Hexacopper(I) phospho­rus(V) bromide penta­(selenide/sulfide), Cu6P(Se0.7S0.3)5Br

Gagor, A.; Pietraszko, A.; Panko, V.V.

doi:10.1107/S0108270108005167

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Hexacopper(I) phosphorus(V) bromide penta(selenide/sulfide), Cu₆P(Se_0.7S_0.3)₅Br

A. Gagor, A. Pietraszko and V. V. Panko

This work illustrates possible diffusion paths for Cu^I ions in a highly disordered structure of a superionic conductor of the argyrodite family. The Cu₆P(Se_0.7S_0.3)₅Br cubic structure is built from a [P(Se_0.7S_0.3)₅Br] framework in which Cu^I ions are distributed in various tetrahedral, triangular and linear sites. There are two types of disorder in the structure. The first type results from the fact that there are fewer Cu^I ions than the number of positions available for them in the unit cell. The second type is due to the static distribution of Se and S atoms in the [P(Se_0.7S_0.3)₅Br] framework. The title compound is a solid solution of two efficient ionic conductors, namely Cu₆PSe₅Br and Cu₆PS₅Br, in which high ionic conductivity results from order-disorder phenomena in the copper substructure. To shed light on the distribution of Cu^I ions in disordered Cu₆P(Se_0.7S_0.3)₅Br, we refined their positions using a combination of a nonharmonic approach and a split-atom model. At room temperature, Cu^I ions show strong anharmonic vibrations along the edge of the (Br)₄ tetrahedra. The probability density functions of the Cu^I ions overlap and reveal possible diffusion paths.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270108005167/iz3043sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S0108270108005167/iz3043Isup2.hkl Contains datablock I

Comment top

The crystal structures of copper and silver argyrodites have recently been studied extensively because of their promising properties for electrochemical devices. Copper- and silver-based argyrodites are efficient ionic conductors. However, the ionic conductivity shows a significant dependence on the composition (Beeken et al., 2003, 2005; Gagor et al., 2006).

As for previously described argyrodites (Nilges & Pfitzner, 2005; Gaudin et al., 2000), the combination of a split-atom model and a nonharmonic [anharmonic?] development of displacement parameters in the structure determination reveals possible diffusion paths for the mobile ions. In the crystal structure of Cu₆P(Se_0.7S_0.3)₅Br, 24 Cu atoms are distributed among 72 permissible positions in the unit cell. Cu ions are statistically located on the edge of the (Br)₄ tetrahedra and occupy two independent 24 g and 48 h Wyckoff positions. The 24 g position is triangularly coordinated by Se/S, while the 48 h position is tetrahedrally coordinated by Se/S and Br. Both triangular and tetrahedral environments are slightly deformed, because the Cu positions are shifted from the centre towards Se/S and the face of the tetrahedron, respectively. Fig. 1 shows the characteristic coordination and distribution of the Cu atoms in this phase.

At room temperature, Cu atoms show strong anharmonic vibrations along the edge of the (Br)₄ tetrahedra. Taking into account both the close proximity of the Cu1 and Cu2 positions and their partial occupation, it is probable that a jump of a Cu ion between them is readily thermally activated and Cu ions are able to overcome the potential barrier to the neighbouring lattice site. The probability density functions (PDFs) of the Cu atoms overlap. The joint function reveals a possible pathway for copper migration [for more details concerning joint PDF analysis, see Bachmann & Shulz (1984)]. Fig. 2 shows the joint PDF of atoms Cu1 and Cu2 along the edge of the (Br)₄ tetrahedra. From the shape of the joint PDF, we can categorize Cu₆P(Se_0.7S_0.3)₅Br as a Type 1 copper argyrodite, according to the classification introduced by Nilges & Pfitzner (2005). A similar copper substructure is demonstrated in the crystal structures of Cu₆PS₅I, Cu₆PS₅Br and Cu₆AsS₅I. For the Type 1 argyrodites, the most probable path of copper migration leads through a double tetrahedron face and a new 16 e position.

Related literature top

For related literature, see: Bachmann & Shulz (1984); Beeken et al. (2003, 2005); Coppens (1997); Gagor et al. (2006); Gaudin et al. (2000); Nilges & Pfitzner (2005); Studenyak et al. (2003).

Experimental top

Single crystals of Cu₆P(Se_0.7S_0.3)₅Br were obtained by the conventional vapour-transport method at Uzhhorod State University. For details of the crystal preparation, see Studenyak et al. (2003).

Computing details top

Data collection: CrysAlis CCD (Oxford Diffraction, 2007); cell refinement: CrysAlis RED; data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: (Jana2000; Petricek et al., 2000); molecular graphics: Diamond (Brandenburg & Putz, 2005); software used to prepare material for publication: publCIF (Westrip, 2007).

Figures top

	Fig. 1. The coordination system in Cu₆P(Se_0.7S_0.3)₅Br. Displacement ellipsoids are drawn at the 50% probability level.
	Fig. 2. Joint probability density function map of atoms Cu1 and Cu2. Contour intervals are 0.01 atom Å^-3 and the positive cutoff is 1 atom Å^-3; plane (110).

Hexacopper(I) phosphorus(V) bromide penta(selenide/sulfide) top

Crystal data top

Cu₆P(Se_0.7S_0.3)₅Br	D_x = 5.453 Mg m⁻³
M_r = 816.8	Mo Kα radiation, λ = 0.71069 Å
Cubic, F43m	Cell parameters from 4723 reflections
Hall symbol: F -4 2 3	θ = 3.5–46.2°
a = 9.9821 (11) Å	µ = 29.58 mm⁻¹
V = 994.64 (19) Å³	T = 298 K
Z = 4	Prism, dark red
F(000) = 1469.6	0.31 × 0.12 × 0.08 mm

Data collection top

Kuma KM-4 with CCD area-detector diffractometer	275 independent reflections
Radiation source: fine-focus sealed tube	259 reflections with I > 3σ(I)
Graphite monochromator	R_int = 0.059
Detector resolution: 1024x1024 pixels mm^-1	θ_max = 35.6°, θ_min = 3.5°
ω scans	h = −16→16
Absorption correction: numerical (X-RED; Stoe & Cie, 1999)	k = −16→16
T_min = 0.028, T_max = 0.227	l = −16→16
4723 measured reflections

Refinement top

Refinement on F	(Δ/σ)_max = 0.0002
R[F² > 2σ(F²)] = 0.026	Δρ_max = 0.78 e Å⁻³
wR(F²) = 0.042	Δρ_min = −0.70 e Å⁻³
S = 1.44	Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
275 reflections	Extinction coefficient: 0.060 (10)
23 parameters	Absolute structure: Flack (1983), 121 Friedel pairs
0 restraints	Absolute structure parameter: −0.02 (6)
Weighting scheme based on measured s.u.'s w = 1/[σ²(F) + 0.0004F²]

Crystal data top

Cu₆P(Se_0.7S_0.3)₅Br	Z = 4
M_r = 816.8	Mo Kα radiation
Cubic, F43m	µ = 29.58 mm⁻¹
a = 9.9821 (11) Å	T = 298 K
V = 994.64 (19) Å³	0.31 × 0.12 × 0.08 mm

Data collection top

Kuma KM-4 with CCD area-detector diffractometer	275 independent reflections
Absorption correction: numerical (X-RED; Stoe & Cie, 1999)	259 reflections with I > 3σ(I)
T_min = 0.028, T_max = 0.227	R_int = 0.059
4723 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.026	0 restraints
wR(F²) = 0.042	Δρ_max = 0.78 e Å⁻³
S = 1.44	Δρ_min = −0.70 e Å⁻³
275 reflections	Absolute structure: Flack (1983), 121 Friedel pairs
23 parameters	Absolute structure parameter: −0.02 (6)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Br1	0	0	0	0.0288 (2)
P1	0	0.5	0	0.0119 (3)
Se1	−0.12481 (6)	0.37519 (6)	0.12481 (6)	0.01599 (13)	0.5921
S1	−0.124808	0.375192	0.124808	0.01599 (13)	0.4079
Se2	0.25	0.25	0.25	0.0350 (3)
Cu1	0.0254 (2)	0.25	0.25	0.0581 (8)	0.486
Cu2	0.0184 (3)	0.1762 (3)	0.1762 (3)	0.0445 (7)	0.2653

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Br1	0.0288 (3)	0.0288 (3)	0.0288 (3)	0	0	0
P1	0.0119 (5)	0.0119 (5)	0.0119 (5)	0	0	0
Se1	0.0160 (2)	0.0160 (2)	0.0160 (2)	−0.00224 (12)	0.00224 (12)	0.00224 (12)
S1	0.0160 (2)	0.0160 (2)	0.0160 (2)	−0.00224 (12)	0.00224 (12)	0.00224 (12)
Se2	0.0350 (5)	0.0350 (5)	0.0350 (5)	0	0	0
Cu1	0.0291 (11)	0.0726 (15)	0.0726 (15)	0	0	0.044 (2)
Cu2	0.0431 (18)	0.0451 (9)	0.0451 (9)	−0.0081 (10)	−0.0081 (10)	0.0065 (13)

Geometric parameters (Å, º) top

Br1—Cu2	2.494 (3)	S1—Cu2^viii	2.501 (3)
Br1—Cu2ⁱ	2.494 (3)	S1—Cu2^xviii	2.501 (3)
Br1—Cu2ⁱⁱ	2.494 (3)	Se2—Cu1	2.242 (2)
Br1—Cu2ⁱⁱⁱ	2.494 (3)	Se2—Cu1^xix	2.242 (2)
Br1—Cu2^iv	2.494 (3)	Se2—Cu1ⁱⁱⁱ	2.242 (2)
Br1—Cu2^v	2.494 (3)	Se2—Cu1^xx	2.242 (2)
Br1—Cu2^vi	2.494 (3)	Se2—Cu1^xxi	2.242 (2)
Br1—Cu2^vii	2.494 (3)	Se2—Cu1^ix	2.242 (2)
Br1—Cu2^viii	2.494 (3)	Se2—Cu2	2.536 (3)
Br1—Cu2^ix	2.494 (3)	Se2—Cu2^xix	2.536 (3)
Br1—Cu2^x	2.494 (3)	Se2—Cu2^xvi	2.536 (3)
Br1—Cu2^xi	2.494 (3)	Se2—Cu2ⁱⁱⁱ	2.536 (3)
P1—S1	2.1579	Se2—Cu2^xx	2.536 (3)
P1—S1^xii	2.1579	Se2—Cu2^xxii	2.536 (3)
P1—S1^xiii	2.1579	Se2—Cu2^xxiii	2.536 (3)
P1—S1^xiv	2.1579	Se2—Cu2^xxiv	2.536 (3)
Se1—Cu1	2.3174 (17)	Se2—Cu2^xxi	2.536 (3)
Se1—Cu1^xv	2.3174 (17)	Se2—Cu2^ix	2.536 (3)
Se1—Cu1^viii	2.3174 (17)	Se2—Cu2^xxv	2.536 (3)
Se1—Cu2	2.501 (3)	Se2—Cu2^xxvi	2.536 (3)
Se1—Cu2^xvi	2.501 (3)	Cu1—Cu2	1.044 (3)
Se1—Cu2^xv	2.501 (3)	Cu1—Cu2^xix	2.855 (3)
Se1—Cu2^xvii	2.501 (3)	Cu1—Cu2^xvi	1.044 (3)
Se1—Cu2^viii	2.501 (3)	Cu1—Cu2ⁱⁱⁱ	2.855 (3)
Se1—Cu2^xviii	2.501 (3)	Cu1—Cu2^ix	2.855 (3)
S1—Cu1	2.3174 (15)	Cu1—Cu2^xxv	2.855 (3)
S1—Cu1^xv	2.3174 (15)	Cu2—Cu2^xvi	2.084 (4)
S1—Cu1^viii	2.3174 (15)	Cu2—Cu2ⁱⁱⁱ	2.227 (4)
S1—Cu2	2.501 (3)	Cu2—Cu2^v	2.747 (4)
S1—Cu2^xvi	2.501 (3)	Cu2—Cu2^viii	2.747 (4)
S1—Cu2^xv	2.501 (3)	Cu2—Cu2^ix	2.227 (4)
S1—Cu2^xvii	2.501 (3)

Cu2—Br1—Cu2ⁱ	119.82 (9)	Cu1^xx—Se2—Cu1^xxi	90
Cu2—Br1—Cu2ⁱⁱ	171.55 (9)	Cu1^xx—Se2—Cu1^ix	90
Cu2—Br1—Cu2ⁱⁱⁱ	53.05 (9)	Cu1^xx—Se2—Cu2	155.73 (6)
Cu2—Br1—Cu2^iv	90.31 (8)	Cu1^xx—Se2—Cu2^xix	106.89 (6)
Cu2—Br1—Cu2^v	66.83 (9)	Cu1^xx—Se2—Cu2^xvi	155.73 (6)
Cu2—Br1—Cu2^vi	119.82 (9)	Cu1^xx—Se2—Cu2ⁱⁱⁱ	106.89 (6)
Cu2—Br1—Cu2^vii	90.31 (8)	Cu1^xx—Se2—Cu2^xxii	73.11 (6)
Cu2—Br1—Cu2^viii	66.83 (9)	Cu1^xx—Se2—Cu2^xxiii	73.11 (6)
Cu2—Br1—Cu2^ix	53.05 (9)	Cu1^xx—Se2—Cu2^xxi	73.11 (6)
Cu2—Br1—Cu2^x	119.82 (9)	Cu1^xx—Se2—Cu2^ix	106.89 (6)
Cu2—Br1—Cu2^xi	119.82 (9)	Cu1^xx—Se2—Cu2^xxv	106.89 (6)
Cu2ⁱ—Br1—Cu2	119.82 (9)	Cu1^xx—Se2—Cu2^xxvi	73.11 (6)
Cu2ⁱ—Br1—Cu2ⁱⁱ	53.05 (9)	Cu1^xxi—Se2—Cu1	90
Cu2ⁱ—Br1—Cu2ⁱⁱⁱ	90.31 (8)	Cu1^xxi—Se2—Cu1^xix	90
Cu2ⁱ—Br1—Cu2^iv	119.82 (9)	Cu1^xxi—Se2—Cu1ⁱⁱⁱ	90
Cu2ⁱ—Br1—Cu2^v	171.55 (9)	Cu1^xxi—Se2—Cu1^xx	90
Cu2ⁱ—Br1—Cu2^vi	90.31 (8)	Cu1^xxi—Se2—Cu1^ix	180
Cu2ⁱ—Br1—Cu2^vii	66.83 (9)	Cu1^xxi—Se2—Cu2	106.89 (6)
Cu2ⁱ—Br1—Cu2^viii	119.82 (9)	Cu1^xxi—Se2—Cu2^xix	73.11 (6)
Cu2ⁱ—Br1—Cu2^ix	66.83 (9)	Cu1^xxi—Se2—Cu2^xvi	73.11 (6)
Cu2ⁱ—Br1—Cu2^x	53.05 (9)	Cu1^xxi—Se2—Cu2ⁱⁱⁱ	106.89 (6)
Cu2ⁱ—Br1—Cu2^xi	119.82 (9)	Cu1^xxi—Se2—Cu2^xx	106.89 (6)
Cu2ⁱⁱ—Br1—Cu2	171.55 (9)	Cu1^xxi—Se2—Cu2^xxii	106.89 (6)
Cu2ⁱⁱ—Br1—Cu2ⁱ	53.05 (9)	Cu1^xxi—Se2—Cu2^xxiii	73.11 (6)
Cu2ⁱⁱ—Br1—Cu2ⁱⁱⁱ	119.82 (9)	Cu1^xxi—Se2—Cu2^xxiv	73.11 (6)
Cu2ⁱⁱ—Br1—Cu2^iv	90.31 (8)	Cu1^xxi—Se2—Cu2^ix	155.73 (6)
Cu2ⁱⁱ—Br1—Cu2^v	119.82 (9)	Cu1^xxi—Se2—Cu2^xxvi	155.73 (6)
Cu2ⁱⁱ—Br1—Cu2^vi	66.83 (9)	Cu1^ix—Se2—Cu1	90
Cu2ⁱⁱ—Br1—Cu2^vii	90.31 (8)	Cu1^ix—Se2—Cu1^xix	90
Cu2ⁱⁱ—Br1—Cu2^viii	119.82 (9)	Cu1^ix—Se2—Cu1ⁱⁱⁱ	90
Cu2ⁱⁱ—Br1—Cu2^ix	119.82 (9)	Cu1^ix—Se2—Cu1^xx	90
Cu2ⁱⁱ—Br1—Cu2^x	53.05 (9)	Cu1^ix—Se2—Cu1^xxi	180
Cu2ⁱⁱ—Br1—Cu2^xi	66.83 (9)	Cu1^ix—Se2—Cu2	73.11 (6)
Cu2ⁱⁱⁱ—Br1—Cu2	53.05 (9)	Cu1^ix—Se2—Cu2^xix	106.89 (6)
Cu2ⁱⁱⁱ—Br1—Cu2ⁱ	90.31 (8)	Cu1^ix—Se2—Cu2^xvi	106.89 (6)
Cu2ⁱⁱⁱ—Br1—Cu2ⁱⁱ	119.82 (9)	Cu1^ix—Se2—Cu2ⁱⁱⁱ	73.11 (6)
Cu2ⁱⁱⁱ—Br1—Cu2^iv	66.83 (9)	Cu1^ix—Se2—Cu2^xx	73.11 (6)
Cu2ⁱⁱⁱ—Br1—Cu2^v	90.31 (8)	Cu1^ix—Se2—Cu2^xxii	73.11 (6)
Cu2ⁱⁱⁱ—Br1—Cu2^vi	171.55 (9)	Cu1^ix—Se2—Cu2^xxiii	106.89 (6)
Cu2ⁱⁱⁱ—Br1—Cu2^vii	119.82 (9)	Cu1^ix—Se2—Cu2^xxiv	106.89 (6)
Cu2ⁱⁱⁱ—Br1—Cu2^viii	119.82 (9)	Cu1^ix—Se2—Cu2^xxi	155.73 (6)
Cu2ⁱⁱⁱ—Br1—Cu2^ix	53.05 (9)	Cu1^ix—Se2—Cu2^xxv	155.73 (6)
Cu2ⁱⁱⁱ—Br1—Cu2^x	66.83 (9)	Cu2—Se2—Cu2^xix	94.84 (8)
Cu2ⁱⁱⁱ—Br1—Cu2^xi	119.82 (9)	Cu2—Se2—Cu2^xvi	48.53 (8)
Cu2^iv—Br1—Cu2	90.31 (8)	Cu2—Se2—Cu2ⁱⁱⁱ	52.10 (8)
Cu2^iv—Br1—Cu2ⁱ	119.82 (9)	Cu2—Se2—Cu2^xx	146.21 (8)
Cu2^iv—Br1—Cu2ⁱⁱ	90.31 (8)	Cu2—Se2—Cu2^xxii	116.45 (8)
Cu2^iv—Br1—Cu2ⁱⁱⁱ	66.83 (9)	Cu2—Se2—Cu2^xxiii	94.84 (8)
Cu2^iv—Br1—Cu2^v	53.05 (9)	Cu2—Se2—Cu2^xxiv	146.21 (8)
Cu2^iv—Br1—Cu2^vi	119.82 (9)	Cu2—Se2—Cu2^xxi	116.45 (8)
Cu2^iv—Br1—Cu2^vii	171.55 (9)	Cu2—Se2—Cu2^ix	52.10 (8)
Cu2^iv—Br1—Cu2^viii	119.82 (9)	Cu2—Se2—Cu2^xxv	94.84 (8)
Cu2^iv—Br1—Cu2^ix	119.82 (9)	Cu2—Se2—Cu2^xxvi	94.84 (8)
Cu2^iv—Br1—Cu2^x	66.83 (9)	Cu2^xix—Se2—Cu2	94.84 (8)
Cu2^iv—Br1—Cu2^xi	53.05 (9)	Cu2^xix—Se2—Cu2^xvi	52.10 (8)
Cu2^v—Br1—Cu2	66.83 (9)	Cu2^xix—Se2—Cu2ⁱⁱⁱ	146.21 (8)
Cu2^v—Br1—Cu2ⁱ	171.55 (9)	Cu2^xix—Se2—Cu2^xx	94.84 (8)
Cu2^v—Br1—Cu2ⁱⁱ	119.82 (9)	Cu2^xix—Se2—Cu2^xxii	48.53 (8)
Cu2^v—Br1—Cu2ⁱⁱⁱ	90.31 (8)	Cu2^xix—Se2—Cu2^xxiii	146.21 (8)
Cu2^v—Br1—Cu2^iv	53.05 (9)	Cu2^xix—Se2—Cu2^xxiv	116.45 (8)
Cu2^v—Br1—Cu2^vi	90.31 (8)	Cu2^xix—Se2—Cu2^xxi	94.84 (8)
Cu2^v—Br1—Cu2^vii	119.82 (9)	Cu2^xix—Se2—Cu2^ix	116.45 (8)
Cu2^v—Br1—Cu2^viii	66.83 (9)	Cu2^xix—Se2—Cu2^xxv	52.10 (8)
Cu2^v—Br1—Cu2^ix	119.82 (9)	Cu2^xix—Se2—Cu2^xxvi	94.84 (8)
Cu2^v—Br1—Cu2^x	119.82 (9)	Cu2^xvi—Se2—Cu2	48.53 (8)
Cu2^v—Br1—Cu2^xi	53.05 (9)	Cu2^xvi—Se2—Cu2^xix	52.10 (8)
Cu2^vi—Br1—Cu2	119.82 (9)	Cu2^xvi—Se2—Cu2ⁱⁱⁱ	94.84 (8)
Cu2^vi—Br1—Cu2ⁱ	90.31 (8)	Cu2^xvi—Se2—Cu2^xx	146.21 (8)
Cu2^vi—Br1—Cu2ⁱⁱ	66.83 (9)	Cu2^xvi—Se2—Cu2^xxii	94.84 (8)
Cu2^vi—Br1—Cu2ⁱⁱⁱ	171.55 (9)	Cu2^xvi—Se2—Cu2^xxiii	116.45 (8)
Cu2^vi—Br1—Cu2^iv	119.82 (9)	Cu2^xvi—Se2—Cu2^xxiv	146.21 (8)
Cu2^vi—Br1—Cu2^v	90.31 (8)	Cu2^xvi—Se2—Cu2^xxi	94.84 (8)
Cu2^vi—Br1—Cu2^vii	53.05 (9)	Cu2^xvi—Se2—Cu2^ix	94.84 (8)
Cu2^vi—Br1—Cu2^viii	53.05 (9)	Cu2^xvi—Se2—Cu2^xxv	52.10 (8)
Cu2^vi—Br1—Cu2^ix	119.82 (9)	Cu2^xvi—Se2—Cu2^xxvi	116.45 (8)
Cu2^vi—Br1—Cu2^x	119.82 (9)	Cu2ⁱⁱⁱ—Se2—Cu2	52.10 (8)
Cu2^vi—Br1—Cu2^xi	66.83 (9)	Cu2ⁱⁱⁱ—Se2—Cu2^xix	146.21 (8)
Cu2^vii—Br1—Cu2	90.31 (8)	Cu2ⁱⁱⁱ—Se2—Cu2^xvi	94.84 (8)
Cu2^vii—Br1—Cu2ⁱ	66.83 (9)	Cu2ⁱⁱⁱ—Se2—Cu2^xx	116.45 (8)
Cu2^vii—Br1—Cu2ⁱⁱ	90.31 (8)	Cu2ⁱⁱⁱ—Se2—Cu2^xxii	146.21 (8)
Cu2^vii—Br1—Cu2ⁱⁱⁱ	119.82 (9)	Cu2ⁱⁱⁱ—Se2—Cu2^xxiii	48.53 (8)
Cu2^vii—Br1—Cu2^iv	171.55 (9)	Cu2ⁱⁱⁱ—Se2—Cu2^xxiv	94.84 (8)
Cu2^vii—Br1—Cu2^v	119.82 (9)	Cu2ⁱⁱⁱ—Se2—Cu2^xxi	94.84 (8)
Cu2^vii—Br1—Cu2^vi	53.05 (9)	Cu2ⁱⁱⁱ—Se2—Cu2^ix	52.10 (8)
Cu2^vii—Br1—Cu2^viii	53.05 (9)	Cu2ⁱⁱⁱ—Se2—Cu2^xxv	116.45 (8)
Cu2^vii—Br1—Cu2^ix	66.83 (9)	Cu2ⁱⁱⁱ—Se2—Cu2^xxvi	94.84 (8)
Cu2^vii—Br1—Cu2^x	119.82 (9)	Cu2^xx—Se2—Cu2	146.21 (8)
Cu2^vii—Br1—Cu2^xi	119.82 (9)	Cu2^xx—Se2—Cu2^xix	94.84 (8)
Cu2^viii—Br1—Cu2	66.83 (9)	Cu2^xx—Se2—Cu2^xvi	146.21 (8)
Cu2^viii—Br1—Cu2ⁱ	119.82 (9)	Cu2^xx—Se2—Cu2ⁱⁱⁱ	116.45 (8)
Cu2^viii—Br1—Cu2ⁱⁱ	119.82 (9)	Cu2^xx—Se2—Cu2^xxii	52.10 (8)
Cu2^viii—Br1—Cu2ⁱⁱⁱ	119.82 (9)	Cu2^xx—Se2—Cu2^xxiii	94.84 (8)
Cu2^viii—Br1—Cu2^iv	119.82 (9)	Cu2^xx—Se2—Cu2^xxiv	48.53 (8)
Cu2^viii—Br1—Cu2^v	66.83 (9)	Cu2^xx—Se2—Cu2^xxi	94.84 (8)
Cu2^viii—Br1—Cu2^vi	53.05 (9)	Cu2^xx—Se2—Cu2^ix	94.84 (8)
Cu2^viii—Br1—Cu2^vii	53.05 (9)	Cu2^xx—Se2—Cu2^xxv	116.45 (8)
Cu2^viii—Br1—Cu2^ix	90.31 (8)	Cu2^xx—Se2—Cu2^xxvi	52.10 (8)
Cu2^viii—Br1—Cu2^x	171.55 (9)	Cu2^xxii—Se2—Cu2	116.45 (8)
Cu2^viii—Br1—Cu2^xi	90.31 (8)	Cu2^xxii—Se2—Cu2^xix	48.53 (8)
Cu2^ix—Br1—Cu2	53.05 (9)	Cu2^xxii—Se2—Cu2^xvi	94.84 (8)
Cu2^ix—Br1—Cu2ⁱ	66.83 (9)	Cu2^xxii—Se2—Cu2ⁱⁱⁱ	146.21 (8)
Cu2^ix—Br1—Cu2ⁱⁱ	119.82 (9)	Cu2^xxii—Se2—Cu2^xx	52.10 (8)
Cu2^ix—Br1—Cu2ⁱⁱⁱ	53.05 (9)	Cu2^xxii—Se2—Cu2^xxiii	146.21 (8)
Cu2^ix—Br1—Cu2^iv	119.82 (9)	Cu2^xxii—Se2—Cu2^xxiv	94.84 (8)
Cu2^ix—Br1—Cu2^v	119.82 (9)	Cu2^xxii—Se2—Cu2^xxi	116.45 (8)
Cu2^ix—Br1—Cu2^vi	119.82 (9)	Cu2^xxii—Se2—Cu2^ix	94.84 (8)
Cu2^ix—Br1—Cu2^vii	66.83 (9)	Cu2^xxii—Se2—Cu2^xxv	94.84 (8)
Cu2^ix—Br1—Cu2^viii	90.31 (8)	Cu2^xxii—Se2—Cu2^xxvi	52.10 (8)
Cu2^ix—Br1—Cu2^x	90.31 (8)	Cu2^xxiii—Se2—Cu2	94.84 (8)
Cu2^ix—Br1—Cu2^xi	171.55 (9)	Cu2^xxiii—Se2—Cu2^xix	146.21 (8)
Cu2^x—Br1—Cu2	119.82 (9)	Cu2^xxiii—Se2—Cu2^xvi	116.45 (8)
Cu2^x—Br1—Cu2ⁱ	53.05 (9)	Cu2^xxiii—Se2—Cu2ⁱⁱⁱ	48.53 (8)
Cu2^x—Br1—Cu2ⁱⁱ	53.05 (9)	Cu2^xxiii—Se2—Cu2^xx	94.84 (8)
Cu2^x—Br1—Cu2ⁱⁱⁱ	66.83 (9)	Cu2^xxiii—Se2—Cu2^xxii	146.21 (8)
Cu2^x—Br1—Cu2^iv	66.83 (9)	Cu2^xxiii—Se2—Cu2^xxiv	52.10 (8)
Cu2^x—Br1—Cu2^v	119.82 (9)	Cu2^xxiii—Se2—Cu2^xxi	52.10 (8)
Cu2^x—Br1—Cu2^vi	119.82 (9)	Cu2^xxiii—Se2—Cu2^ix	94.84 (8)
Cu2^x—Br1—Cu2^vii	119.82 (9)	Cu2^xxiii—Se2—Cu2^xxv	94.84 (8)
Cu2^x—Br1—Cu2^viii	171.55 (9)	Cu2^xxiii—Se2—Cu2^xxvi	116.45 (8)
Cu2^x—Br1—Cu2^ix	90.31 (8)	Cu2^xxiv—Se2—Cu2	146.21 (8)
Cu2^x—Br1—Cu2^xi	90.31 (8)	Cu2^xxiv—Se2—Cu2^xix	116.45 (8)
Cu2^xi—Br1—Cu2	119.82 (9)	Cu2^xxiv—Se2—Cu2^xvi	146.21 (8)
Cu2^xi—Br1—Cu2ⁱ	119.82 (9)	Cu2^xxiv—Se2—Cu2ⁱⁱⁱ	94.84 (8)
Cu2^xi—Br1—Cu2ⁱⁱ	66.83 (9)	Cu2^xxiv—Se2—Cu2^xx	48.53 (8)
Cu2^xi—Br1—Cu2ⁱⁱⁱ	119.82 (9)	Cu2^xxiv—Se2—Cu2^xxii	94.84 (8)
Cu2^xi—Br1—Cu2^iv	53.05 (9)	Cu2^xxiv—Se2—Cu2^xxiii	52.10 (8)
Cu2^xi—Br1—Cu2^v	53.05 (9)	Cu2^xxiv—Se2—Cu2^xxi	52.10 (8)
Cu2^xi—Br1—Cu2^vi	66.83 (9)	Cu2^xxiv—Se2—Cu2^ix	116.45 (8)
Cu2^xi—Br1—Cu2^vii	119.82 (9)	Cu2^xxiv—Se2—Cu2^xxv	94.84 (8)
Cu2^xi—Br1—Cu2^viii	90.31 (8)	Cu2^xxiv—Se2—Cu2^xxvi	94.84 (8)
Cu2^xi—Br1—Cu2^ix	171.55 (9)	Cu2^xxi—Se2—Cu2	116.45 (8)
Cu2^xi—Br1—Cu2^x	90.31 (8)	Cu2^xxi—Se2—Cu2^xix	94.84 (8)
S1—P1—S1^xii	109.471	Cu2^xxi—Se2—Cu2^xvi	94.84 (8)
S1—P1—S1^xiii	109.471	Cu2^xxi—Se2—Cu2ⁱⁱⁱ	94.84 (8)
S1—P1—S1^xiv	109.471	Cu2^xxi—Se2—Cu2^xx	94.84 (8)
S1^xii—P1—S1	109.471	Cu2^xxi—Se2—Cu2^xxii	116.45 (8)
S1^xii—P1—S1^xiii	109.471	Cu2^xxi—Se2—Cu2^xxiii	52.10 (8)
S1^xii—P1—S1^xiv	109.471	Cu2^xxi—Se2—Cu2^xxiv	52.10 (8)
S1^xiii—P1—S1	109.471	Cu2^xxi—Se2—Cu2^ix	146.21 (8)
S1^xiii—P1—S1^xii	109.471	Cu2^xxi—Se2—Cu2^xxv	48.53 (8)
S1^xiii—P1—S1^xiv	109.471	Cu2^xxi—Se2—Cu2^xxvi	146.21 (8)
S1^xiv—P1—S1	109.471	Cu2^ix—Se2—Cu2	52.10 (8)
S1^xiv—P1—S1^xii	109.471	Cu2^ix—Se2—Cu2^xix	116.45 (8)
S1^xiv—P1—S1^xiii	109.471	Cu2^ix—Se2—Cu2^xvi	94.84 (8)
P1—Se1—Cu1	104.43 (5)	Cu2^ix—Se2—Cu2ⁱⁱⁱ	52.10 (8)
P1—Se1—Cu1^xv	104.43 (5)	Cu2^ix—Se2—Cu2^xx	94.84 (8)
P1—Se1—Cu1^viii	104.43 (5)	Cu2^ix—Se2—Cu2^xxii	94.84 (8)
P1—Se1—Cu2	104.30 (7)	Cu2^ix—Se2—Cu2^xxiii	94.84 (8)
P1—Se1—Cu2^xvi	104.30 (7)	Cu2^ix—Se2—Cu2^xxiv	116.45 (8)
P1—Se1—Cu2^xv	104.30 (7)	Cu2^ix—Se2—Cu2^xxi	146.21 (8)
P1—Se1—Cu2^xvii	104.30 (7)	Cu2^ix—Se2—Cu2^xxv	146.21 (8)
P1—Se1—Cu2^viii	104.30 (7)	Cu2^ix—Se2—Cu2^xxvi	48.53 (8)
P1—Se1—Cu2^xviii	104.30 (7)	Cu2^xxv—Se2—Cu2	94.84 (8)
Cu1—Se1—Cu1^xv	114.01 (4)	Cu2^xxv—Se2—Cu2^xix	52.10 (8)
Cu1—Se1—Cu1^viii	114.01 (4)	Cu2^xxv—Se2—Cu2^xvi	52.10 (8)
Cu1—Se1—Cu2^xv	135.36 (7)	Cu2^xxv—Se2—Cu2ⁱⁱⁱ	116.45 (8)
Cu1—Se1—Cu2^xvii	90.72 (7)	Cu2^xxv—Se2—Cu2^xx	116.45 (8)
Cu1—Se1—Cu2^viii	90.72 (7)	Cu2^xxv—Se2—Cu2^xxii	94.84 (8)
Cu1—Se1—Cu2^xviii	135.36 (7)	Cu2^xxv—Se2—Cu2^xxiii	94.84 (8)
Cu1^xv—Se1—Cu1	114.01 (4)	Cu2^xxv—Se2—Cu2^xxiv	94.84 (8)
Cu1^xv—Se1—Cu1^viii	114.01 (4)	Cu2^xxv—Se2—Cu2^xxi	48.53 (8)
Cu1^xv—Se1—Cu2	135.36 (7)	Cu2^xxv—Se2—Cu2^ix	146.21 (8)
Cu1^xv—Se1—Cu2^xvi	90.72 (7)	Cu2^xxv—Se2—Cu2^xxvi	146.21 (8)
Cu1^xv—Se1—Cu2^viii	135.36 (7)	Cu2^xxvi—Se2—Cu2	94.84 (8)
Cu1^xv—Se1—Cu2^xviii	90.72 (7)	Cu2^xxvi—Se2—Cu2^xix	94.84 (8)
Cu1^viii—Se1—Cu1	114.01 (4)	Cu2^xxvi—Se2—Cu2^xvi	116.45 (8)
Cu1^viii—Se1—Cu1^xv	114.01 (4)	Cu2^xxvi—Se2—Cu2ⁱⁱⁱ	94.84 (8)
Cu1^viii—Se1—Cu2	90.72 (7)	Cu2^xxvi—Se2—Cu2^xx	52.10 (8)
Cu1^viii—Se1—Cu2^xvi	135.36 (7)	Cu2^xxvi—Se2—Cu2^xxii	52.10 (8)
Cu1^viii—Se1—Cu2^xv	90.72 (7)	Cu2^xxvi—Se2—Cu2^xxiii	116.45 (8)
Cu1^viii—Se1—Cu2^xvii	135.36 (7)	Cu2^xxvi—Se2—Cu2^xxiv	94.84 (8)
Cu2—Se1—Cu2^xvi	49.26 (9)	Cu2^xxvi—Se2—Cu2^xxi	146.21 (8)
Cu2—Se1—Cu2^xv	150.03 (9)	Cu2^xxvi—Se2—Cu2^ix	48.53 (8)
Cu2—Se1—Cu2^xvii	114.11 (9)	Cu2^xxvi—Se2—Cu2^xxv	146.21 (8)
Cu2—Se1—Cu2^viii	66.63 (9)	S1—Cu1—S1^xxvii	99.39 (9)
Cu2—Se1—Cu2^xviii	114.11 (9)	S1—Cu1—Se2	130.30 (5)
Cu2^xvi—Se1—Cu2	49.26 (9)	S1—Cu1—Cu2	87.53 (17)
Cu2^xvi—Se1—Cu2^xv	114.11 (9)	S1—Cu1—Cu2^xix	92.50 (5)
Cu2^xvi—Se1—Cu2^xvii	66.63 (9)	S1—Cu1—Cu2^xvi	87.53 (17)
Cu2^xvi—Se1—Cu2^viii	114.11 (9)	S1—Cu1—Cu2ⁱⁱⁱ	129.68 (5)
Cu2^xvi—Se1—Cu2^xviii	150.03 (9)	S1—Cu1—Cu2^ix	92.50 (5)
Cu2^xv—Se1—Cu2	150.03 (9)	S1—Cu1—Cu2^xxv	129.68 (5)
Cu2^xv—Se1—Cu2^xvi	114.11 (9)	S1^xxvii—Cu1—S1	99.39 (9)
Cu2^xv—Se1—Cu2^xvii	49.26 (9)	S1^xxvii—Cu1—Se2	130.30 (5)
Cu2^xv—Se1—Cu2^viii	114.11 (9)	S1^xxvii—Cu1—Cu2	87.53 (17)
Cu2^xv—Se1—Cu2^xviii	66.63 (9)	S1^xxvii—Cu1—Cu2^xix	129.68 (5)
Cu2^xvii—Se1—Cu2	114.11 (9)	S1^xxvii—Cu1—Cu2^xvi	87.53 (17)
Cu2^xvii—Se1—Cu2^xvi	66.63 (9)	S1^xxvii—Cu1—Cu2ⁱⁱⁱ	92.50 (5)
Cu2^xvii—Se1—Cu2^xv	49.26 (9)	S1^xxvii—Cu1—Cu2^ix	129.68 (5)
Cu2^xvii—Se1—Cu2^viii	150.03 (9)	S1^xxvii—Cu1—Cu2^xxv	92.50 (5)
Cu2^xvii—Se1—Cu2^xviii	114.11 (9)	Se2—Cu1—Cu2	93.8 (2)
Cu2^viii—Se1—Cu2	66.63 (9)	Se2—Cu1—Cu2^xix	58.18 (7)
Cu2^viii—Se1—Cu2^xvi	114.11 (9)	Se2—Cu1—Cu2^xvi	93.8 (2)
Cu2^viii—Se1—Cu2^xv	114.11 (9)	Se2—Cu1—Cu2ⁱⁱⁱ	58.18 (7)
Cu2^viii—Se1—Cu2^xvii	150.03 (9)	Se2—Cu1—Cu2^ix	58.18 (7)
Cu2^viii—Se1—Cu2^xviii	49.26 (9)	Se2—Cu1—Cu2^xxv	58.18 (7)
Cu2^xviii—Se1—Cu2	114.11 (9)	Cu2—Cu1—Cu2^xix	142.0 (2)
Cu2^xviii—Se1—Cu2^xvi	150.03 (9)	Cu2—Cu1—Cu2^xvi	172.4 (3)
Cu2^xviii—Se1—Cu2^xv	66.63 (9)	Cu2—Cu1—Cu2ⁱⁱⁱ	44.09 (18)
Cu2^xviii—Se1—Cu2^xvii	114.11 (9)	Cu2—Cu1—Cu2^ix	44.09 (18)
Cu2^xviii—Se1—Cu2^viii	49.26 (9)	Cu2—Cu1—Cu2^xxv	142.0 (2)
P1—S1—Cu1	104.43 (5)	Cu2^xix—Cu1—Cu2	142.0 (2)
P1—S1—Cu1^xv	104.43 (5)	Cu2^xix—Cu1—Cu2^xvi	44.09 (18)
P1—S1—Cu1^viii	104.43 (5)	Cu2^xix—Cu1—Cu2ⁱⁱⁱ	116.37 (11)
P1—S1—Cu2	104.30 (6)	Cu2^xix—Cu1—Cu2^ix	98.04 (9)
P1—S1—Cu2^xvi	104.30 (6)	Cu2^xix—Cu1—Cu2^xxv	45.91 (8)
P1—S1—Cu2^xv	104.30 (6)	Cu2^xvi—Cu1—Cu2	172.4 (3)
P1—S1—Cu2^xvii	104.30 (6)	Cu2^xvi—Cu1—Cu2^xix	44.09 (18)
P1—S1—Cu2^viii	104.30 (6)	Cu2^xvi—Cu1—Cu2ⁱⁱⁱ	142.0 (2)
P1—S1—Cu2^xviii	104.30 (6)	Cu2^xvi—Cu1—Cu2^ix	142.0 (2)
Cu1—S1—Cu1^xv	114.01 (3)	Cu2^xvi—Cu1—Cu2^xxv	44.09 (18)
Cu1—S1—Cu1^viii	114.01 (3)	Cu2ⁱⁱⁱ—Cu1—Cu2	44.09 (18)
Cu1—S1—Cu2^xv	135.36 (7)	Cu2ⁱⁱⁱ—Cu1—Cu2^xix	116.37 (11)
Cu1—S1—Cu2^xvii	90.72 (6)	Cu2ⁱⁱⁱ—Cu1—Cu2^xvi	142.0 (2)
Cu1—S1—Cu2^viii	90.72 (6)	Cu2ⁱⁱⁱ—Cu1—Cu2^ix	45.91 (8)
Cu1—S1—Cu2^xviii	135.36 (7)	Cu2ⁱⁱⁱ—Cu1—Cu2^xxv	98.04 (9)
Cu1^xv—S1—Cu1	114.01 (3)	Cu2^ix—Cu1—Cu2	44.09 (18)
Cu1^xv—S1—Cu1^viii	114.01 (3)	Cu2^ix—Cu1—Cu2^xix	98.04 (9)
Cu1^xv—S1—Cu2	135.36 (7)	Cu2^ix—Cu1—Cu2^xvi	142.0 (2)
Cu1^xv—S1—Cu2^xvi	90.72 (6)	Cu2^ix—Cu1—Cu2ⁱⁱⁱ	45.91 (8)
Cu1^xv—S1—Cu2^viii	135.36 (7)	Cu2^ix—Cu1—Cu2^xxv	116.37 (11)
Cu1^xv—S1—Cu2^xviii	90.72 (6)	Cu2^xxv—Cu1—Cu2	142.0 (2)
Cu1^viii—S1—Cu1	114.01 (3)	Cu2^xxv—Cu1—Cu2^xix	45.91 (8)
Cu1^viii—S1—Cu1^xv	114.01 (3)	Cu2^xxv—Cu1—Cu2^xvi	44.09 (18)
Cu1^viii—S1—Cu2	90.72 (6)	Cu2^xxv—Cu1—Cu2ⁱⁱⁱ	98.04 (9)
Cu1^viii—S1—Cu2^xvi	135.36 (7)	Cu2^xxv—Cu1—Cu2^ix	116.37 (11)
Cu1^viii—S1—Cu2^xv	90.72 (6)	Br1—Cu2—S1	111.93 (10)
Cu1^viii—S1—Cu2^xvii	135.36 (7)	Br1—Cu2—S1^xxvii	111.93 (10)
Cu2—S1—Cu2^xvi	49.26 (8)	Br1—Cu2—Se2	118.49 (11)
Cu2—S1—Cu2^xv	150.03 (9)	Br1—Cu2—Cu1	179.6 (3)
Cu2—S1—Cu2^xvii	114.11 (9)	Br1—Cu2—Cu1ⁱⁱⁱ	82.52 (8)
Cu2—S1—Cu2^viii	66.63 (9)	Br1—Cu2—Cu1^ix	82.52 (8)
Cu2—S1—Cu2^xviii	114.11 (9)	Br1—Cu2—Cu2^xvi	175.78 (16)
Cu2^xvi—S1—Cu2	49.26 (8)	Br1—Cu2—Cu2ⁱⁱⁱ	63.48 (10)
Cu2^xvi—S1—Cu2^xv	114.11 (9)	Br1—Cu2—Cu2^v	56.58 (8)
Cu2^xvi—S1—Cu2^xvii	66.63 (9)	Br1—Cu2—Cu2^viii	56.58 (8)
Cu2^xvi—S1—Cu2^viii	114.11 (9)	Br1—Cu2—Cu2^ix	63.48 (10)
Cu2^xvi—S1—Cu2^xviii	150.03 (9)	S1—Cu2—S1^xxvii	89.94 (9)
Cu2^xv—S1—Cu2	150.03 (9)	S1—Cu2—Se2	110.48 (10)
Cu2^xv—S1—Cu2^xvi	114.11 (9)	S1—Cu2—Cu1	67.80 (16)
Cu2^xv—S1—Cu2^xvii	49.26 (8)	S1—Cu2—Cu1ⁱⁱⁱ	159.16 (12)
Cu2^xv—S1—Cu2^viii	114.11 (9)	S1—Cu2—Cu1^ix	98.61 (9)
Cu2^xv—S1—Cu2^xviii	66.63 (9)	S1—Cu2—Cu2^xvi	65.37 (10)
Cu2^xvii—S1—Cu2	114.11 (9)	S1—Cu2—Cu2ⁱⁱⁱ	165.01 (14)
Cu2^xvii—S1—Cu2^xvi	66.63 (9)	S1—Cu2—Cu2^v	99.06 (11)
Cu2^xvii—S1—Cu2^xv	49.26 (8)	S1—Cu2—Cu2^viii	56.69 (8)
Cu2^xvii—S1—Cu2^viii	150.03 (9)	S1—Cu2—Cu2^ix	105.03 (12)
Cu2^xvii—S1—Cu2^xviii	114.11 (9)	S1^xxvii—Cu2—S1	89.94 (9)
Cu2^viii—S1—Cu2	66.63 (9)	S1^xxvii—Cu2—Se2	110.48 (10)
Cu2^viii—S1—Cu2^xvi	114.11 (9)	S1^xxvii—Cu2—Cu1	67.80 (16)
Cu2^viii—S1—Cu2^xv	114.11 (9)	S1^xxvii—Cu2—Cu1ⁱⁱⁱ	98.61 (9)
Cu2^viii—S1—Cu2^xvii	150.03 (9)	S1^xxvii—Cu2—Cu1^ix	159.16 (12)
Cu2^viii—S1—Cu2^xviii	49.26 (8)	S1^xxvii—Cu2—Cu2^xvi	65.37 (10)
Cu2^xviii—S1—Cu2	114.11 (9)	S1^xxvii—Cu2—Cu2ⁱⁱⁱ	105.03 (12)
Cu2^xviii—S1—Cu2^xvi	150.03 (9)	S1^xxvii—Cu2—Cu2^v	56.69 (8)
Cu2^xviii—S1—Cu2^xv	66.63 (9)	S1^xxvii—Cu2—Cu2^viii	99.06 (11)
Cu2^xviii—S1—Cu2^xvii	114.11 (9)	S1^xxvii—Cu2—Cu2^ix	165.01 (14)
Cu2^xviii—S1—Cu2^viii	49.26 (8)	Se2—Cu2—Cu1	61.92 (19)
Cu1—Se2—Cu1^xix	90	Se2—Cu2—Cu1ⁱⁱⁱ	48.71 (6)
Cu1—Se2—Cu1ⁱⁱⁱ	90	Se2—Cu2—Cu1^ix	48.71 (6)
Cu1—Se2—Cu1^xx	180	Se2—Cu2—Cu2^xvi	65.73 (11)
Cu1—Se2—Cu1^xxi	90	Se2—Cu2—Cu2ⁱⁱⁱ	63.95 (10)
Cu1—Se2—Cu1^ix	90	Se2—Cu2—Cu2^v	148.22 (12)
Cu1—Se2—Cu2^xix	73.11 (6)	Se2—Cu2—Cu2^viii	148.22 (12)
Cu1—Se2—Cu2ⁱⁱⁱ	73.11 (6)	Se2—Cu2—Cu2^ix	63.95 (10)
Cu1—Se2—Cu2^xx	155.73 (6)	Cu1—Cu2—Cu1ⁱⁱⁱ	97.8 (2)
Cu1—Se2—Cu2^xxii	106.89 (6)	Cu1—Cu2—Cu1^ix	97.8 (2)
Cu1—Se2—Cu2^xxiii	106.89 (6)	Cu1—Cu2—Cu2^xvi	3.81 (17)
Cu1—Se2—Cu2^xxiv	155.73 (6)	Cu1—Cu2—Cu2ⁱⁱⁱ	116.9 (2)
Cu1—Se2—Cu2^xxi	106.89 (6)	Cu1—Cu2—Cu2^v	123.1 (2)
Cu1—Se2—Cu2^ix	73.11 (6)	Cu1—Cu2—Cu2^viii	123.1 (2)
Cu1—Se2—Cu2^xxv	73.11 (6)	Cu1—Cu2—Cu2^ix	116.9 (2)
Cu1—Se2—Cu2^xxvi	106.89 (6)	Cu1ⁱⁱⁱ—Cu2—Cu1	97.8 (2)
Cu1^xix—Se2—Cu1	90	Cu1ⁱⁱⁱ—Cu2—Cu1^ix	67.46 (7)
Cu1^xix—Se2—Cu1ⁱⁱⁱ	180	Cu1ⁱⁱⁱ—Cu2—Cu2^xvi	100.97 (13)
Cu1^xix—Se2—Cu1^xx	90	Cu1ⁱⁱⁱ—Cu2—Cu2ⁱⁱⁱ	19.04 (8)
Cu1^xix—Se2—Cu1^xxi	90	Cu1ⁱⁱⁱ—Cu2—Cu2^v	101.52 (11)
Cu1^xix—Se2—Cu1^ix	90	Cu1ⁱⁱⁱ—Cu2—Cu2^viii	139.02 (12)
Cu1^xix—Se2—Cu2	106.89 (6)	Cu1ⁱⁱⁱ—Cu2—Cu2^ix	67.05 (10)
Cu1^xix—Se2—Cu2^xvi	73.11 (6)	Cu1^ix—Cu2—Cu1	97.8 (2)
Cu1^xix—Se2—Cu2ⁱⁱⁱ	155.73 (6)	Cu1^ix—Cu2—Cu1ⁱⁱⁱ	67.46 (7)
Cu1^xix—Se2—Cu2^xx	73.11 (6)	Cu1^ix—Cu2—Cu2^xvi	100.97 (13)
Cu1^xix—Se2—Cu2^xxiii	155.73 (6)	Cu1^ix—Cu2—Cu2ⁱⁱⁱ	67.05 (10)
Cu1^xix—Se2—Cu2^xxiv	106.89 (6)	Cu1^ix—Cu2—Cu2^v	139.02 (12)
Cu1^xix—Se2—Cu2^xxi	106.89 (6)	Cu1^ix—Cu2—Cu2^viii	101.52 (11)
Cu1^xix—Se2—Cu2^ix	106.89 (6)	Cu1^ix—Cu2—Cu2^ix	19.04 (8)
Cu1^xix—Se2—Cu2^xxv	73.11 (6)	Cu2^xvi—Cu2—Cu2ⁱⁱⁱ	120.00 (16)
Cu1^xix—Se2—Cu2^xxvi	73.11 (6)	Cu2^xvi—Cu2—Cu2^v	120.00 (15)
Cu1ⁱⁱⁱ—Se2—Cu1	90	Cu2^xvi—Cu2—Cu2^viii	120.00 (15)
Cu1ⁱⁱⁱ—Se2—Cu1^xix	180	Cu2^xvi—Cu2—Cu2^ix	120.00 (16)
Cu1ⁱⁱⁱ—Se2—Cu1^xx	90	Cu2ⁱⁱⁱ—Cu2—Cu2^xvi	120.00 (16)
Cu1ⁱⁱⁱ—Se2—Cu1^xxi	90	Cu2ⁱⁱⁱ—Cu2—Cu2^v	90
Cu1ⁱⁱⁱ—Se2—Cu1^ix	90	Cu2ⁱⁱⁱ—Cu2—Cu2^viii	120.00 (14)
Cu1ⁱⁱⁱ—Se2—Cu2	73.11 (6)	Cu2ⁱⁱⁱ—Cu2—Cu2^ix	60.00 (12)
Cu1ⁱⁱⁱ—Se2—Cu2^xix	155.73 (6)	Cu2^v—Cu2—Cu2^xvi	120.00 (15)
Cu1ⁱⁱⁱ—Se2—Cu2^xvi	106.89 (6)	Cu2^v—Cu2—Cu2ⁱⁱⁱ	90
Cu1ⁱⁱⁱ—Se2—Cu2^xx	106.89 (6)	Cu2^v—Cu2—Cu2^viii	60.00 (10)
Cu1ⁱⁱⁱ—Se2—Cu2^xxii	155.73 (6)	Cu2^v—Cu2—Cu2^ix	120.00 (14)
Cu1ⁱⁱⁱ—Se2—Cu2^xxiv	73.11 (6)	Cu2^viii—Cu2—Cu2^xvi	120.00 (15)
Cu1ⁱⁱⁱ—Se2—Cu2^xxi	73.11 (6)	Cu2^viii—Cu2—Cu2ⁱⁱⁱ	120.00 (14)
Cu1ⁱⁱⁱ—Se2—Cu2^ix	73.11 (6)	Cu2^viii—Cu2—Cu2^v	60.00 (10)
Cu1ⁱⁱⁱ—Se2—Cu2^xxv	106.89 (6)	Cu2^viii—Cu2—Cu2^ix	90
Cu1ⁱⁱⁱ—Se2—Cu2^xxvi	106.89 (6)	Cu2^ix—Cu2—Cu2^xvi	120.00 (16)
Cu1^xx—Se2—Cu1	180	Cu2^ix—Cu2—Cu2ⁱⁱⁱ	60.00 (12)
Cu1^xx—Se2—Cu1^xix	90	Cu2^ix—Cu2—Cu2^v	120.00 (14)
Cu1^xx—Se2—Cu1ⁱⁱⁱ	90	Cu2^ix—Cu2—Cu2^viii	90

Symmetry codes: (i) y, −x, −z; (ii) x, −y, −z; (iii) z, x, y; (iv) −x, −y, z; (v) −y, −x, z; (vi) −y, x, −z; (vii) −x, y, −z; (viii) −z, y, −x; (ix) y, z, x; (x) z, −y, −x; (xi) −y, −z, x; (xii) y−1/2, −x+1/2, −z; (xiii) z, x+1/2, y−1/2; (xiv) −x, −y+1, z; (xv) z−1/2, x+1/2, y; (xvi) x, −y+1/2, −z+1/2; (xvii) −y, x+1/2, −z+1/2; (xviii) z−1/2, −y+1/2, −x; (xix) y, −x+1/2, −z+1/2; (xx) −x+1/2, −y+1/2, z; (xxi) −z+1/2, y, −x+1/2; (xxii) −y+1/2, −x+1/2, z; (xxiii) −y+1/2, x, −z+1/2; (xxiv) −x+1/2, y, −z+1/2; (xxv) z, −y+1/2, −x+1/2; (xxvi) −y+1/2, −z+1/2, x; (xxvii) y−1/2, −x, −z+1/2.

Experimental details

Crystal data
Chemical formula	Cu₆P(Se_0.7S_0.3)₅Br
M_r	816.8
Crystal system, space group	Cubic, F43m
Temperature (K)	298
a (Å)	9.9821 (11)
V (Å³)	994.64 (19)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	29.58
Crystal size (mm)	0.31 × 0.12 × 0.08

Data collection
Diffractometer	Kuma KM-4 with CCD area-detector diffractometer
Absorption correction	Numerical (X-RED; Stoe & Cie, 1999)
T_min, T_max	0.028, 0.227
No. of measured, independent and observed [I > 3σ(I)] reflections	4723, 275, 259
R_int	0.059
(sin θ/λ)_max (Å⁻¹)	0.819

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.026, 0.042, 1.44
No. of reflections	275
No. of parameters	23
Δρ_max, Δρ_min (e Å⁻³)	0.78, −0.70
Absolute structure	Flack (1983), 121 Friedel pairs
Absolute structure parameter	−0.02 (6)

Computer programs: CrysAlis CCD (Oxford Diffraction, 2007), CrysAlis RED, SHELXS97 (Sheldrick, 2008), (Jana2000; Petricek et al., 2000), Diamond (Brandenburg & Putz, 2005), publCIF (Westrip, 2007).

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Hexacopper(I) phospho­rus(V) bromide penta­(selenide/sulfide), Cu6P(Se0.7S0.3)5Br

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Hexacopper(I) phosphorus(V) bromide penta(selenide/sulfide), Cu₆P(Se_0.7S_0.3)₅Br