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The crystal structure of a Se-rich antimonpearceite has been solved and refined by means of X-ray diffraction data collected at temperatures above (room temperature) and below (120 K) an ionic conductivity-induced phase transition. Both structure arrangements consist of the stacking of [(Ag,Cu)6(Sb,As)2(S,Se)7]2- A (A') and [Ag9Cu(S,Se)2Se2]2+ B (B') module layers in which Sb forms isolated SbS3 pyramids typically occurring in sulfosalts; copper links two S atoms in a linear coordination, and silver occupies sites with coordination ranging from quasi-linear to almost tetrahedral. In the ionic-conducting form, at room temperature, the silver d10 ions are found in the B (B') module layer along two-dimensional diffusion paths and their electron densities described by means of a combination of a Gram-Charlier development of the atomic displacement factors and a split-atom model. The structure resembles that of pearceite, except for the presence of both specific (Se) and mixed (S, Se) sites. In the low-temperature `ordered' phase at 120 K the silver d10 ions of the B (B') module layer are located in well defined sites with mixed S-Se coordination ranging from quasi-linear to almost tetrahedral. The structure is then similar to that of 222-pearceite but with major differences, specifically its cell metric, symmetry and local arrangement in the B (B') module layer.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768106022798/lc5047sup1.cif
Contains datablocks global, 300K, 120K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768106022798/lc5047300Ksup2.hkl
Contains datablock 300K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768106022798/lc5047120Ksup3.hkl
Contains datablock 120K

Computing details top

For both compounds, program(s) used to refine structure: (Jana2000; Petricek and Dusek, 2000); software used to prepare material for publication: (Jana2000; Petricek and Dusek, 2000).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
(300K) top
Crystal data top
Ag14.585As0.337Cu1.415S8.341Sb1.663Se2.659Z = 1
Mr = 2368.3F(000) = 1046
Trigonal, P3m1Dx = 6.518 Mg m3
Hall symbol: -P 3 2"Mo Kα radiation, λ = 0.71069 Å
a = 7.5950 (4) ŵ = 19.67 mm1
c = 12.0731 (6) ÅT = 300 K
V = 603.12 (5) Å30.10 × 0.07 × 0.04 mm
Data collection top
KappaCCD
diffractometer
1253 independent reflections
Horizonally mounted graphite crystal monochromator975 reflections with I > 2σ(I)
Detector resolution: 9 pixels mm-1Rint = 0.046
CCD, phi and ω frames scansθmax = 38.0°, θmin = 6.4°
Absorption correction: gaussian
(Jana2000; Petricek, Dusek & Palatinus, 2000)
h = 813
Tmin = 0.157, Tmax = 0.523k = 1311
13591 measured reflectionsl = 2014
Refinement top
Refinement on FWeighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0004F2)
R[F2 > 2σ(F2)] = 0.049(Δ/σ)max = 0.0004
wR(F2) = 0.060Δρmax = 0.79 e Å3
S = 1.80Δρmin = 0.64 e Å3
1253 reflectionsExtinction correction: B-C type 2 (Becker & Coppens, 1974)
95 parametersExtinction coefficient: 0.332272
Crystal data top
Ag14.585As0.337Cu1.415S8.341Sb1.663Se2.659Z = 1
Mr = 2368.3Mo Kα radiation
Trigonal, P3m1µ = 19.67 mm1
a = 7.5950 (4) ÅT = 300 K
c = 12.0731 (6) Å0.10 × 0.07 × 0.04 mm
V = 603.12 (5) Å3
Data collection top
KappaCCD
diffractometer
1253 independent reflections
Absorption correction: gaussian
(Jana2000; Petricek, Dusek & Palatinus, 2000)
975 reflections with I > 2σ(I)
Tmin = 0.157, Tmax = 0.523Rint = 0.046
13591 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.04995 parameters
wR(F2) = 0.060Δρmax = 0.79 e Å3
S = 1.80Δρmin = 0.64 e Å3
1253 reflections
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Sb0.3333330.6666670.40561 (5)0.02348 (19)0.83 (2)
As'0.3333330.6666670.4056120.02348 (19)0.17 (2)
Ag1a0.2851 (8)0.1426 (4)0.3899 (5)0.0526 (8)0.68 (2)
Ag1b0.351 (3)0.1753 (13)0.3629 (9)0.073 (2)0.25 (3)
Cu1b'0.3505180.1752590.3628610.073 (2)0.07 (3)
Ag20.2458 (19)0.3649 (4)0.1190 (4)0.163 (8)0.296 (6)
Ag30.3528 (8)0.3128 (11)0.1187 (4)0.157 (3)0.454 (6)
Cu0000.0313 (4)
S1000.18217 (15)0.0312 (6)0.830 (11)
Se1'000.1821660.0312 (6)0.170 (11)
S20.0146 (2)0.50730 (10)0.30757 (15)0.0381 (5)
S3000.50.117 (3)0.68 (4)
Se3'000.50.117 (3)0.32 (4)
Se0.6666670.3333330.0178 (2)0.0466 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sb0.0243 (2)0.0243 (2)0.0219 (3)0.01213 (12)00
As'0.0243 (2)0.0243 (2)0.0219 (3)0.01213 (12)00
Ag1a0.0588 (12)0.0501 (6)0.0518 (15)0.0294 (6)0.0033 (9)0.0017 (5)
Ag1b0.105 (4)0.0514 (14)0.080 (4)0.0527 (19)0.050 (5)0.025 (2)
Cu1b'0.105 (4)0.0514 (14)0.080 (4)0.0527 (19)0.050 (5)0.025 (2)
Ag20.267 (19)0.0379 (10)0.0549 (15)0.019 (3)0.050 (5)0.0044 (8)
Ag30.079 (2)0.289 (6)0.069 (2)0.066 (3)0.0046 (18)0.021 (3)
Cu0.0387 (6)0.0387 (6)0.0166 (6)0.0193 (3)00
S10.0366 (8)0.0366 (8)0.0205 (8)0.0183 (4)00
Se1'0.0366 (8)0.0366 (8)0.0205 (8)0.0183 (4)00
S20.0214 (6)0.0387 (6)0.0485 (9)0.0107 (3)0.0036 (5)0.0018 (3)
S30.152 (4)0.152 (4)0.047 (6)0.076 (2)00
Se3'0.152 (4)0.152 (4)0.047 (6)0.076 (2)00
Se0.0455 (5)0.0455 (5)0.0487 (7)0.0227 (2)00
Geometric parameters (Å, º) top
Sb—S22.4076 (15)Ag2—Ag2iv0.96 (2)
Sb—S2i2.4076 (17)Ag2—Ag31.067 (17)
Sb—S2ii2.4076 (15)Ag2—Ag3iv2.001 (18)
Ag1a—Ag1b0.540 (16)Ag3—Ag3v2.073 (14)
Ag1a—S32.299 (6)Cu—S12.1993 (18)
Ag1b—S2i2.291 (10)Cu—S1vi2.1993 (18)
Ag1b—S2iii2.291 (18)
S2—Sb—S2i97.90 (5)Ag1a—S3—Ag1axi89.91 (15)
S2—Sb—S2ii97.90 (4)Ag1a—S3—Ag1axii90.09 (15)
S2i—Sb—S297.90 (5)Ag1aix—S3—Ag1a180
S2i—Sb—S2ii97.90 (5)Ag1aix—S3—Ag1avii90.09 (18)
S2ii—Sb—S297.90 (4)Ag1aix—S3—Ag1ax89.91 (18)
S2ii—Sb—S2i97.90 (5)Ag1aix—S3—Ag1axi90.09 (15)
Ag1b—Ag1a—S3178.1 (16)Ag1aix—S3—Ag1axii89.91 (15)
Ag1a—Ag1b—S2i120 (2)Ag1avii—S3—Ag1a89.91 (18)
Ag1a—Ag1b—S2iii120.1 (16)Ag1avii—S3—Ag1aix90.09 (18)
S2i—Ag1b—S2iii119.8 (7)Ag1avii—S3—Ag1ax180
S2iii—Ag1b—S2i119.8 (7)Ag1avii—S3—Ag1axi89.9 (2)
Ag2iv—Ag2—Ag3161.3 (5)Ag1avii—S3—Ag1axii90.1 (2)
Ag2iv—Ag2—Ag3iv9.9 (3)Ag1ax—S3—Ag1a90.09 (18)
Ag3—Ag2—Ag3iv151.4 (5)Ag1ax—S3—Ag1aix89.91 (18)
Ag3iv—Ag2—Ag3151.4 (5)Ag1ax—S3—Ag1avii180
Ag2—Ag3—Ag2iv8.9 (3)Ag1ax—S3—Ag1axi90.1 (2)
Ag2—Ag3—Ag3v138.7 (5)Ag1ax—S3—Ag1axii89.9 (2)
Ag2iv—Ag3—Ag28.9 (3)Ag1axi—S3—Ag1a89.91 (15)
Ag2iv—Ag3—Ag3v129.9 (3)Ag1axi—S3—Ag1aix90.09 (15)
S1—Cu—S1vi180Ag1axi—S3—Ag1avii89.9 (2)
S1vi—Cu—S1180Ag1axi—S3—Ag1ax90.1 (2)
Sb—S2—Ag1bvii109.4 (3)Ag1axi—S3—Ag1axii180
Sb—S2—Ag1bviii109.4 (3)Ag1axii—S3—Ag1a90.09 (15)
Ag1bvii—S2—Ag1bviii103.6 (5)Ag1axii—S3—Ag1aix89.91 (15)
Ag1bviii—S2—Ag1bvii103.6 (5)Ag1axii—S3—Ag1avii90.1 (2)
Ag1a—S3—Ag1aix180Ag1axii—S3—Ag1ax89.9 (2)
Ag1a—S3—Ag1avii89.91 (18)Ag1axii—S3—Ag1axi180
Ag1a—S3—Ag1ax90.09 (18)
Symmetry codes: (i) y+1, xy+1, z; (ii) y+1, x+1, z; (iii) y+1, x, z; (iv) x+y, y, z; (v) x, xy, z; (vi) x, y, z; (vii) y, xy, z; (viii) y, x+1, z; (ix) x, y, z+1; (x) y, x+y, z+1; (xi) y, x, z; (xii) y, x, z+1.
(120K) top
Crystal data top
Ag14.691Cu1.309S8.369Sb2Se2.631V = 2366.4 (5) Å3
Mr = 2387.5Z = 4
Monoclinic, P21/cF(000) = 4222
Hall symbol: -P 2ybcDx = 6.699 Mg m3
a = 13.1426 (14) ÅMo Kα radiation, λ = 0.71069 Å
b = 7.5879 (7) ŵ = 20.02 mm1
c = 23.729 (4) ÅT = 120 K
β = 90°0.10 × 0.07 × 0.04 mm
Data collection top
KappaCCD
diffractometer
27670 independent reflections
Horizonally mounted graphite crystal monochromator21308 reflections with I > 2σ(I)
Detector resolution: 9 pixels mm-1Rint = 0.085
CCD, phi and ω frames scansθmax = 36.0°, θmin = 6.4°
Absorption correction: gaussian
(Jana2000; Petricek, Dusek & Palatinus, 2000)
h = 2121
Tmin = 0.137, Tmax = 0.363k = 1212
151079 measured reflectionsl = 3938
Refinement top
Refinement on F269 parameters
R[F2 > 2σ(F2)] = 0.069Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.000484F2)
wR(F2) = 0.076(Δ/σ)max = 0.001
S = 1.80Δρmax = 5.51 e Å3
27670 reflectionsΔρmin = 2.74 e Å3
Crystal data top
Ag14.691Cu1.309S8.369Sb2Se2.631V = 2366.4 (5) Å3
Mr = 2387.5Z = 4
Monoclinic, P21/cMo Kα radiation
a = 13.1426 (14) ŵ = 20.02 mm1
b = 7.5879 (7) ÅT = 120 K
c = 23.729 (4) Å0.10 × 0.07 × 0.04 mm
β = 90°
Data collection top
KappaCCD
diffractometer
27670 independent reflections
Absorption correction: gaussian
(Jana2000; Petricek, Dusek & Palatinus, 2000)
21308 reflections with I > 2σ(I)
Tmin = 0.137, Tmax = 0.363Rint = 0.085
151079 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.069269 parameters
wR(F2) = 0.076Δρmax = 5.51 e Å3
S = 1.80Δρmin = 2.74 e Å3
27670 reflections
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Sb10.41934 (4)0.74224 (6)0.049318 (17)0.01186 (10)
Sb20.08565 (4)0.76029 (6)0.454154 (17)0.01168 (10)
Ag10.40458 (6)0.23826 (8)0.05653 (3)0.02470 (17)
Ag20.10006 (6)0.27073 (8)0.44361 (3)0.02431 (16)
Ag30.31297 (4)0.44364 (8)0.45025 (3)0.02174 (15)
Ag40.34464 (5)0.99558 (11)0.43481 (3)0.0301 (2)0.787 (10)
Cu4'0.3446440.9955780.4348120.0301 (2)0.213 (10)
Ag50.15689 (5)0.51196 (12)0.07541 (5)0.0438 (3)0.904 (11)
Cu5'0.1568890.5119580.0754070.0438 (3)0.096 (11)
Ag60.18494 (4)0.04946 (8)0.05407 (3)0.02094 (15)
Ag70.12076 (5)0.00255 (8)0.29899 (3)0.02549 (16)
Ag80.06548 (5)0.41819 (9)0.30819 (3)0.02599 (17)
Ag90.05475 (4)0.25450 (10)0.19192 (3)0.02861 (19)
Ag100.24196 (7)0.92516 (9)0.19837 (3)0.0356 (2)
Ag110.33018 (6)0.54218 (8)0.18872 (3)0.02807 (18)
Ag120.24120 (5)0.65338 (9)0.30401 (3)0.02619 (16)
Ag130.41747 (4)0.14844 (10)0.18436 (3)0.02990 (18)
Ag140.41476 (4)0.40030 (8)0.30465 (3)0.02381 (16)
Ag150.35615 (5)0.01474 (7)0.31001 (3)0.02283 (15)
Cu10.23980 (5)0.26900 (12)0.24997 (3)0.01036 (19)
S10.23947 (11)0.26011 (17)0.15720 (5)0.0126 (3)0.820 (7)
Se1'0.2394660.2601110.1571950.0126 (3)0.180 (7)
S20.24226 (11)0.26472 (17)0.34245 (5)0.0124 (3)0.813 (7)
Se2'0.2422570.2647250.3424540.0124 (3)0.187 (7)
S30.26031 (13)0.7756 (3)0.09869 (8)0.0151 (4)
S40.24809 (13)0.7270 (2)0.40769 (8)0.0147 (4)
S50.48649 (13)0.5068 (2)0.10716 (8)0.0159 (4)
S60.49279 (12)0.4862 (2)0.40685 (7)0.0129 (4)
S70.00299 (12)0.0217 (2)0.09274 (7)0.0140 (4)
S80.02061 (13)0.0054 (2)0.39546 (7)0.0152 (4)
S90.24653 (16)0.3317 (2)0.00287 (7)0.0365 (6)0.737 (9)
Se9'0.2465280.3316680.0028660.0365 (6)0.263 (9)
Se10.42892 (5)0.75709 (8)0.25433 (3)0.01342 (16)
Se20.08817 (5)0.71500 (9)0.23224 (3)0.01485 (16)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sb10.01258 (19)0.0116 (2)0.01137 (16)0.00013 (14)0.00045 (17)0.00031 (14)
Sb20.01123 (19)0.01222 (19)0.01160 (16)0.00015 (14)0.00046 (17)0.00029 (14)
Ag10.0347 (3)0.0156 (3)0.0237 (3)0.0030 (2)0.0024 (3)0.0003 (2)
Ag20.0303 (3)0.0155 (2)0.0271 (3)0.0015 (2)0.0067 (2)0.0015 (2)
Ag30.0174 (2)0.0275 (3)0.0203 (2)0.0008 (2)0.0019 (2)0.0011 (2)
Ag40.0206 (3)0.0418 (5)0.0279 (4)0.0093 (3)0.0058 (3)0.0018 (3)
Cu4'0.0206 (3)0.0418 (5)0.0279 (4)0.0093 (3)0.0058 (3)0.0018 (3)
Ag50.0181 (3)0.0400 (5)0.0734 (7)0.0085 (3)0.0008 (3)0.0160 (4)
Cu5'0.0181 (3)0.0400 (5)0.0734 (7)0.0085 (3)0.0008 (3)0.0160 (4)
Ag60.0184 (2)0.0252 (3)0.0192 (2)0.0017 (2)0.0024 (2)0.0011 (2)
Ag70.0347 (3)0.0175 (2)0.0242 (3)0.0096 (2)0.0118 (2)0.0063 (2)
Ag80.0190 (3)0.0333 (3)0.0256 (3)0.0049 (2)0.0022 (2)0.0083 (2)
Ag90.0132 (2)0.0549 (4)0.0178 (3)0.0015 (2)0.00045 (19)0.0019 (3)
Ag100.0616 (5)0.0205 (3)0.0248 (3)0.0165 (3)0.0193 (3)0.0060 (2)
Ag110.0494 (4)0.0185 (3)0.0162 (2)0.0152 (2)0.0062 (2)0.0015 (2)
Ag120.0244 (3)0.0337 (3)0.0205 (3)0.0052 (2)0.0049 (2)0.0024 (2)
Ag130.0134 (2)0.0470 (4)0.0294 (3)0.0080 (2)0.0021 (2)0.0017 (3)
Ag140.0179 (2)0.0277 (3)0.0258 (3)0.0072 (2)0.0020 (2)0.0061 (2)
Ag150.0314 (3)0.0161 (2)0.0210 (3)0.0094 (2)0.0001 (2)0.0015 (2)
Cu10.0090 (3)0.0145 (4)0.0076 (3)0.0010 (2)0.0005 (3)0.0002 (2)
S10.0117 (6)0.0153 (7)0.0107 (5)0.0002 (4)0.0010 (4)0.0013 (4)
Se1'0.0117 (6)0.0153 (7)0.0107 (5)0.0002 (4)0.0010 (4)0.0013 (4)
S20.0130 (6)0.0125 (6)0.0118 (5)0.0005 (4)0.0002 (4)0.0013 (4)
Se2'0.0130 (6)0.0125 (6)0.0118 (5)0.0005 (4)0.0002 (4)0.0013 (4)
S30.0105 (6)0.0218 (8)0.0131 (7)0.0003 (6)0.0002 (5)0.0024 (6)
S40.0102 (6)0.0186 (7)0.0151 (7)0.0004 (6)0.0014 (5)0.0008 (6)
S50.0164 (7)0.0115 (7)0.0199 (8)0.0003 (6)0.0009 (6)0.0035 (6)
S60.0122 (6)0.0112 (6)0.0153 (7)0.0002 (5)0.0008 (5)0.0004 (6)
S70.0129 (7)0.0134 (7)0.0158 (7)0.0044 (5)0.0031 (6)0.0020 (6)
S80.0171 (7)0.0126 (7)0.0158 (7)0.0030 (6)0.0006 (6)0.0027 (6)
S90.0717 (15)0.0198 (8)0.0180 (8)0.0005 (7)0.0179 (7)0.0002 (5)
Se9'0.0717 (15)0.0198 (8)0.0180 (8)0.0005 (7)0.0179 (7)0.0002 (5)
Se10.0148 (3)0.0102 (3)0.0153 (3)0.0002 (2)0.0016 (2)0.0007 (2)
Se20.0109 (3)0.0188 (3)0.0150 (3)0.0018 (2)0.0013 (2)0.0028 (2)
Geometric parameters (Å, º) top
Sb1—S32.4093 (18)Ag8—Se22.8998 (10)
Sb1—S52.4197 (18)Ag8—Se2viii2.7157 (9)
Sb1—S6i2.4173 (17)Ag9—Cu12.7971 (9)
Sb2—S42.4160 (18)Ag9—S12.5641 (15)
Sb2—S7ii2.4231 (17)Ag9—S8ii2.9328 (18)
Sb2—S8iii2.4150 (18)Ag9—Se2viii2.6184 (9)
Ag1—S52.5986 (19)Ag10—Ag13iii2.8812 (10)
Ag1—S6iv2.4962 (18)Ag10—Cu1iii2.8822 (11)
Ag1—S92.537 (2)Ag10—S1iii2.7231 (15)
Ag2—S7ii2.4912 (18)Ag10—S32.635 (2)
Ag2—S82.6046 (18)Ag10—Se22.6971 (10)
Ag2—S9v2.507 (2)Ag11—Cu12.7964 (10)
Ag3—Ag6v2.9837 (8)Ag11—S12.5617 (15)
Ag3—S42.5241 (19)Ag11—S32.923 (2)
Ag3—S62.5982 (17)Ag11—S52.8353 (19)
Ag3—S9v2.5856 (18)Ag11—Se12.6012 (9)
Ag4—Ag15iii2.9689 (10)Ag12—Ag142.9817 (9)
Ag4—S42.485 (2)Ag12—S42.524 (2)
Ag4—S5i2.4340 (19)Ag12—Se12.8454 (9)
Ag4—S9vi2.4472 (19)Ag12—Se22.6767 (9)
Ag5—S12.9319 (16)Ag13—Ag14iv2.9112 (9)
Ag5—S32.481 (2)Ag13—Cu12.9518 (10)
Ag5—S8ii2.4366 (18)Ag13—S12.5702 (15)
Ag5—S92.4945 (19)Ag13—S6iv2.7549 (18)
Ag6—S3vii2.534 (2)Ag13—Se1iv2.6216 (9)
Ag6—S72.5700 (17)Ag14—Cu12.8221 (9)
Ag6—S92.5917 (18)Ag14—S22.6463 (15)
Ag7—Ag9viii2.9849 (9)Ag14—S62.7125 (18)
Ag7—Ag10vii2.9297 (10)Ag14—Se12.9648 (9)
Ag7—Cu12.8086 (10)Ag14—Se1iv2.7130 (9)
Ag7—S22.7516 (15)Ag15—Cu12.8444 (10)
Ag7—S82.6414 (18)Ag15—S22.5360 (15)
Ag7—Se2vii2.7299 (9)Ag15—S5iv2.8539 (18)
Ag8—Ag122.9203 (9)Ag15—Se1vii2.5461 (9)
Ag8—Cu12.9049 (10)Cu1—S12.2024 (15)
Ag8—S22.7230 (15)Cu1—S22.1951 (14)
Ag8—S7ii2.6370 (18)
S3—Sb1—S596.78 (6)Ag7—Cu1—Ag14121.17 (3)
S3—Sb1—S6i97.17 (6)Ag7—Cu1—Ag1566.66 (3)
S5—Sb1—S6i98.47 (6)Ag7—Cu1—S1113.00 (5)
S4—Sb2—S7ii97.89 (6)Ag7—Cu1—S265.39 (4)
S4—Sb2—S8iii97.27 (6)Ag8—Cu1—Ag964.14 (2)
S7ii—Sb2—S8iii96.61 (6)Ag8—Cu1—Ag10vii124.23 (3)
S5—Ag1—S6iv102.46 (6)Ag8—Cu1—Ag11107.05 (3)
S5—Ag1—S9110.62 (6)Ag8—Cu1—Ag13174.54 (4)
S6iv—Ag1—S9146.20 (6)Ag8—Cu1—Ag14106.64 (3)
S7ii—Ag2—S8104.19 (6)Ag8—Cu1—Ag15116.75 (3)
S7ii—Ag2—S9v148.05 (6)Ag8—Cu1—S1119.06 (5)
S8—Ag2—S9v107.73 (6)Ag8—Cu1—S262.74 (4)
Ag6v—Ag3—S497.17 (5)Ag9—Cu1—Ag10vii76.34 (3)
Ag6v—Ag3—S6146.94 (4)Ag9—Cu1—Ag1198.20 (3)
Ag6v—Ag3—S9v54.90 (4)Ag9—Cu1—Ag13114.57 (3)
S4—Ag3—S692.45 (6)Ag9—Cu1—Ag14161.58 (4)
S4—Ag3—S9v140.12 (6)Ag9—Cu1—Ag15133.42 (4)
S6—Ag3—S9v126.81 (6)Ag9—Cu1—S160.32 (4)
Ag15iii—Ag4—S478.92 (5)Ag9—Cu1—S2120.30 (5)
Ag15iii—Ag4—S5i62.85 (5)Ag10vii—Cu1—Ag11116.49 (3)
Ag15iii—Ag4—S9vi131.21 (5)Ag10vii—Cu1—Ag1359.17 (3)
S4—Ag4—S5i112.84 (7)Ag10vii—Cu1—Ag14120.46 (3)
S4—Ag4—S9vi109.94 (7)Ag10vii—Cu1—Ag1566.01 (3)
S5i—Ag4—S9vi137.03 (7)Ag10vii—Cu1—S163.11 (4)
S1—Ag5—S3100.10 (6)Ag10vii—Cu1—S2114.28 (5)
S1—Ag5—S8ii97.55 (6)Ag11—Cu1—Ag1367.64 (3)
S1—Ag5—S985.67 (5)Ag11—Cu1—Ag1468.36 (3)
S3—Ag5—S8ii120.32 (7)Ag11—Cu1—Ag15122.33 (3)
S3—Ag5—S9109.70 (7)Ag11—Cu1—S160.27 (4)
S8ii—Ag5—S9128.20 (7)Ag11—Cu1—S2121.62 (5)
Ag3ix—Ag6—S3vii97.99 (5)Ag13—Cu1—Ag1472.99 (2)
Ag3ix—Ag6—S7145.19 (5)Ag13—Cu1—Ag1568.20 (3)
Ag3ix—Ag6—S954.71 (4)Ag13—Cu1—S157.65 (4)
S3vii—Ag6—S798.48 (6)Ag13—Cu1—S2120.74 (5)
S3vii—Ag6—S9138.71 (6)Ag14—Cu1—Ag1564.60 (2)
S7—Ag6—S9121.71 (6)Ag14—Cu1—S1118.17 (5)
Ag9viii—Ag7—Ag10vii110.65 (3)Ag14—Cu1—S262.19 (4)
Ag9viii—Ag7—Cu1156.11 (3)Ag15—Cu1—S1118.75 (5)
Ag9viii—Ag7—S2151.31 (4)Ag15—Cu1—S258.75 (4)
Ag9viii—Ag7—S862.48 (4)S1—Cu1—S2177.30 (7)
Ag9viii—Ag7—Se2vii54.32 (2)Ag5—S1—Ag982.71 (4)
Ag10vii—Ag7—Cu160.26 (2)Ag5—S1—Ag10vii148.24 (6)
Ag10vii—Ag7—S297.75 (4)Ag5—S1—Ag1179.69 (4)
Ag10vii—Ag7—S8166.59 (5)Ag5—S1—Ag13135.87 (6)
Ag10vii—Ag7—Se2vii56.79 (2)Ag5—S1—Cu1129.97 (6)
Cu1—Ag7—S246.49 (3)Ag9—S1—Ag10vii83.14 (5)
Cu1—Ag7—S8130.76 (5)Ag9—S1—Ag11111.14 (5)
Cu1—Ag7—Se2vii114.99 (3)Ag9—S1—Ag13140.87 (6)
S2—Ag7—S888.89 (5)Ag9—S1—Cu171.41 (4)
S2—Ag7—Se2vii152.42 (4)Ag10vii—S1—Ag11132.03 (6)
S8—Ag7—Se2vii113.99 (5)Ag10vii—S1—Ag1365.88 (4)
Ag12—Ag8—Cu166.32 (2)Ag10vii—S1—Cu170.73 (4)
Ag12—Ag8—S266.22 (3)Ag11—S1—Ag1377.21 (5)
Ag12—Ag8—S7ii96.78 (4)Ag11—S1—Cu171.43 (4)
Ag12—Ag8—Se254.76 (2)Ag13—S1—Cu175.98 (5)
Ag12—Ag8—Se2viii157.37 (3)Ag7—S2—Ag872.67 (4)
Cu1—Ag8—S245.77 (3)Ag7—S2—Ag14130.63 (5)
Cu1—Ag8—S7ii144.02 (5)Ag7—S2—Ag1571.82 (4)
Cu1—Ag8—Se285.76 (3)Ag7—S2—Cu168.12 (4)
Cu1—Ag8—Se2viii101.37 (3)Ag8—S2—Ag14117.61 (5)
S2—Ag8—S7ii98.77 (5)Ag8—S2—Ag15137.12 (6)
S2—Ag8—Se2115.47 (4)Ag8—S2—Cu171.49 (4)
S2—Ag8—Se2viii119.81 (4)Ag14—S2—Ag1571.47 (4)
S7ii—Ag8—Se2110.96 (5)Ag14—S2—Cu170.61 (4)
S7ii—Ag8—Se2viii103.32 (4)Ag15—S2—Cu173.51 (5)
Se2—Ag8—Se2viii107.33 (3)Sb1—S3—Ag5106.40 (7)
Se2viii—Ag8—Se2107.33 (3)Sb1—S3—Ag6iii102.83 (7)
Ag7ii—Ag9—Cu1127.70 (3)Sb1—S3—Ag10124.14 (7)
Ag7ii—Ag9—S1138.11 (4)Sb1—S3—Ag1191.11 (6)
Ag7ii—Ag9—S8ii53.01 (4)Ag5—S3—Ag6iii110.74 (7)
Ag7ii—Ag9—Se2viii57.87 (2)Ag5—S3—Ag10119.81 (8)
Cu1—Ag9—S148.27 (3)Ag5—S3—Ag1181.16 (6)
Cu1—Ag9—S8ii128.12 (4)Ag6iii—S3—Ag1089.20 (6)
Cu1—Ag9—Se2viii106.85 (3)Ag6iii—S3—Ag11157.68 (8)
S1—Ag9—S8ii94.71 (5)Ag10—S3—Ag1168.51 (5)
S1—Ag9—Se2viii154.42 (4)Sb2—S4—Ag3101.82 (7)
S8ii—Ag9—Se2viii108.35 (4)Sb2—S4—Ag4104.32 (7)
Ag7iii—Ag10—Ag13iii114.30 (3)Sb2—S4—Ag12115.86 (7)
Ag7iii—Ag10—Cu1iii57.79 (2)Ag3—S4—Ag4114.98 (7)
Ag7iii—Ag10—S1iii95.67 (4)Ag3—S4—Ag12102.33 (7)
Ag7iii—Ag10—S3150.21 (5)Ag4—S4—Ag12116.88 (7)
Ag7iii—Ag10—Se257.87 (2)Sb1—S5—Ag199.54 (6)
Ag13iii—Ag10—Cu1iii61.62 (2)Sb1—S5—Ag4iv97.25 (7)
Ag13iii—Ag10—S1iii54.51 (4)Sb1—S5—Ag1193.03 (6)
Ag13iii—Ag10—S394.38 (5)Sb1—S5—Ag15i129.74 (7)
Ag13iii—Ag10—Se2169.11 (4)Ag1—S5—Ag4iv99.28 (7)
Cu1iii—Ag10—S1iii46.16 (3)Ag1—S5—Ag1195.15 (6)
Cu1iii—Ag10—S3140.56 (5)Ag1—S5—Ag15i129.44 (7)
Cu1iii—Ag10—Se2113.65 (3)Ag4iv—S5—Ag11160.61 (8)
S1iii—Ag10—S394.65 (5)Ag4iv—S5—Ag15i67.78 (5)
S1iii—Ag10—Se2130.52 (5)Ag11—S5—Ag15i93.03 (6)
S3—Ag10—Se294.67 (5)Sb1iv—S6—Ag1i100.30 (6)
Cu1—Ag11—S148.30 (3)Sb1iv—S6—Ag399.71 (6)
Cu1—Ag11—S3134.07 (5)Sb1iv—S6—Ag13i118.40 (6)
Cu1—Ag11—S5126.32 (4)Sb1iv—S6—Ag14112.40 (6)
Cu1—Ag11—Se1111.44 (3)Ag1i—S6—Ag3116.67 (7)
S1—Ag11—S398.43 (5)Ag1i—S6—Ag13i72.54 (5)
S1—Ag11—S593.36 (5)Ag1i—S6—Ag14134.40 (7)
S1—Ag11—Se1158.55 (4)Ag3—S6—Ag13i139.15 (7)
S3—Ag11—S577.65 (5)Ag3—S6—Ag1488.89 (5)
S3—Ag11—Se1102.38 (4)Ag13i—S6—Ag1464.34 (4)
S5—Ag11—Se196.11 (4)Sb2viii—S7—Ag2viii98.67 (6)
Ag8—Ag12—Ag14102.19 (3)Sb2viii—S7—Ag6102.84 (6)
Ag8—Ag12—S497.50 (5)Sb2viii—S7—Ag8viii117.90 (7)
Ag8—Ag12—Se1150.32 (3)Ag2viii—S7—Ag6116.41 (7)
Ag8—Ag12—Se262.23 (2)Ag2viii—S7—Ag8viii83.99 (6)
Ag14—Ag12—S496.33 (5)Ag6—S7—Ag8viii131.32 (7)
Ag14—Ag12—Se161.11 (2)Sb2vii—S8—Ag2101.39 (6)
Ag14—Ag12—Se2133.68 (3)Sb2vii—S8—Ag5viii102.41 (7)
S4—Ag12—Se1108.15 (5)Sb2vii—S8—Ag7109.89 (7)
S4—Ag12—Se2127.47 (5)Sb2vii—S8—Ag9viii94.00 (6)
Se1—Ag12—Se2109.85 (3)Ag2—S8—Ag5viii102.47 (7)
Ag10vii—Ag13—Ag14iv102.46 (3)Ag2—S8—Ag799.33 (6)
Ag10vii—Ag13—Cu159.21 (2)Ag2—S8—Ag9viii160.95 (7)
Ag10vii—Ag13—S159.61 (4)Ag5viii—S8—Ag7136.19 (8)
Ag10vii—Ag13—S6iv99.83 (4)Ag5viii—S8—Ag9viii84.88 (6)
Ag10vii—Ag13—Se1iv137.51 (3)Ag7—S8—Ag9viii64.51 (4)
Ag14iv—Ag13—Cu1138.79 (3)Ag1—S9—Ag2ix145.43 (7)
Ag14iv—Ag13—S1157.68 (4)Ag1—S9—Ag3ix74.94 (5)
Ag14iv—Ag13—S6iv57.13 (4)Ag1—S9—Ag4x92.83 (7)
Ag14iv—Ag13—Se1iv64.56 (2)Ag1—S9—Ag5101.16 (6)
Cu1—Ag13—S146.38 (3)Ag1—S9—Ag677.86 (5)
Cu1—Ag13—S6iv153.06 (4)Ag2ix—S9—Ag3ix74.82 (5)
Cu1—Ag13—Se1iv102.65 (3)Ag2ix—S9—Ag4x101.57 (6)
S1—Ag13—S6iv109.87 (5)Ag2ix—S9—Ag5101.21 (8)
S1—Ag13—Se1iv137.43 (4)Ag2ix—S9—Ag676.53 (6)
S6iv—Ag13—Se1iv104.29 (4)Ag3ix—S9—Ag4x86.34 (6)
Ag12—Ag14—Ag13i99.40 (3)Ag3ix—S9—Ag5159.36 (8)
Ag12—Ag14—Cu166.53 (2)Ag3ix—S9—Ag670.38 (5)
Ag12—Ag14—S266.22 (3)Ag4x—S9—Ag5114.23 (7)
Ag12—Ag14—S697.99 (4)Ag4x—S9—Ag6156.42 (8)
Ag12—Ag14—Se157.17 (2)Ag5—S9—Ag688.98 (6)
Ag12—Ag14—Se1iv146.58 (3)Ag11—Se1—Ag1269.02 (3)
Ag13i—Ag14—Cu1152.46 (3)Ag11—Se1—Ag13i121.28 (3)
Ag13i—Ag14—S2150.45 (4)Ag11—Se1—Ag1468.73 (2)
Ag13i—Ag14—S658.54 (4)Ag11—Se1—Ag14i108.67 (3)
Ag13i—Ag14—Se152.98 (2)Ag11—Se1—Ag15iii127.19 (3)
Ag13i—Ag14—Se1iv74.44 (2)Ag12—Se1—Ag13i110.53 (3)
Cu1—Ag14—S247.20 (3)Ag12—Se1—Ag1461.71 (2)
Cu1—Ag14—S6143.52 (4)Ag12—Se1—Ag14i168.85 (3)
Cu1—Ag14—Se1100.85 (3)Ag12—Se1—Ag15iii70.83 (3)
Cu1—Ag14—Se1iv103.79 (3)Ag13i—Se1—Ag1462.46 (2)
S2—Ag14—S696.57 (5)Ag13i—Se1—Ag14i80.16 (3)
S2—Ag14—Se1123.04 (4)Ag13i—Se1—Ag15iii104.05 (3)
S2—Ag14—Se1iv131.90 (4)Ag14—Se1—Ag14i128.40 (3)
S6—Ag14—Se196.71 (4)Ag14—Se1—Ag15iii117.94 (3)
S6—Ag14—Se1iv105.74 (4)Ag14i—Se1—Ag14128.40 (3)
Se1—Ag14—Se1iv96.34 (3)Ag14i—Se1—Ag15iii104.16 (3)
Se1iv—Ag14—Se196.34 (3)Ag7iii—Se2—Ag8106.04 (3)
Ag4vii—Ag15—Cu1120.36 (3)Ag7iii—Se2—Ag8ii82.41 (3)
Ag4vii—Ag15—S272.77 (4)Ag7iii—Se2—Ag9ii67.81 (3)
Ag4vii—Ag15—S5iv49.37 (4)Ag7iii—Se2—Ag1065.34 (3)
Ag4vii—Ag15—Se1vii119.95 (3)Ag7iii—Se2—Ag1269.67 (3)
Cu1—Ag15—S247.73 (3)Ag8—Se2—Ag8ii125.73 (3)
Cu1—Ag15—S5iv138.50 (4)Ag8—Se2—Ag9ii65.67 (3)
Cu1—Ag15—Se1vii117.57 (3)Ag8—Se2—Ag10136.17 (3)
S2—Ag15—S5iv103.56 (5)Ag8—Se2—Ag1263.01 (2)
S2—Ag15—Se1vii162.48 (4)Ag8ii—Se2—Ag8125.73 (3)
S5iv—Ag15—Se1vii93.95 (4)Ag8ii—Se2—Ag9ii69.17 (3)
Ag7—Cu1—Ag869.16 (2)Ag8ii—Se2—Ag1096.68 (3)
Ag7—Cu1—Ag972.02 (3)Ag8ii—Se2—Ag12151.97 (4)
Ag7—Cu1—Ag10vii61.95 (3)Ag9ii—Se2—Ag10132.43 (4)
Ag7—Cu1—Ag11170.21 (4)Ag9ii—Se2—Ag1296.99 (3)
Ag7—Cu1—Ag13115.85 (4)Ag10—Se2—Ag1274.32 (3)
Symmetry codes: (i) x+1, y+1/2, z+1/2; (ii) x, y+1/2, z+1/2; (iii) x, y+1, z; (iv) x+1, y1/2, z+1/2; (v) x, y+1/2, z+1/2; (vi) x, y+3/2, z+1/2; (vii) x, y1, z; (viii) x, y1/2, z+1/2; (ix) x, y+1/2, z1/2; (x) x, y+3/2, z1/2.

Experimental details

(300K)(120K)
Crystal data
Chemical formulaAg14.585As0.337Cu1.415S8.341Sb1.663Se2.659Ag14.691Cu1.309S8.369Sb2Se2.631
Mr2368.32387.5
Crystal system, space groupTrigonal, P3m1Monoclinic, P21/c
Temperature (K)300120
a, b, c (Å)7.5950 (4), 7.5950 (4), 12.0731 (6)13.1426 (14), 7.5879 (7), 23.729 (4)
α, β, γ (°)90, 90, 12090, 90, 90
V3)603.12 (5)2366.4 (5)
Z14
Radiation typeMo KαMo Kα
µ (mm1)19.6720.02
Crystal size (mm)0.10 × 0.07 × 0.040.10 × 0.07 × 0.04
Data collection
DiffractometerKappaCCD
diffractometer
KappaCCD
diffractometer
Absorption correctionGaussian
(Jana2000; Petricek, Dusek & Palatinus, 2000)
Gaussian
(Jana2000; Petricek, Dusek & Palatinus, 2000)
Tmin, Tmax0.157, 0.5230.137, 0.363
No. of measured, independent and
observed [I > 2σ(I)] reflections
13591, 1253, 975 151079, 27670, 21308
Rint0.0460.085
(sin θ/λ)max1)0.8660.827
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.049, 0.060, 1.80 0.069, 0.076, 1.80
No. of reflections125327670
No. of parameters95269
No. of restraints??
Δρmax, Δρmin (e Å3)0.79, 0.645.51, 2.74

Computer programs: (Jana2000; Petricek and Dusek, 2000).

Selected geometric parameters (Å, º) for (300K) top
Sb—S22.4076 (15)Ag2—Ag2iv0.96 (2)
Sb—S2i2.4076 (17)Ag2—Ag31.067 (17)
Sb—S2ii2.4076 (15)Ag2—Ag3iv2.001 (18)
Ag1a—Ag1b0.540 (16)Ag3—Ag3v2.073 (14)
Ag1a—S32.299 (6)Cu—S12.1993 (18)
Ag1b—S2i2.291 (10)Cu—S1vi2.1993 (18)
Ag1b—S2iii2.291 (18)
S2—Sb—S2i97.90 (5)Ag1a—S3—Ag1axi89.91 (15)
S2—Sb—S2ii97.90 (4)Ag1a—S3—Ag1axii90.09 (15)
S2i—Sb—S297.90 (5)Ag1aix—S3—Ag1a180
S2i—Sb—S2ii97.90 (5)Ag1aix—S3—Ag1avii90.09 (18)
S2ii—Sb—S297.90 (4)Ag1aix—S3—Ag1ax89.91 (18)
S2ii—Sb—S2i97.90 (5)Ag1aix—S3—Ag1axi90.09 (15)
Ag1b—Ag1a—S3178.1 (16)Ag1aix—S3—Ag1axii89.91 (15)
Ag1a—Ag1b—S2i120 (2)Ag1avii—S3—Ag1a89.91 (18)
Ag1a—Ag1b—S2iii120.1 (16)Ag1avii—S3—Ag1aix90.09 (18)
S2i—Ag1b—S2iii119.8 (7)Ag1avii—S3—Ag1ax180
S2iii—Ag1b—S2i119.8 (7)Ag1avii—S3—Ag1axi89.9 (2)
Ag2iv—Ag2—Ag3161.3 (5)Ag1avii—S3—Ag1axii90.1 (2)
Ag2iv—Ag2—Ag3iv9.9 (3)Ag1ax—S3—Ag1a90.09 (18)
Ag3—Ag2—Ag3iv151.4 (5)Ag1ax—S3—Ag1aix89.91 (18)
Ag3iv—Ag2—Ag3151.4 (5)Ag1ax—S3—Ag1avii180
Ag2—Ag3—Ag2iv8.9 (3)Ag1ax—S3—Ag1axi90.1 (2)
Ag2—Ag3—Ag3v138.7 (5)Ag1ax—S3—Ag1axii89.9 (2)
Ag2iv—Ag3—Ag28.9 (3)Ag1axi—S3—Ag1a89.91 (15)
Ag2iv—Ag3—Ag3v129.9 (3)Ag1axi—S3—Ag1aix90.09 (15)
S1—Cu—S1vi180Ag1axi—S3—Ag1avii89.9 (2)
S1vi—Cu—S1180Ag1axi—S3—Ag1ax90.1 (2)
Sb—S2—Ag1bvii109.4 (3)Ag1axi—S3—Ag1axii180
Sb—S2—Ag1bviii109.4 (3)Ag1axii—S3—Ag1a90.09 (15)
Ag1bvii—S2—Ag1bviii103.6 (5)Ag1axii—S3—Ag1aix89.91 (15)
Ag1bviii—S2—Ag1bvii103.6 (5)Ag1axii—S3—Ag1avii90.1 (2)
Ag1a—S3—Ag1aix180Ag1axii—S3—Ag1ax89.9 (2)
Ag1a—S3—Ag1avii89.91 (18)Ag1axii—S3—Ag1axi180
Ag1a—S3—Ag1ax90.09 (18)
Symmetry codes: (i) y+1, xy+1, z; (ii) y+1, x+1, z; (iii) y+1, x, z; (iv) x+y, y, z; (v) x, xy, z; (vi) x, y, z; (vii) y, xy, z; (viii) y, x+1, z; (ix) x, y, z+1; (x) y, x+y, z+1; (xi) y, x, z; (xii) y, x, z+1.
Selected geometric parameters (Å, º) for (120K) top
Sb1—S32.4093 (18)Ag8—Se22.8998 (10)
Sb1—S52.4197 (18)Ag8—Se2viii2.7157 (9)
Sb1—S6i2.4173 (17)Ag9—Cu12.7971 (9)
Sb2—S42.4160 (18)Ag9—S12.5641 (15)
Sb2—S7ii2.4231 (17)Ag9—S8ii2.9328 (18)
Sb2—S8iii2.4150 (18)Ag9—Se2viii2.6184 (9)
Ag1—S52.5986 (19)Ag10—Ag13iii2.8812 (10)
Ag1—S6iv2.4962 (18)Ag10—Cu1iii2.8822 (11)
Ag1—S92.537 (2)Ag10—S1iii2.7231 (15)
Ag2—S7ii2.4912 (18)Ag10—S32.635 (2)
Ag2—S82.6046 (18)Ag10—Se22.6971 (10)
Ag2—S9v2.507 (2)Ag11—Cu12.7964 (10)
Ag3—Ag6v2.9837 (8)Ag11—S12.5617 (15)
Ag3—S42.5241 (19)Ag11—S32.923 (2)
Ag3—S62.5982 (17)Ag11—S52.8353 (19)
Ag3—S9v2.5856 (18)Ag11—Se12.6012 (9)
Ag4—Ag15iii2.9689 (10)Ag12—Ag142.9817 (9)
Ag4—S42.485 (2)Ag12—S42.524 (2)
Ag4—S5i2.4340 (19)Ag12—Se12.8454 (9)
Ag4—S9vi2.4472 (19)Ag12—Se22.6767 (9)
Ag5—S12.9319 (16)Ag13—Ag14iv2.9112 (9)
Ag5—S32.481 (2)Ag13—Cu12.9518 (10)
Ag5—S8ii2.4366 (18)Ag13—S12.5702 (15)
Ag5—S92.4945 (19)Ag13—S6iv2.7549 (18)
Ag6—S3vii2.534 (2)Ag13—Se1iv2.6216 (9)
Ag6—S72.5700 (17)Ag14—Cu12.8221 (9)
Ag6—S92.5917 (18)Ag14—S22.6463 (15)
Ag7—Ag9viii2.9849 (9)Ag14—S62.7125 (18)
Ag7—Ag10vii2.9297 (10)Ag14—Se12.9648 (9)
Ag7—Cu12.8086 (10)Ag14—Se1iv2.7130 (9)
Ag7—S22.7516 (15)Ag15—Cu12.8444 (10)
Ag7—S82.6414 (18)Ag15—S22.5360 (15)
Ag7—Se2vii2.7299 (9)Ag15—S5iv2.8539 (18)
Ag8—Ag122.9203 (9)Ag15—Se1vii2.5461 (9)
Ag8—Cu12.9049 (10)Cu1—S12.2024 (15)
Ag8—S22.7230 (15)Cu1—S22.1951 (14)
Ag8—S7ii2.6370 (18)
S3—Sb1—S596.78 (6)Ag7—Cu1—Ag14121.17 (3)
S3—Sb1—S6i97.17 (6)Ag7—Cu1—Ag1566.66 (3)
S5—Sb1—S6i98.47 (6)Ag7—Cu1—S1113.00 (5)
S4—Sb2—S7ii97.89 (6)Ag7—Cu1—S265.39 (4)
S4—Sb2—S8iii97.27 (6)Ag8—Cu1—Ag964.14 (2)
S7ii—Sb2—S8iii96.61 (6)Ag8—Cu1—Ag10vii124.23 (3)
S5—Ag1—S6iv102.46 (6)Ag8—Cu1—Ag11107.05 (3)
S5—Ag1—S9110.62 (6)Ag8—Cu1—Ag13174.54 (4)
S6iv—Ag1—S9146.20 (6)Ag8—Cu1—Ag14106.64 (3)
S7ii—Ag2—S8104.19 (6)Ag8—Cu1—Ag15116.75 (3)
S7ii—Ag2—S9v148.05 (6)Ag8—Cu1—S1119.06 (5)
S8—Ag2—S9v107.73 (6)Ag8—Cu1—S262.74 (4)
Ag6v—Ag3—S497.17 (5)Ag9—Cu1—Ag10vii76.34 (3)
Ag6v—Ag3—S6146.94 (4)Ag9—Cu1—Ag1198.20 (3)
Ag6v—Ag3—S9v54.90 (4)Ag9—Cu1—Ag13114.57 (3)
S4—Ag3—S692.45 (6)Ag9—Cu1—Ag14161.58 (4)
S4—Ag3—S9v140.12 (6)Ag9—Cu1—Ag15133.42 (4)
S6—Ag3—S9v126.81 (6)Ag9—Cu1—S160.32 (4)
Ag15iii—Ag4—S478.92 (5)Ag9—Cu1—S2120.30 (5)
Ag15iii—Ag4—S5i62.85 (5)Ag10vii—Cu1—Ag11116.49 (3)
Ag15iii—Ag4—S9vi131.21 (5)Ag10vii—Cu1—Ag1359.17 (3)
S4—Ag4—S5i112.84 (7)Ag10vii—Cu1—Ag14120.46 (3)
S4—Ag4—S9vi109.94 (7)Ag10vii—Cu1—Ag1566.01 (3)
S5i—Ag4—S9vi137.03 (7)Ag10vii—Cu1—S163.11 (4)
S1—Ag5—S3100.10 (6)Ag10vii—Cu1—S2114.28 (5)
S1—Ag5—S8ii97.55 (6)Ag11—Cu1—Ag1367.64 (3)
S1—Ag5—S985.67 (5)Ag11—Cu1—Ag1468.36 (3)
S3—Ag5—S8ii120.32 (7)Ag11—Cu1—Ag15122.33 (3)
S3—Ag5—S9109.70 (7)Ag11—Cu1—S160.27 (4)
S8ii—Ag5—S9128.20 (7)Ag11—Cu1—S2121.62 (5)
Ag3ix—Ag6—S3vii97.99 (5)Ag13—Cu1—Ag1472.99 (2)
Ag3ix—Ag6—S7145.19 (5)Ag13—Cu1—Ag1568.20 (3)
Ag3ix—Ag6—S954.71 (4)Ag13—Cu1—S157.65 (4)
S3vii—Ag6—S798.48 (6)Ag13—Cu1—S2120.74 (5)
S3vii—Ag6—S9138.71 (6)Ag14—Cu1—Ag1564.60 (2)
S7—Ag6—S9121.71 (6)Ag14—Cu1—S1118.17 (5)
Ag9viii—Ag7—Ag10vii110.65 (3)Ag14—Cu1—S262.19 (4)
Ag9viii—Ag7—Cu1156.11 (3)Ag15—Cu1—S1118.75 (5)
Ag9viii—Ag7—S2151.31 (4)Ag15—Cu1—S258.75 (4)
Ag9viii—Ag7—S862.48 (4)S1—Cu1—S2177.30 (7)
Ag9viii—Ag7—Se2vii54.32 (2)Ag5—S1—Ag982.71 (4)
Ag10vii—Ag7—Cu160.26 (2)Ag5—S1—Ag10vii148.24 (6)
Ag10vii—Ag7—S297.75 (4)Ag5—S1—Ag1179.69 (4)
Ag10vii—Ag7—S8166.59 (5)Ag5—S1—Ag13135.87 (6)
Ag10vii—Ag7—Se2vii56.79 (2)Ag5—S1—Cu1129.97 (6)
Cu1—Ag7—S246.49 (3)Ag9—S1—Ag10vii83.14 (5)
Cu1—Ag7—S8130.76 (5)Ag9—S1—Ag11111.14 (5)
Cu1—Ag7—Se2vii114.99 (3)Ag9—S1—Ag13140.87 (6)
S2—Ag7—S888.89 (5)Ag9—S1—Cu171.41 (4)
S2—Ag7—Se2vii152.42 (4)Ag10vii—S1—Ag11132.03 (6)
S8—Ag7—Se2vii113.99 (5)Ag10vii—S1—Ag1365.88 (4)
Ag12—Ag8—Cu166.32 (2)Ag10vii—S1—Cu170.73 (4)
Ag12—Ag8—S266.22 (3)Ag11—S1—Ag1377.21 (5)
Ag12—Ag8—S7ii96.78 (4)Ag11—S1—Cu171.43 (4)
Ag12—Ag8—Se254.76 (2)Ag13—S1—Cu175.98 (5)
Ag12—Ag8—Se2viii157.37 (3)Ag7—S2—Ag872.67 (4)
Cu1—Ag8—S245.77 (3)Ag7—S2—Ag14130.63 (5)
Cu1—Ag8—S7ii144.02 (5)Ag7—S2—Ag1571.82 (4)
Cu1—Ag8—Se285.76 (3)Ag7—S2—Cu168.12 (4)
Cu1—Ag8—Se2viii101.37 (3)Ag8—S2—Ag14117.61 (5)
S2—Ag8—S7ii98.77 (5)Ag8—S2—Ag15137.12 (6)
S2—Ag8—Se2115.47 (4)Ag8—S2—Cu171.49 (4)
S2—Ag8—Se2viii119.81 (4)Ag14—S2—Ag1571.47 (4)
S7ii—Ag8—Se2110.96 (5)Ag14—S2—Cu170.61 (4)
S7ii—Ag8—Se2viii103.32 (4)Ag15—S2—Cu173.51 (5)
Se2—Ag8—Se2viii107.33 (3)Sb1—S3—Ag5106.40 (7)
Se2viii—Ag8—Se2107.33 (3)Sb1—S3—Ag6iii102.83 (7)
Ag7ii—Ag9—Cu1127.70 (3)Sb1—S3—Ag10124.14 (7)
Ag7ii—Ag9—S1138.11 (4)Sb1—S3—Ag1191.11 (6)
Ag7ii—Ag9—S8ii53.01 (4)Ag5—S3—Ag6iii110.74 (7)
Ag7ii—Ag9—Se2viii57.87 (2)Ag5—S3—Ag10119.81 (8)
Cu1—Ag9—S148.27 (3)Ag5—S3—Ag1181.16 (6)
Cu1—Ag9—S8ii128.12 (4)Ag6iii—S3—Ag1089.20 (6)
Cu1—Ag9—Se2viii106.85 (3)Ag6iii—S3—Ag11157.68 (8)
S1—Ag9—S8ii94.71 (5)Ag10—S3—Ag1168.51 (5)
S1—Ag9—Se2viii154.42 (4)Sb2—S4—Ag3101.82 (7)
S8ii—Ag9—Se2viii108.35 (4)Sb2—S4—Ag4104.32 (7)
Ag7iii—Ag10—Ag13iii114.30 (3)Sb2—S4—Ag12115.86 (7)
Ag7iii—Ag10—Cu1iii57.79 (2)Ag3—S4—Ag4114.98 (7)
Ag7iii—Ag10—S1iii95.67 (4)Ag3—S4—Ag12102.33 (7)
Ag7iii—Ag10—S3150.21 (5)Ag4—S4—Ag12116.88 (7)
Ag7iii—Ag10—Se257.87 (2)Sb1—S5—Ag199.54 (6)
Ag13iii—Ag10—Cu1iii61.62 (2)Sb1—S5—Ag4iv97.25 (7)
Ag13iii—Ag10—S1iii54.51 (4)Sb1—S5—Ag1193.03 (6)
Ag13iii—Ag10—S394.38 (5)Sb1—S5—Ag15i129.74 (7)
Ag13iii—Ag10—Se2169.11 (4)Ag1—S5—Ag4iv99.28 (7)
Cu1iii—Ag10—S1iii46.16 (3)Ag1—S5—Ag1195.15 (6)
Cu1iii—Ag10—S3140.56 (5)Ag1—S5—Ag15i129.44 (7)
Cu1iii—Ag10—Se2113.65 (3)Ag4iv—S5—Ag11160.61 (8)
S1iii—Ag10—S394.65 (5)Ag4iv—S5—Ag15i67.78 (5)
S1iii—Ag10—Se2130.52 (5)Ag11—S5—Ag15i93.03 (6)
S3—Ag10—Se294.67 (5)Sb1iv—S6—Ag1i100.30 (6)
Cu1—Ag11—S148.30 (3)Sb1iv—S6—Ag399.71 (6)
Cu1—Ag11—S3134.07 (5)Sb1iv—S6—Ag13i118.40 (6)
Cu1—Ag11—S5126.32 (4)Sb1iv—S6—Ag14112.40 (6)
Cu1—Ag11—Se1111.44 (3)Ag1i—S6—Ag3116.67 (7)
S1—Ag11—S398.43 (5)Ag1i—S6—Ag13i72.54 (5)
S1—Ag11—S593.36 (5)Ag1i—S6—Ag14134.40 (7)
S1—Ag11—Se1158.55 (4)Ag3—S6—Ag13i139.15 (7)
S3—Ag11—S577.65 (5)Ag3—S6—Ag1488.89 (5)
S3—Ag11—Se1102.38 (4)Ag13i—S6—Ag1464.34 (4)
S5—Ag11—Se196.11 (4)Sb2viii—S7—Ag2viii98.67 (6)
Ag8—Ag12—Ag14102.19 (3)Sb2viii—S7—Ag6102.84 (6)
Ag8—Ag12—S497.50 (5)Sb2viii—S7—Ag8viii117.90 (7)
Ag8—Ag12—Se1150.32 (3)Ag2viii—S7—Ag6116.41 (7)
Ag8—Ag12—Se262.23 (2)Ag2viii—S7—Ag8viii83.99 (6)
Ag14—Ag12—S496.33 (5)Ag6—S7—Ag8viii131.32 (7)
Ag14—Ag12—Se161.11 (2)Sb2vii—S8—Ag2101.39 (6)
Ag14—Ag12—Se2133.68 (3)Sb2vii—S8—Ag5viii102.41 (7)
S4—Ag12—Se1108.15 (5)Sb2vii—S8—Ag7109.89 (7)
S4—Ag12—Se2127.47 (5)Sb2vii—S8—Ag9viii94.00 (6)
Se1—Ag12—Se2109.85 (3)Ag2—S8—Ag5viii102.47 (7)
Ag10vii—Ag13—Ag14iv102.46 (3)Ag2—S8—Ag799.33 (6)
Ag10vii—Ag13—Cu159.21 (2)Ag2—S8—Ag9viii160.95 (7)
Ag10vii—Ag13—S159.61 (4)Ag5viii—S8—Ag7136.19 (8)
Ag10vii—Ag13—S6iv99.83 (4)Ag5viii—S8—Ag9viii84.88 (6)
Ag10vii—Ag13—Se1iv137.51 (3)Ag7—S8—Ag9viii64.51 (4)
Ag14iv—Ag13—Cu1138.79 (3)Ag1—S9—Ag2ix145.43 (7)
Ag14iv—Ag13—S1157.68 (4)Ag1—S9—Ag3ix74.94 (5)
Ag14iv—Ag13—S6iv57.13 (4)Ag1—S9—Ag4x92.83 (7)
Ag14iv—Ag13—Se1iv64.56 (2)Ag1—S9—Ag5101.16 (6)
Cu1—Ag13—S146.38 (3)Ag1—S9—Ag677.86 (5)
Cu1—Ag13—S6iv153.06 (4)Ag2ix—S9—Ag3ix74.82 (5)
Cu1—Ag13—Se1iv102.65 (3)Ag2ix—S9—Ag4x101.57 (6)
S1—Ag13—S6iv109.87 (5)Ag2ix—S9—Ag5101.21 (8)
S1—Ag13—Se1iv137.43 (4)Ag2ix—S9—Ag676.53 (6)
S6iv—Ag13—Se1iv104.29 (4)Ag3ix—S9—Ag4x86.34 (6)
Ag12—Ag14—Ag13i99.40 (3)Ag3ix—S9—Ag5159.36 (8)
Ag12—Ag14—Cu166.53 (2)Ag3ix—S9—Ag670.38 (5)
Ag12—Ag14—S266.22 (3)Ag4x—S9—Ag5114.23 (7)
Ag12—Ag14—S697.99 (4)Ag4x—S9—Ag6156.42 (8)
Ag12—Ag14—Se157.17 (2)Ag5—S9—Ag688.98 (6)
Ag12—Ag14—Se1iv146.58 (3)Ag11—Se1—Ag1269.02 (3)
Ag13i—Ag14—Cu1152.46 (3)Ag11—Se1—Ag13i121.28 (3)
Ag13i—Ag14—S2150.45 (4)Ag11—Se1—Ag1468.73 (2)
Ag13i—Ag14—S658.54 (4)Ag11—Se1—Ag14i108.67 (3)
Ag13i—Ag14—Se152.98 (2)Ag11—Se1—Ag15iii127.19 (3)
Ag13i—Ag14—Se1iv74.44 (2)Ag12—Se1—Ag13i110.53 (3)
Cu1—Ag14—S247.20 (3)Ag12—Se1—Ag1461.71 (2)
Cu1—Ag14—S6143.52 (4)Ag12—Se1—Ag14i168.85 (3)
Cu1—Ag14—Se1100.85 (3)Ag12—Se1—Ag15iii70.83 (3)
Cu1—Ag14—Se1iv103.79 (3)Ag13i—Se1—Ag1462.46 (2)
S2—Ag14—S696.57 (5)Ag13i—Se1—Ag14i80.16 (3)
S2—Ag14—Se1123.04 (4)Ag13i—Se1—Ag15iii104.05 (3)
S2—Ag14—Se1iv131.90 (4)Ag14—Se1—Ag14i128.40 (3)
S6—Ag14—Se196.71 (4)Ag14—Se1—Ag15iii117.94 (3)
S6—Ag14—Se1iv105.74 (4)Ag14i—Se1—Ag14128.40 (3)
Se1—Ag14—Se1iv96.34 (3)Ag14i—Se1—Ag15iii104.16 (3)
Se1iv—Ag14—Se196.34 (3)Ag7iii—Se2—Ag8106.04 (3)
Ag4vii—Ag15—Cu1120.36 (3)Ag7iii—Se2—Ag8ii82.41 (3)
Ag4vii—Ag15—S272.77 (4)Ag7iii—Se2—Ag9ii67.81 (3)
Ag4vii—Ag15—S5iv49.37 (4)Ag7iii—Se2—Ag1065.34 (3)
Ag4vii—Ag15—Se1vii119.95 (3)Ag7iii—Se2—Ag1269.67 (3)
Cu1—Ag15—S247.73 (3)Ag8—Se2—Ag8ii125.73 (3)
Cu1—Ag15—S5iv138.50 (4)Ag8—Se2—Ag9ii65.67 (3)
Cu1—Ag15—Se1vii117.57 (3)Ag8—Se2—Ag10136.17 (3)
S2—Ag15—S5iv103.56 (5)Ag8—Se2—Ag1263.01 (2)
S2—Ag15—Se1vii162.48 (4)Ag8ii—Se2—Ag8125.73 (3)
S5iv—Ag15—Se1vii93.95 (4)Ag8ii—Se2—Ag9ii69.17 (3)
Ag7—Cu1—Ag869.16 (2)Ag8ii—Se2—Ag1096.68 (3)
Ag7—Cu1—Ag972.02 (3)Ag8ii—Se2—Ag12151.97 (4)
Ag7—Cu1—Ag10vii61.95 (3)Ag9ii—Se2—Ag10132.43 (4)
Ag7—Cu1—Ag11170.21 (4)Ag9ii—Se2—Ag1296.99 (3)
Ag7—Cu1—Ag13115.85 (4)Ag10—Se2—Ag1274.32 (3)
Symmetry codes: (i) x+1, y+1/2, z+1/2; (ii) x, y+1/2, z+1/2; (iii) x, y+1, z; (iv) x+1, y1/2, z+1/2; (v) x, y+1/2, z+1/2; (vi) x, y+3/2, z+1/2; (vii) x, y1, z; (viii) x, y1/2, z+1/2; (ix) x, y+1/2, z1/2; (x) x, y+3/2, z1/2.
 

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