.001 (3) | 0.002 (2) |
S30 | 0.023 (3) | 0.019 (3) | 0.024 (3) | −0.005 (2) | 0.002 (3) | 0.002 (2) |
S31 | 0.026 (4) | 0.019 (3) | 0.028 (3) | −0.001 (3) | 0.001 (3) | 0.000 (2) |
S32 | 0.022 (3) | 0.020 (3) | 0.021 (3) | −0.001 (2) | 0.002 (2) | −0.004 (2) |
S33 | 0.028 (4) | 0.023 (3) | 0.035 (4) | −0.003 (3) | −0.001 (3) | 0.009 (3) |
S34 | 0.028 (4) | 0.028 (3) | 0.032 (3) | 0.006 (3) | 0.002 (3) | 0.008 (3) |
S35 | 0.018 (3) | 0.036 (4) | 0.026 (3) | −0.002 (3) | 0.007 (3) | 0.002 (3) |
S36 | 0.021 (3) | 0.018 (3) | 0.022 (3) | 0.001 (2) | 0.005 (2) | 0.001 (2) |
S37 | 0.013 (3) | 0.016 (2) | 0.028 (3) | −0.003 (2) | 0.001 (3) | 0.002 (2) |
S38 | 0.019 (3) | 0.015 (2) | 0.025 (3) | −0.003 (3) | 0.004 (3) | 0.000 (2) |
S39 | 0.014 (3) | 0.019 (2) | 0.018 (2) | −0.001 (2) | 0.005 (2) | −0.0008 (19) |
S40 | 0.021 (3) | 0.017 (2) | 0.022 (3) | −0.002 (3) | 0.004 (3) | 0.001 (2) |
S41 | 0.021 (3) | 0.021 (3) | 0.016 (2) | 0.003 (3) | 0.002 (2) | 0.001 (2) |
S42 | 0.019 (3) | 0.011 (2) | 0.018 (2) | −0.006 (2) | 0.000 (2) | −0.0024 (19) |
S43 | 0.015 (3) | 0.020 (3) | 0.017 (2) | −0.003 (2) | 0.000 (2) | −0.002 (2) |
S44 | 0.018 (3) | 0.024 (3) | 0.019 (3) | 0.005 (2) | 0.004 (2) | −0.005 (2) |
S45 | 0.020 (3) | 0.020 (3) | 0.021 (3) | −0.003 (2) | 0.002 (2) | −0.002 (2) |
S46 | 0.019 (3) | 0.013 (2) | 0.025 (3) | 0.002 (2) | −0.003 (2) | 0.000 (2) |
S47 | 0.024 (3) | 0.018 (3) | 0.028 (3) | 0.000 (2) | −0.001 (3) | −0.002 (2) |
S48 | 0.022 (3) | 0.017 (3) | 0.026 (3) | −0.004 (2) | 0.005 (2) | 0.009 (2) |
S49 | 0.019 (3) | 0.019 (3) | 0.018 (3) | 0.000 (2) | 0.000 (2) | −0.002 (2) |
S50 | 0.015 (3) | 0.019 (3) | 0.021 (3) | 0.003 (2) | 0.004 (2) | −0.004 (2) |
S51 | 0.025 (3) | 0.015 (2) | 0.020 (3) | 0.006 (2) | 0.007 (2) | 0.000 (2) |
S52 | 0.022 (3) | 0.026 (3) | 0.017 (2) | 0.001 (3) | 0.001 (3) | −0.006 (2) |
S53 | 0.023 (3) | 0.014 (2) | 0.018 (3) | 0.003 (2) | 0.005 (2) | 0.006 (2) |
S54 | 0.019 (3) | 0.029 (3) | 0.022 (3) | 0.000 (3) | 0.007 (2) | 0.000 (3) |
S55 | 0.031 (4) | 0.020 (3) | 0.025 (3) | 0.005 (3) | 0.009 (3) | 0.003 (2) |
S56 | 0.016 (3) | 0.023 (3) | 0.017 (2) | −0.002 (3) | 0.002 (2) | 0.002 (2) |
S57 | 0.025 (3) | 0.020 (3) | 0.020 (3) | −0.002 (2) | 0.001 (2) | −0.002 (2) |
S58 | 0.029 (4) | 0.030 (3) | 0.030 (4) | −0.010 (3) | −0.006 (3) | 0.013 (3) |
Bond lengths (Å) top
Pb1—S1 | 3.138 (6) | Pb24—S30i | 2.944 (7) |
Pb1—S2 | 3.236 (6) | Pb24—S38vi | 2.690 (6) |
Pb1—S5 | 2.974 (6) | Ag25—S19 | 2.677 (7) |
Pb1—S6 | 2.998 (6) | Ag25—S29 | 3.271 (7) |
Pb1—S7 | 3.026 (6) | Ag25—S30 | 2.976 (7) |
Pb1—S8 | 3.005 (6) | Ag25—S31vi | 2.905 (8) |
Pb1—S15 | 3.012 (6) | Ag25—S32vi | 2.809 (7) |
Pb1—S19 | 3.359 (7) | Ag25—S35vi | 2.640 (8) |
Pb2—S1 | 3.269 (6) | Sb26—S20 | 2.558 (7) |
Pb2—S2i | 3.234 (6) | Sb26—S29 | 3.397 (7) |
Pb2—S5 | 3.009 (6) | Sb26—S30i | 3.432 (7) |
Pb2—S6i | 3.002 (6) | Sb26—S31vi | 2.366 (7) |
Pb2—S7 | 2.952 (6) | Sb26—S32xi | 2.465 (7) |
Pb2—S8i | 3.122 (6) | Sb26—S36vi | 2.897 (7) |
Pb2—S16 | 2.953 (6) | As26—S20 | 2.558 (7) |
Pb2—S20 | 3.282 (7) | As26—S29 | 3.397 (7) |
Pb3—S1 | 3.149 (7) | As26—S30i | 3.432 (7) |
Pb3—S2 | 3.061 (6) | As26—S31vi | 2.366 (7) |
Pb3—S3 | 3.006 (6) | As26—S32xi | 2.465 (7) |
Pb3—S4 | 2.960 (6) | As26—S36vi | 2.897 (7) |
Pb3—S9 | 3.091 (6) | Pb27—S13 | 2.921 (7) |
Pb3—S10 | 3.051 (6) | Pb27—S31 | 3.072 (7) |
Pb3—S21 | 3.367 (6) | Pb27—S33 | 2.846 (8) |
Pb3—S43 | 3.124 (6) | Pb27—S34 | 3.021 (8) |
Pb4—S1 | 2.963 (7) | Pb27—S35 | 2.893 (7) |
Pb4—S2i | 2.943 (7) | Pb27—S36 | 3.171 (7) |
Pb4—S3 | 3.241 (6) | Sb28—S14 | 3.090 (6) |
Pb4—S4i | 3.244 (6) | Sb28—S32 | 2.537 (7) |
Pb4—S9 | 3.130 (6) | Sb28—S33 | 2.373 (8) |
Pb4—S10i | 3.070 (6) | Sb28—S34i | 2.378 (8) |
Pb4—S22 | 2.931 (6) | Sb28—S35 | 3.350 (7) |
Pb4—S44 | 3.327 (7) | Sb28—S36i | 3.284 (7) |
Pb5—S3 | 3.085 (6) | As28—S14 | 3.090 (6) |
Pb5—S4 | 3.053 (6) | As28—S32 | 2.537 (7) |
Pb5—S5 | 3.241 (6) | As28—S33 | 2.373 (8) |
Pb5—S6 | 3.028 (6) | As28—S34i | 2.378 (8) |
Pb5—S11 | 2.933 (6) | As28—S35 | 3.350 (7) |
Pb5—S12 | 3.064 (6) | As28—S36i | 3.284 (7) |
Pb5—S13 | 3.277 (7) | Sb29—S15vi | 3.244 (6) |
Pb5—S45 | 3.052 (7) | Sb29—S29 | 2.578 (6) |
Pb6—S3 | 3.069 (6) | Sb29—S35vi | 2.459 (7) |
Pb6—S4i | 3.236 (6) | Sb29—S36vi | 2.462 (7) |
Pb6—S5 | 3.096 (6) | Sb29—S37vi | 3.208 (7) |
Pb6—S6i | 3.208 (6) | Sb29—S38vi | 3.277 (7) |
Pb6—S11 | 2.887 (6) | Pb30—S16vi | 3.136 (6) |
Pb6—S12i | 3.073 (6) | Pb30—S30 | 2.873 (6) |
Pb6—S14 | 3.043 (6) | Pb30—S35vi | 3.057 (7) |
Pb6—S46 | 3.144 (7) | Pb30—S36xii | 2.925 (7) |
Ag7—S11 | 2.985 (7) | Pb30—S37vi | 3.096 (7) |
Ag7—S12 | 2.469 (7) | Pb30—S38xii | 2.915 (7) |
Ag7—S13 | 2.973 (7) | Pb31—S17 | 3.323 (6) |
Ag7—S34 | 3.477 (8) | Pb31—S27xiii | 2.928 (7) |
Ag7—S47 | 3.267 (8) | Pb31—S37iii | 2.967 (6) |
Ag7—S57 | 2.447 (7) | Pb31—S38iii | 3.013 (7) |
Pb8—S11 | 3.010 (6) | Pb31—S39 | 2.949 (6) |
Pb8—S12i | 3.180 (6) | Pb31—S40 | 3.143 (7) |
Pb8—S14 | 2.877 (6) | Pb31—S53 | 3.055 (6) |
Pb8—S33 | 3.137 (8) | Pb32—S18 | 3.245 (6) |
Pb8—S34i | 3.233 (8) | Pb32—S28xiii | 2.956 (6) |
Pb8—S48 | 3.226 (7) | Pb32—S37iii | 2.827 (6) |
Pb8—S57 | 3.059 (7) | Pb32—S38v | 2.808 (7) |
Pb8—S58 | 3.072 (8) | Pb32—S39 | 3.066 (6) |
As9—S5 | 2.282 (6) | Pb32—S40ii | 3.067 (7) |
As9—S13 | 2.301 (7) | Pb32—S54ii | 3.681 (7) |
As9—S14 | 2.277 (7) | Pb33a—S25 | 3.068 (6) |
As9—S15 | 3.202 (7) | Pb33a—S39 | 2.981 (6) |
As9—S16 | 3.324 (7) | Pb33a—S40 | 3.000 (7) |
As9—S35 | 3.434 (8) | Pb33a—S41 | 3.040 (6) |
Sb10—S6 | 2.435 (6) | Pb33a—S42 | 3.117 (6) |
Sb10—S13 | 2.927 (7) | Pb33a—S51 | 2.973 (6) |
Sb10—S14ii | 3.008 (7) | Pb33a—S52 | 3.283 (7) |
Sb10—S15 | 2.566 (7) | Pb33a—S53 | 2.999 (6) |
Sb10—S16ii | 2.618 (6) | Pb34a—S26 | 2.868 (6) |
Sb10—S36 | 3.298 (7) | Pb34a—S39 | 2.891 (6) |
Sb11—S7iii | 2.328 (6) | Pb34a—S40ii | 2.983 (7) |
Sb11—S15iii | 3.240 (7) | Pb34a—S41 | 3.060 (6) |
Sb11—S16iii | 3.232 (6) | Pb34a—S42ii | 3.056 (6) |
Sb11—S17 | 2.310 (7) | Pb34a—S52 | 3.296 (6) |
Sb11—S18 | 2.312 (7) | Pb34a—S54ii | 3.142 (7) |
Sb11—S37iii | 3.619 (6) | Pb35—S9 | 3.055 (6) |
As11—S7iii | 2.328 (6) | Pb35—S10 | 3.041 (6) |
As11—S15iii | 3.240 (7) | Pb35—S23 | 2.815 (6) |
As11—S16iii | 3.232 (6) | Pb35—S41viii | 2.958 (7) |
As11—S17 | 2.310 (7) | Pb35—S42viii | 2.967 (6) |
As11—S18 | 2.312 (7) | Pb35—S43 | 3.439 (6) |
As11—S37iii | 3.619 (6) | Pb35—S50viii | 3.524 (6) |
Sb12—S8iii | 2.415 (6) | Pb35—S51viii | 3.524 (7) |
Sb12—S15iii | 2.544 (7) | Pb36—S9 | 2.954 (6) |
Sb12—S16iv | 2.559 (6) | Pb36—S10i | 2.994 (6) |
Sb12—S17 | 3.008 (7) | Pb36—S24 | 2.894 (6) |
Sb12—S18i | 3.038 (7) | Pb36—S41viii | 2.993 (7) |
Sb12—S38iii | 3.501 (6) | Pb36—S42xiv | 3.036 (6) |
As12—S8iii | 2.415 (6) | Pb36—S44 | 3.440 (7) |
As12—S15iii | 2.544 (7) | Pb36—S49viii | 3.392 (6) |
As12—S16iv | 2.559 (6) | Pb36—S50xiv | 3.132 (6) |
As12—S17 | 3.008 (7) | As37—S3 | 2.264 (6) |
As12—S18i | 3.038 (7) | As37—S43 | 2.291 (7) |
As12—S38iii | 3.501 (6) | As37—S44 | 2.354 (7) |
Pb13—S7iii | 3.040 (6) | As37—S45 | 3.100 (7) |
Pb13—S8iii | 3.018 (6) | As37—S46 | 3.329 (7) |
Pb13—S17 | 2.779 (7) | As37—S47viii | 3.200 (7) |
Pb13—S19iii | 3.382 (6) | Sb37—S3 | 2.264 (6) |
Pb13—S31 | 3.431 (7) | Sb37—S43 | 2.291 (7) |
Pb13—S55 | 3.210 (7) | Sb37—S44 | 2.354 (7) |
Pb13—S56 | 2.859 (6) | Sb37—S45 | 3.100 (7) |
Pb14—S7iii | 3.075 (6) | Sb37—S46 | 3.329 (7) |
Pb14—S8v | 3.084 (6) | Sb37—S47viii | 3.200 (7) |
Pb14—S18 | 2.971 (6) | Sb38—S4 | 2.418 (6) |
Pb14—S20iii | 3.208 (6) | Sb38—S43 | 2.736 (6) |
Pb14—S31 | 3.116 (7) | Sb38—S44ii | 3.179 (7) |
Pb14—S32ii | 3.286 (6) | Sb38—S45 | 2.472 (7) |
Pb14—S55 | 3.027 (7) | Sb38—S46ii | 2.752 (6) |
Pb14—S56ii | 2.942 (6) | Sb38—S48viii | 3.411 (7) |
Sb15—S1 | 2.407 (6) | Sb38—S50viii | 3.664 (6) |
Sb15—S19 | 2.626 (6) | As38—S4 | 2.418 (6) |
Sb15—S20 | 3.206 (7) | As38—S43 | 2.736 (6) |
Sb15—S21 | 2.514 (7) | As38—S44ii | 3.179 (7) |
Sb15—S22 | 2.868 (7) | As38—S45 | 2.472 (7) |
Sb15—S29 | 3.406 (6) | As38—S46ii | 2.752 (6) |
Sb15—S31vi | 3.796 (7) | As38—S48viii | 3.411 (7) |
As15—S1 | 2.407 (6) | As38—S50viii | 3.664 (6) |
As15—S19 | 2.626 (6) | Sb39—S11 | 2.399 (6) |
As15—S20 | 3.206 (7) | Sb39—S45 | 3.210 (7) |
As15—S21 | 2.514 (7) | Sb39—S45viii | 3.431 (7) |
As15—S22 | 2.868 (7) | Sb39—S46 | 2.965 (7) |
As15—S29 | 3.406 (6) | Sb39—S47 | 2.535 (7) |
As15—S31vi | 3.796 (7) | Sb39—S48 | 2.379 (7) |
As16—S2 | 2.249 (6) | As39—S11 | 2.399 (6) |
As16—S19 | 2.314 (7) | As39—S45 | 3.210 (7) |
As16—S20ii | 2.291 (7) | As39—S45viii | 3.431 (7) |
As16—S21 | 3.218 (7) | As39—S46 | 2.965 (7) |
As16—S22ii | 3.297 (7) | As39—S47 | 2.535 (7) |
As16—S30 | 3.427 (7) | As39—S48 | 2.379 (7) |
Sb17—S9 | 2.353 (6) | Sb40—S12 | 2.452 (6) |
Sb17—S21 | 2.424 (7) | Sb40—S45 | 2.626 (7) |
Sb17—S22 | 2.385 (7) | Sb40—S46ii | 2.418 (6) |
Sb17—S23 | 3.220 (7) | Sb40—S46viii | 3.575 (7) |
Sb17—S24 | 3.153 (7) | Sb40—S47 | 3.196 (7) |
Sb17—S27 | 3.771 (7) | Sb40—S48ii | 2.919 (7) |
As17—S9 | 2.353 (6) | As40—S12 | 2.452 (6) |
As17—S21 | 2.424 (7) | As40—S45 | 2.626 (7) |
As17—S22 | 2.385 (7) | As40—S46ii | 2.418 (6) |
As17—S23 | 3.220 (7) | As40—S46viii | 3.575 (7) |
As17—S24 | 3.153 (7) | As40—S47 | 3.196 (7) |
As17—S27 | 3.771 (7) | As40—S48ii | 2.919 (7) |
Sb18—S10 | 2.485 (6) | Sb41—S43viii | 3.179 (6) |
Sb18—S21 | 3.245 (7) | Sb41—S47 | 2.468 (7) |
Sb18—S22ii | 3.108 (7) | Sb41—S48 | 2.849 (7) |
Sb18—S23 | 2.567 (6) | Sb41—S49 | 2.671 (6) |
Sb18—S24ii | 2.528 (6) | Sb41—S50 | 3.500 (6) |
Sb18—S28 | 3.509 (6) | Sb41—S51 | 3.109 (6) |
Sb19—S23 | 3.398 (6) | Sb41—S57 | 2.538 (7) |
Sb19—S24 | 3.404 (6) | As42—S44viii | 2.286 (7) |
Sb19—S25vii | 3.437 (6) | As42—S47 | 3.014 (7) |
Sb19—S25viii | 2.441 (6) | As42—S48ii | 3.535 (7) |
Sb19—S26viii | 2.446 (7) | As42—S49 | 2.242 (7) |
Sb19—S41viii | 2.458 (6) | As42—S50ii | 2.315 (7) |
As19—S23 | 3.398 (6) | As42—S58ii | 3.779 (8) |
As19—S24 | 3.404 (6) | As43—S42 | 3.269 (6) |
As19—S25vii | 3.437 (6) | As43—S49i | 3.539 (7) |
As19—S25viii | 2.441 (6) | As43—S50 | 2.306 (7) |
As19—S26viii | 2.446 (7) | As43—S51 | 2.228 (7) |
As19—S41viii | 2.458 (6) | As43—S54 | 3.565 (7) |
Pb20—S23 | 2.799 (6) | As43—S58 | 2.241 (8) |
Pb20—S24ii | 2.787 (6) | Pb44a—S33 | 3.216 (8) |
Pb20—S25viii | 3.031 (6) | Pb44a—S51 | 2.915 (7) |
Pb20—S26vii | 3.637 (7) | Pb44a—S52 | 2.939 (8) |
Pb20—S26ix | 3.009 (7) | Pb44a—S53 | 2.845 (7) |
Pb20—S42viii | 2.543 (6) | Pb44a—S55 | 3.224 (8) |
Sb20—S23 | 2.799 (6) | Pb44a—S56 | 3.283 (7) |
Sb20—S24ii | 2.787 (6) | Pb44a—S57 | 2.920 (8) |
Sb20—S25viii | 3.031 (6) | Pb44a—S58 | 3.374 (9) |
Sb20—S26vii | 3.637 (7) | Sb44b—S33 | 3.51 (2) |
Sb20—S26ix | 3.009 (7) | Sb44b—S51 | 2.59 (2) |
Sb20—S42viii | 2.543 (6) | Sb44b—S52 | 2.82 (3) |
Pb21—S23 | 3.554 (6) | Sb44b—S53 | 2.71 (2) |
Pb21—S25vii | 2.963 (6) | Sb44b—S55 | 3.46 (2) |
Pb21—S26vii | 2.998 (7) | Sb44b—S56 | 3.42 (2) |
Pb21—S27 | 2.961 (7) | Sb44b—S57 | 2.99 (2) |
Pb21—S28 | 3.050 (7) | Sb44b—S58 | 3.26 (3) |
Pb21—S39vii | 2.636 (6) | Ag45—S49 | 2.812 (7) |
Sb22—S24 | 3.412 (6) | Ag45—S52 | 2.624 (7) |
Sb22—S25vii | 3.468 (6) | Ag45—S57 | 2.543 (7) |
Sb22—S26x | 3.539 (7) | Ag45—S58ii | 2.478 (8) |
Sb22—S27 | 2.440 (7) | Ag46—S34 | 2.527 (8) |
Sb22—S28i | 2.471 (7) | Ag46—S54ii | 3.154 (8) |
Sb22—S40vii | 2.407 (6) | Ag46—S55 | 2.729 (8) |
As22—S24 | 3.412 (6) | Ag46—S56ii | 2.713 (7) |
As22—S25vii | 3.468 (6) | Ag46—S58ii | 2.802 (8) |
As22—S26x | 3.539 (7) | Sb47—S17 | 3.528 (7) |
As22—S27 | 2.440 (7) | Sb47—S18 | 3.200 (7) |
As22—S28i | 2.471 (7) | Sb47—S39 | 3.405 (6) |
As22—S40vii | 2.407 (6) | Sb47—S52 | 2.384 (6) |
Sb23—S21 | 3.343 (7) | Sb47—S53 | 2.979 (7) |
Sb23—S27 | 3.474 (7) | Sb47—S54ii | 2.449 (7) |
Sb23—S28 | 3.367 (7) | Sb47—S55 | 2.333 (7) |
Sb23—S29 | 2.484 (7) | As47—S17 | 3.528 (7) |
Sb23—S30 | 2.418 (7) | As47—S18 | 3.200 (7) |
Sb23—S37vi | 2.456 (6) | As47—S39 | 3.405 (6) |
As23—S21 | 3.343 (7) | As47—S52 | 2.384 (6) |
As23—S27 | 3.474 (7) | As47—S53 | 2.979 (7) |
As23—S28 | 3.367 (7) | As47—S54ii | 2.449 (7) |
As23—S29 | 2.484 (7) | As47—S55 | 2.333 (7) |
As23—S30 | 2.418 (7) | As48—S17 | 3.253 (7) |
As23—S37vi | 2.456 (6) | As48—S18i | 3.096 (7) |
Pb24—S22 | 3.333 (6) | As48—S53 | 2.234 (7) |
Pb24—S27 | 3.021 (7) | As48—S54 | 2.255 (7) |
Pb24—S28i | 2.966 (7) | As48—S56 | 2.245 (6) |
Pb24—S29 | 2.995 (7) | | |
Symmetry codes: (i) x+1, y, z; (ii) x−1, y, z; (iii) −x+1, y+1/2, −z+1/2; (iv) −x+2, y+1/2, −z+1/2; (v) −x, y+1/2, −z+1/2; (vi) −x+1, y−1/2, −z+1/2; (vii) x, y−1, z; (viii) −x+1, −y+1, −z; (ix) −x, −y+1, −z; (x) x+1, y−1, z; (xi) −x+2, y−1/2, −z+1/2; (xii) −x, y−1/2, −z+1/2; (xiii) x, y+1, z; (xiv) −x+2, −y+1, −z. |
Experimental details
| (sterryite) | (parasterryite) |
Crystal data |
Chemical formula | Ag1.86As7.06Bi0.1Cu1.73Hg0.24Pb19.13S56Sb16.47Tl0.24 | Ag4As10.23Pb20.21S58Sb13.56 |
Mr | 8721.7 | 8896.54 |
Crystal system, space group | Monoclinic, P21/n | Monoclinic, P21/c |
Temperature (K) | 293 | 293 |
a, b, c (Å) | 8.1891 (10), 28.5294 (13), 42.98 (2) | 8.3965 (5), 27.954 (7), 43.884 (13) |
β (°) | 94.896 (8) | 90.061 (12) |
V (Å3) | 10004.78 | 10300 (3) |
Z | 4 | 4 |
Radiation type | Mo Kα | Mo Kα |
µ (mm−1) | 41.57 | 41.86 |
Crystal size (mm) | 0.14 × 0.08 × 0.03 | 0.09 × 0.04 × 0.04 |
|
Data collection |
Diffractometer | Nonius CCD diffractometer | Nonius CCD diffractometer |
Absorption correction | Gaussian Jana2006 (Petricek, Dusek & Palatinus, 2000) | Gaussian Jana2006 (Petricek, Dusek & Palatinus, 2000) |
Tmin, Tmax | 0.194, 0.594 | 0.023, 0.078 |
No. of measured, independent and observed [I > 3σ(I)] reflections | 177315, 22702, 13875 | 246165, 36071, 18992 |
Rint | 0.273 | 0.178 |
(sin θ/λ)max (Å−1) | 0.807 | 0.807 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.135, 0.170, 3.16 | 0.066, 0.164, 1.35 |
No. of reflections | 22702 | 36071 |
No. of parameters | 652 | 965 |
(Δ/σ)max | 0.029 | 1.285 |
Δρmax, Δρmin (e Å−3) | 10.46, −8.35 | 3.68, −2.48 |
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