Disorder in Ag7GeSe5I, a superionic conductor: temperature-dependent anharmonic structural study

Albert, S.; Pillet, S.; Lecomte, C.; Pradel, A.; Ribes, M.

doi:10.1107/S0108768107059642

Disorder in Ag₇GeSe₅I, a superionic conductor: temperature-dependent anharmonic structural study

S. Albert, S. Pillet, C. Lecomte, A. Pradel and M. Ribes

A temperature-dependent structural investigation of the substituted argyrodite Ag₇GeSe₅I has been carried out on a single crystal from 15 to 475 K, in steps of 50 K, and correlated to its conductivity properties. The argyrodite crystallizes in a cubic cell with the $F\bar 43m$ space group. The crystal structure exhibits high static and dynamic disorder which has been efficiently accounted for using a combination of (i) Gram-Charlier development of the Debye-Waller factors for iodine and silver, and (ii) a split-atom model for Ag⁺ ions. An increased delocalization of the mobile d¹⁰ Ag⁺ cations with temperature has been clearly shown by the inspection of the joint probability-density functions; the corresponding diffusion pathways have been determined.

Keywords: argyrodite; superionic conductor; disorder; anharmonicity; silver-ion distribution.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768107059642/ck5029sup1.cif Contains datablocks global, 15K, 50K, 100K, 150K, 200K, 250K, 325K, 375K, 425K, 475K
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768107059642/ck502915Ksup2.hkl Contains datablock 15K
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768107059642/ck502950Ksup3.hkl Contains datablock 50K
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768107059642/ck5029100Ksup4.hkl Contains datablock 100K
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768107059642/ck5029150Ksup5.hkl Contains datablock 150K
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768107059642/ck5029200Ksup6.hkl Contains datablock 200K
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768107059642/ck5029250Ksup7.hkl Contains datablock 250K
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768107059642/ck5029325Ksup8.hkl Contains datablock 325K
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768107059642/ck5029375Ksup9.hkl Contains datablock 375K
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768107059642/ck5029425Ksup10.hkl Contains datablock 425K
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768107059642/ck5029475Ksup11.hkl Contains datablock 475K
	Portable Document Format (PDF) file https://doi.org/10.1107/S0108768107059642/ck5029sup12.pdf Supplementary material

Experimental top

(type here to add preparation details)

Computing details top

For all compounds, data collection: CrysAlis CCD (Oxford Diffraction, 2004); cell refinement: CrysAlis RED (Oxford Diffraction, 2004); data reduction: SORTAV blessing (1997); program(s) used to refine structure: (Jana2000; Petricek and Dusek, 2000); molecular graphics: ORTEPIII (Farrugia, 1997); software used to prepare material for publication: (Jana2000; Petricek and Dusek, 2000).

Figures top

(15K) top

Crystal data top

Ag₇GeSe₅I	D_x = 6.823 Mg m⁻³
M_r = 1349.4	Mo Kα radiation, λ = 0.71073 Å
Cubic, F43m	Cell parameters from 372 reflections
Hall symbol: F -4;2;3	θ = 5.3–39.2°
a = 10.9558 (5) Å	µ = 28.3 mm⁻¹
V = 1315.02 (10) Å³	T = 15 K
Z = 4	Block, black
F(000) = 2336	0.08 × 0.08 × 0.04 mm

Data collection top

Xcalibur-Saphire2 diffractometer	2823 independent reflections
Radiation source: fine-focus sealed tube	372 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.058
ω scans	θ_max = 39.2°, θ_min = 5.3°
Absorption correction: numerical CrysAlis RED (Oxford Diffraction, 2004)	h = 2→19
T_min = 0.21, T_max = 0.46	k = 0→13
412 measured reflections	l = −9→9

Refinement top

Refinement on F²	41 parameters
R[F² > 2σ(F²)] = 0.060	Weighting scheme based on measured s.u.'s w = 1/σ²(I)
wR(F²) = 0.060	(Δ/σ)_max = 0.021
S = 5.35	Δρ_max = 6.22 e Å⁻³
412 reflections	Δρ_min = −4.05 e Å⁻³

Crystal data top

Ag₇GeSe₅I	Z = 4
M_r = 1349.4	Mo Kα radiation
Cubic, F43m	µ = 28.3 mm⁻¹
a = 10.9558 (5) Å	T = 15 K
V = 1315.02 (10) Å³	0.08 × 0.08 × 0.04 mm

Data collection top

Xcalibur-Saphire2 diffractometer	2823 independent reflections
Absorption correction: numerical CrysAlis RED (Oxford Diffraction, 2004)	372 reflections with I > 2σ(I)
T_min = 0.21, T_max = 0.46	R_int = 0.058
412 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.060	41 parameters
wR(F²) = 0.060	Δρ_max = 6.22 e Å⁻³
S = 5.35	Δρ_min = −4.05 e Å⁻³
412 reflections

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
I	0	0	0	0.0928 (10)
Se1	0.2220 (3)	0.2220 (3)	0.2220 (3)	0.0103 (7)	0.25
Se2	0.62393 (10)	0.62393 (10)	0.62393 (10)	0.00950 (15)
Ge	0.5	0.5	0.5	0.0074 (3)
Ag1	0.2438	0.2438	0.0446	0.0216 (14)	0.264 (4)
Ag2	0.1646 (8)	0.1646 (8)	0.0012 (7)	0.080 (2)	0.319 (4)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
I	0.0928 (18)	0.0928 (18)	0.0928 (18)	0	0	0
Se1	0.0103 (12)	0.0103 (12)	0.0103 (12)	0.0022 (10)	0.0022 (10)	0.0022 (10)
Se2	0.0095 (3)	0.0095 (3)	0.0095 (3)	−0.0017 (3)	−0.0017 (3)	−0.0017 (3)
Ge	0.0074 (5)	0.0074 (5)	0.0074 (5)	0	0	0
Ag1	0.027 (3)	0.027 (3)	0.0111 (12)	0.001 (3)	0	0
Ag2	0.088 (4)	0.088 (4)	0.063 (3)	0.043 (4)	0.028 (2)	0.028 (2)

Bond lengths (Å) top

I—Ag1	3.8085	Se2—Se2^xxxiii	3.9066 (16)
I—Ag1ⁱ	3.9997	Se2—Se2^xxxiv	3.8404 (16)
I—Ag1ⁱⁱ	3.8085	Se2—Se2^xxxv	3.9066 (16)
I—Ag1ⁱⁱⁱ	3.9997	Se2—Ge	2.3517 (11)
I—Ag1^iv	3.8085	Se2—Ag1^xxxvi	2.6892 (11)
I—Ag1^v	3.9997	Se2—Ag1^xxxvii	2.6892 (11)
I—Ag1^vi	3.8085	Se2—Ag1^xxxviii	2.6892 (11)
I—Ag1^vii	3.9997	Se2—Ag1^xxxix	2.6892 (11)
I—Ag1^viii	3.8085	Se2—Ag1^xl	2.6892 (11)
I—Ag1^ix	3.9997	Se2—Ag1^xli	2.6892 (11)
I—Ag1^x	3.8085	Se2—Ag2^xxxvi	2.728 (9)
I—Ag1^xi	3.9997	Se2—Ag2^xxxvii	2.728 (9)
I—Ag1^xii	3.8085	Se2—Ag2^xxxviii	2.728 (9)
I—Ag1^xiii	3.9997	Se2—Ag2^xxxix	2.728 (9)
I—Ag1^xiv	3.8085	Se2—Ag2^xl	2.728 (9)
I—Ag1^xv	3.9997	Se2—Ag2^xli	2.728 (9)
I—Ag1^xvi	3.8085	Ge—Ag1^xlii	3.9053
I—Ag1^xvii	3.9997	Ge—Ag1^xliii	3.9053
I—Ag1^xviii	3.8085	Ge—Ag1^xxiv	3.9053
I—Ag1^xix	3.9997	Ge—Ag1^xxxvi	3.9053
I—Ag1^xx	3.8085	Ge—Ag1^xliv	3.9053
I—Ag1^xxi	3.9997	Ge—Ag1^xlv	3.9053
I—Ag1^xxii	3.8085	Ge—Ag1^xlvi	3.9053
I—Ag1^xxiii	3.9997	Ge—Ag1^xlvii	3.9053
I—Ag2	2.551 (9)	Ge—Ag1^xxvi	3.9053
I—Ag2ⁱⁱ	2.551 (9)	Ge—Ag1^xxxvii	3.9053
I—Ag2^iv	2.551 (9)	Ge—Ag1^xxxviii	3.9053
I—Ag2^vi	2.551 (9)	Ge—Ag1^xxv	3.9053
I—Ag2^viii	2.551 (9)	Ge—Ag1^xxxix	3.9053
I—Ag2^x	2.551 (9)	Ge—Ag1^xxvii	3.9053
I—Ag2^xii	2.551 (9)	Ge—Ag1^xlviii	3.9053
I—Ag2^xiv	2.551 (9)	Ge—Ag1^xlix	3.9053
I—Ag2^xvi	2.551 (9)	Ge—Ag1^l	3.9053
I—Ag2^xviii	2.551 (9)	Ge—Ag1^li	3.9053
I—Ag2^xx	2.551 (9)	Ge—Ag1^xl	3.9053
I—Ag2^xxii	2.551 (9)	Ge—Ag1^xxviii	3.9053
Se1—Se1^xxiv	0.868 (4)	Ge—Ag1^xxix	3.9053
Se1—Se1^vii	0.868 (4)	Ge—Ag1^xli	3.9053
Se1—Se1^xxv	0.868 (4)	Ge—Ag1^lii	3.9053
Se1—Ag1	1.973 (3)	Ge—Ag1^liii	3.9053
Se1—Ag1^xxiv	2.596 (3)	Ag1—Ag1^iv	3.0867
Se1—Ag1^iv	1.973 (3)	Ag1—Ag1^vii	0.1928
Se1—Ag1^vii	2.015 (3)	Ag1—Ag1^xxvi	3.2795
Se1—Ag1^xxvi	2.596 (3)	Ag1—Ag1^xxvii	3.1875
Se1—Ag1^xxv	2.596 (3)	Ag1—Ag1^xv	3.1875
Se1—Ag1^xxvii	2.596 (3)	Ag1—Ag1^xvii	3.1875
Se1—Ag1^xv	2.015 (3)	Ag1—Ag1^xxviii	3.1875
Se1—Ag1^xvii	2.015 (3)	Ag1—Ag1^xxix	3.2795
Se1—Ag1^xxviii	2.596 (3)	Ag1—Ag1^xxii	3.0867
Se1—Ag1^xxix	2.596 (3)	Ag1—Ag2	1.315 (9)
Se1—Ag1^xxii	1.973 (3)	Ag1—Ag2^iv	3.089 (8)
Se1—Ag2	2.577 (9)	Ag1—Ag2^vii	1.496 (9)
Se1—Ag2^xxiv	3.337 (9)	Ag1—Ag2^viii	3.634 (8)
Se1—Ag2^iv	2.577 (9)	Ag1—Ag2^xxvii	3.247 (8)
Se1—Ag2^vii	2.989 (9)	Ag1—Ag2^liv	3.770 (8)
Se1—Ag2^xxvi	3.337 (9)	Ag1—Ag2^lv	3.770 (8)
Se1—Ag2^xxv	3.337 (9)	Ag1—Ag2^xxviii	3.247 (8)
Se1—Ag2^xxvii	3.337 (9)	Ag1—Ag2^xx	3.634 (8)
Se1—Ag2^xv	2.989 (9)	Ag1—Ag2^xxii	3.089 (8)
Se1—Ag2^xvii	2.989 (9)	Ag2—Ag2ⁱⁱ	3.608 (13)
Se1—Ag2^xxviii	3.337 (9)	Ag2—Ag2^iv	2.532 (12)
Se1—Ag2^xxix	3.337 (9)	Ag2—Ag2^vii	2.645 (13)
Se1—Ag2^xxii	2.577 (9)	Ag2—Ag2^viii	2.570 (12)
Se2—Se2^xxx	3.8404 (16)	Ag2—Ag2^x	3.608 (13)
Se2—Se2^xxxi	3.9066 (16)	Ag2—Ag2^xx	2.570 (12)
Se2—Se2^xxxii	3.8404 (16)	Ag2—Ag2^xxii	2.532 (12)

Symmetry codes: (i) x−1/2, y−1/2, z; (ii) y, −x, −z; (iii) y−1/2, −x+1/2, −z; (iv) z, x, y; (v) z, x−1/2, y−1/2; (vi) −x, −y, z; (vii) −x+1/2, −y+1/2, z; (viii) x, −z, −y; (ix) x−1/2, −z, −y+1/2; (x) −y, x, −z; (xi) −y+1/2, x−1/2, −z; (xii) −z, −x, y; (xiii) −z, −x+1/2, y−1/2; (xiv) −x, z, −y; (xv) −x+1/2, z, −y+1/2; (xvi) z, −x, −y; (xvii) z, −x+1/2, −y+1/2; (xviii) −x, −z, y; (xix) −x+1/2, −z, y−1/2; (xx) −z, x, −y; (xxi) −z, x−1/2, −y+1/2; (xxii) x, z, y; (xxiii) x−1/2, z, y−1/2; (xxiv) y, −x+1/2, −z+1/2; (xxv) −y+1/2, x, −z+1/2; (xxvi) x, −z+1/2, −y+1/2; (xxvii) −z+1/2, −x+1/2, y; (xxviii) −x+1/2, −z+1/2, y; (xxix) −z+1/2, x, −y+1/2; (xxx) y, −x+1, −z+1; (xxxi) y, −x+3/2, −z+3/2; (xxxii) −x+1, −y+1, z; (xxxiii) −x+3/2, −y+3/2, z; (xxxiv) −y+1, x, −z+1; (xxxv) −y+3/2, x, −z+3/2; (xxxvi) y+1/2, −x+1, −z+1/2; (xxxvii) x+1/2, −z+1/2, −y+1; (xxxviii) −y+1, x+1/2, −z+1/2; (xxxix) −z+1/2, −x+1, y+1/2; (xl) −x+1, −z+1/2, y+1/2; (xli) −z+1/2, x+1/2, −y+1; (xlii) x, y+1/2, z+1/2; (xliii) x+1/2, y, z+1/2; (xliv) z+1/2, x, y+1/2; (xlv) z+1/2, x+1/2, y; (xlvi) −x+1, −y+1/2, z+1/2; (xlvii) −x+1/2, −y+1, z+1/2; (xlviii) −x+1, z+1/2, −y+1/2; (xlix) −x+1/2, z+1/2, −y+1; (l) z+1/2, −x+1, −y+1/2; (li) z+1/2, −x+1/2, −y+1; (lii) x, z+1/2, y+1/2; (liii) x+1/2, z+1/2, y; (liv) −x+1/2, z+1/2, −y; (lv) z+1/2, −x+1/2, −y.

(50K) top

Crystal data top

Ag₇GeSe₅I	D_x = 6.815 Mg m⁻³
M_r = 1349.4	Mo Kα radiation, λ = 0.71069 Å
Cubic, F43m	Cell parameters from 259 reflections
Hall symbol: F -4;2;3	θ = 5.3–32.3°
a = 10.9600 (7) Å	µ = 28.3 mm⁻¹
V = 1316.5 (15) Å³	T = 50 K
Z = 4	Block, black
F(000) = 2336	0.08 × 0.08 × 0.04 mm

Data collection top

Xcalibur-Saphire2 diffractometer	1222 independent reflections
Radiation source: fine-focus sealed tube	259 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.040
ω scans	θ_max = 32.3°, θ_min = 5.3°
Absorption correction: numerical CrysAlis RED (Oxford Diffraction, 2004)	h = 2→16
T_min = 0.21, T_max = 0.46	k = 0→11
266 measured reflections	l = −9→9

Refinement top

Refinement on F²	36 parameters
R[F² > 2σ(F²)] = 0.047	Weighting scheme based on measured s.u.'s w = 1/σ²(I)
wR(F²) = 0.033	(Δ/σ)_max = 0.013
S = 4.78	Δρ_max = 5.61 e Å⁻³
266 reflections	Δρ_min = −2.73 e Å⁻³

Crystal data top

Ag₇GeSe₅I	Z = 4
M_r = 1349.4	Mo Kα radiation
Cubic, F43m	µ = 28.3 mm⁻¹
a = 10.9600 (7) Å	T = 50 K
V = 1316.5 (15) Å³	0.08 × 0.08 × 0.04 mm

Data collection top

Xcalibur-Saphire2 diffractometer	1222 independent reflections
Absorption correction: numerical CrysAlis RED (Oxford Diffraction, 2004)	259 reflections with I > 2σ(I)
T_min = 0.21, T_max = 0.46	R_int = 0.040
266 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.047	36 parameters
wR(F²) = 0.033	Δρ_max = 5.61 e Å⁻³
S = 4.78	Δρ_min = −2.73 e Å⁻³
266 reflections

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ag1	0.25	0.25	0.04296 (18)	0.0246 (6)	0.543 (6)
Ag2	0.1669 (6)	0.1669 (6)	0.0000 (8)	0.066 (2)	0.312 (3)
Ge	0.5	0.5	0.5	0.0058 (3)
Se1	0.2237 (3)	0.2237 (3)	0.2237 (3)	0.0149 (8)	0.25
Se2	0.62409 (13)	0.62409 (13)	0.62409 (13)	0.00996 (18)
I	0	0	0	0.0959 (12)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ag1	0.0287 (11)	0.0287 (11)	0.0165 (10)	0.0076 (15)	0	0
Ag2	0.061 (4)	0.061 (4)	0.075 (3)	0.019 (3)	0.035 (2)	0.035 (2)
Ge	0.0058 (6)	0.0058 (6)	0.0058 (6)	0	0	0
Se1	0.0149 (14)	0.0149 (14)	0.0149 (14)	−0.0026 (10)	−0.0026 (10)	−0.0026 (10)
Se2	0.0100 (3)	0.0100 (3)	0.0100 (3)	−0.0021 (4)	−0.0021 (4)	−0.0021 (4)
I	0.096 (2)	0.096 (2)	0.096 (2)	0	0	0

Bond lengths (Å) top

Ag1—Ag1ⁱ	3.209 (2)	Ag2—Ag2^v	2.577 (9)
Ag1—Ag1ⁱⁱ	3.209 (2)	Ag2—Ag2^vi	2.586 (10)
Ag1—Ag1ⁱⁱⁱ	3.209 (2)	Ag2—Ag2^xx	3.658 (9)
Ag1—Ag1^iv	3.209 (2)	Ag2—Ag2^x	2.586 (10)
Ag1—Ag2	1.372 (6)	Ag2—Ag2^xi	2.587 (10)
Ag1—Ag2ⁱ	3.191 (8)	Ag2—Se1	2.605 (9)
Ag1—Ag2^v	1.372 (6)	Ag2—Se1^xiv	3.317 (9)
Ag1—Ag2^vi	3.691 (8)	Ag2—Se1^v	2.982 (9)
Ag1—Ag2ⁱⁱⁱ	3.191 (8)	Ag2—Se1^xv	3.317 (9)
Ag1—Ag2^vii	3.691 (8)	Ag2—Se2^xvi	2.705 (7)
Ag1—Ag2^viii	3.691 (8)	Ag2—Se2^xvii	2.705 (7)
Ag1—Ag2^ix	3.191 (8)	Ag2—I	2.586 (6)
Ag1—Ag2^x	3.691 (8)	Ge—Se2	2.3556 (14)
Ag1—Ag2^xi	3.191 (8)	Ge—Se2^xxi	2.3556 (14)
Ag1—Ge^xii	3.9034 (2)	Ge—Se2^xxii	2.3556 (14)
Ag1—Ge^xiii	3.9034 (2)	Ge—Se2^xxiii	2.3556 (14)
Ag1—Se1	2.022 (4)	Se1—Se1^xiv	0.817 (5)
Ag1—Se1^xiv	2.590 (4)	Se1—Se1^v	0.817 (5)
Ag1—Se1^v	2.022 (4)	Se1—Se1^xv	0.817 (5)
Ag1—Se1^xv	2.590 (4)	Se2—Se2^xxi	3.847 (2)
Ag1—Se2^xvi	2.676 (2)	Se2—Se2^xxiv	3.903 (2)
Ag1—Se2^xvii	2.676 (2)	Se2—Se2^xxii	3.847 (2)
Ag1—I	3.9034 (2)	Se2—Se2^xxv	3.903 (2)
Ag1—I^xviii	3.9034 (2)	Se2—Se2^xxiii	3.847 (2)
Ag2—Ag2^xix	3.658 (9)	Se2—Se2^xxvi	3.903 (2)
Ag2—Ag2ⁱ	2.587 (10)

Symmetry codes: (i) z, x, y; (ii) x, −z+1/2, −y+1/2; (iii) −z+1/2, −x+1/2, y; (iv) −x+1/2, z, −y+1/2; (v) −x+1/2, −y+1/2, z; (vi) x, −z, −y; (vii) −x+1/2, z+1/2, −y; (viii) z+1/2, −x+1/2, −y; (ix) −x+1/2, −z+1/2, y; (x) −z, x, −y; (xi) x, z, y; (xii) x, y−1/2, z−1/2; (xiii) x−1/2, y, z−1/2; (xiv) y, −x+1/2, −z+1/2; (xv) −y+1/2, x, −z+1/2; (xvi) y−1/2, −x+1, −z+1/2; (xvii) −y+1, x−1/2, −z+1/2; (xviii) x+1/2, y+1/2, z; (xix) y, −x, −z; (xx) −y, x, −z; (xxi) y, −x+1, −z+1; (xxii) −x+1, −y+1, z; (xxiii) −y+1, x, −z+1; (xxiv) y, −x+3/2, −z+3/2; (xxv) −x+3/2, −y+3/2, z; (xxvi) −y+3/2, x, −z+3/2.

(100K) top

Crystal data top

Ag₇GeSe₅I	D_x = 6.799 Mg m⁻³
M_r = 1349.4	Mo Kα radiation, λ = 0.71073 Å
Cubic, F43m	Cell parameters from 325 reflections
Hall symbol: F -4 2 3	θ = 3.2–35.4°
a = 10.9683 (10) Å	µ = 28.3 mm⁻¹
V = 1319.5 (2) Å³	T = 100 K
Z = 4	Block, black
F(000) = 2336	0.08 × 0.08 × 0.04 mm

Data collection top

Xcalibur-Saphire2 diffractometer	4588 independent reflections
Radiation source: fine-focus sealed tube	325 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.071
ω scans	θ_max = 35.4°, θ_min = 3.2°
Absorption correction: numerical CrysAlis RED (Oxford Diffraction, 2004)	h = 1→17
T_min = 0.21, T_max = 0.46	k = 0→12
332 measured reflections	l = −9→10

Refinement top

Refinement on F²	36 parameters
R[F² > 2σ(F²)] = 0.055	Weighting scheme based on measured s.u.'s w = 1/σ²(I)
wR(F²) = 0.052	(Δ/σ)_max = 0.024
S = 5.72	Δρ_max = 4.34 e Å⁻³
332 reflections	Δρ_min = −2.69 e Å⁻³

Crystal data top

Ag₇GeSe₅I	Z = 4
M_r = 1349.4	Mo Kα radiation
Cubic, F43m	µ = 28.3 mm⁻¹
a = 10.9683 (10) Å	T = 100 K
V = 1319.5 (2) Å³	0.08 × 0.08 × 0.04 mm

Data collection top

Xcalibur-Saphire2 diffractometer	4588 independent reflections
Absorption correction: numerical CrysAlis RED (Oxford Diffraction, 2004)	325 reflections with I > 2σ(I)
T_min = 0.21, T_max = 0.46	R_int = 0.071
332 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.055	36 parameters
wR(F²) = 0.052	Δρ_max = 4.34 e Å⁻³
S = 5.72	Δρ_min = −2.69 e Å⁻³
332 reflections

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
I	0	0	0	0.0952 (12)
Se1	0.2231 (3)	0.2231 (3)	0.2231 (3)	0.0157 (10)	0.25
Se2	0.62363 (15)	0.62363 (15)	0.62363 (15)	0.01162 (19)
Ge	0.5	0.5	0.5	0.0085 (4)
Ag1	0.2576 (7)	0.2576 (7)	0.0428 (3)	0.0225 (9)*	0.260 (3)
Ag2	0.1675 (7)	0.1675 (7)	0.0008 (7)	0.085 (3)	0.323 (3)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
I	0.095 (2)	0.095 (2)	0.095 (2)	0	0	0
Se1	0.0157 (17)	0.0157 (17)	0.0157 (17)	0.0009 (14)	0.0009 (14)	0.0009 (14)
Se2	0.0116 (3)	0.0116 (3)	0.0116 (3)	−0.0020 (4)	−0.0020 (4)	−0.0020 (4)
Ge	0.0085 (7)	0.0085 (7)	0.0085 (7)	0	0	0
Ag2	0.081 (5)	0.081 (5)	0.092 (4)	0.031 (5)	0.043 (3)	0.043 (3)

Bond lengths (Å) top

I—Ag1ⁱ	3.789 (7)	Se2—Ag1^xxxviii	2.681 (6)
I—Ag1ⁱⁱ	3.789 (7)	Se2—Ag1^xxxix	2.681 (6)
I—Ag1ⁱⁱⁱ	3.789 (7)	Se2—Ag1^xl	2.681 (6)
I—Ag1^iv	3.789 (7)	Se2—Ag1^xli	2.681 (6)
I—Ag1^v	3.789 (7)	Se2—Ag2^xxxvi	2.710 (8)
I—Ag1^vi	3.789 (7)	Se2—Ag2^xxxvii	2.710 (8)
I—Ag1^vii	3.789 (7)	Se2—Ag2^xxxviii	2.710 (8)
I—Ag1^viii	3.789 (7)	Se2—Ag2^xxxix	2.710 (8)
I—Ag1^ix	3.789 (7)	Se2—Ag2^xl	2.710 (8)
I—Ag1^x	3.789 (7)	Se2—Ag2^xli	2.710 (8)
I—Ag1^xi	3.789 (7)	Ge—Ag1^xlii	3.908 (7)
I—Ag1^xii	3.789 (7)	Ge—Ag1^xliii	3.908 (7)
I—Ag2	2.599 (8)	Ge—Ag1^xxiv	3.908 (7)
I—Ag2^xiii	2.599 (8)	Ge—Ag1^xxxvi	3.908 (7)
I—Ag2^xiv	2.599 (8)	Ge—Ag1^xliv	3.908 (7)
I—Ag2^xv	2.599 (8)	Ge—Ag1^xlv	3.908 (7)
I—Ag2^xvi	2.599 (8)	Ge—Ag1^xlvi	3.908 (7)
I—Ag2^xvii	2.599 (8)	Ge—Ag1^xlvii	3.908 (7)
I—Ag2^xviii	2.599 (8)	Ge—Ag1^xxvi	3.908 (7)
I—Ag2^xix	2.599 (8)	Ge—Ag1^xxxvii	3.908 (7)
I—Ag2^xx	2.599 (8)	Ge—Ag1^xxxviii	3.908 (7)
I—Ag2^xxi	2.599 (8)	Ge—Ag1^xxv	3.908 (7)
I—Ag2^xxii	2.599 (8)	Ge—Ag1^xxxix	3.908 (7)
I—Ag2^xxiii	2.599 (8)	Ge—Ag1^xxvii	3.908 (7)
Se1—Se1^xxiv	0.834 (5)	Ge—Ag1^xlviii	3.908 (7)
Se1—Se1^iv	0.834 (5)	Ge—Ag1^xlix	3.908 (7)
Se1—Se1^xxv	0.834 (5)	Ge—Ag1^l	3.908 (7)
Se1—Ag1	2.049 (5)	Ge—Ag1^li	3.908 (7)
Se1—Ag1^xxiv	2.604 (5)	Ge—Ag1^xl	3.908 (7)
Se1—Ag1^xiv	2.049 (5)	Ge—Ag1^xxviii	3.908 (7)
Se1—Ag1^iv	2.000 (5)	Ge—Ag1^xxix	3.908 (7)
Se1—Ag1^xxvi	2.604 (5)	Ge—Ag1^xli	3.908 (7)
Se1—Ag1^xxv	2.604 (5)	Ge—Ag1^lii	3.908 (7)
Se1—Ag1^xxvii	2.604 (5)	Ge—Ag1^liii	3.908 (7)
Se1—Ag1^viii	2.000 (5)	Ag1—Ag1^xiv	3.332 (8)
Se1—Ag1^ix	2.000 (5)	Ag1—Ag1^iv	0.236 (10)
Se1—Ag1^xxviii	2.604 (5)	Ag1—Ag1^xxvi	3.096 (8)
Se1—Ag1^xxix	2.604 (5)	Ag1—Ag1^xxvii	3.221 (8)
Se1—Ag1^xxiii	2.049 (5)	Ag1—Ag1^viii	3.221 (8)
Se1—Ag2	2.586 (9)	Ag1—Ag1^ix	3.221 (8)
Se1—Ag2^xxiv	3.313 (9)	Ag1—Ag1^xxviii	3.221 (8)
Se1—Ag2^xiv	2.586 (9)	Ag1—Ag1^xxix	3.096 (8)
Se1—Ag2^iv	2.970 (9)	Ag1—Ag1^xxiii	3.332 (8)
Se1—Ag2^xxvi	3.313 (9)	Ag1—Ag2	1.471 (10)
Se1—Ag2^xxv	3.313 (9)	Ag1—Ag2^xiv	3.283 (10)
Se1—Ag2^xxvii	3.313 (9)	Ag1—Ag2^iv	1.249 (10)
Se1—Ag2^viii	2.970 (9)	Ag1—Ag2^xvi	3.786 (10)
Se1—Ag2^ix	2.970 (9)	Ag1—Ag2^xxvii	3.093 (10)
Se1—Ag2^xxviii	3.313 (9)	Ag1—Ag2^liv	3.621 (10)
Se1—Ag2^xxix	3.313 (9)	Ag1—Ag2^lv	3.621 (10)
Se1—Ag2^xxiii	2.586 (9)	Ag1—Ag2^xxviii	3.093 (10)
Se2—Se2^xxx	3.835 (2)	Ag1—Ag2^xxii	3.786 (10)
Se2—Se2^xxxi	3.920 (2)	Ag1—Ag2^xxiii	3.283 (10)
Se2—Se2^xxxii	3.835 (2)	Ag2—Ag2^xiii	3.676 (11)
Se2—Se2^xxxiii	3.920 (2)	Ag2—Ag2^xiv	2.586 (11)
Se2—Se2^xxxiv	3.835 (2)	Ag2—Ag2^iv	2.558 (11)
Se2—Se2^xxxv	3.920 (2)	Ag2—Ag2^xvi	2.612 (11)
Se2—Ge	2.3487 (16)	Ag2—Ag2^xvii	3.676 (11)
Se2—Ag1^xxxvi	2.681 (6)	Ag2—Ag2^xxii	2.612 (11)
Se2—Ag1^xxxvii	2.681 (6)	Ag2—Ag2^xxiii	2.586 (11)

Symmetry codes: (i) x−1/2, y−1/2, z; (ii) y−1/2, −x+1/2, −z; (iii) z, x−1/2, y−1/2; (iv) −x+1/2, −y+1/2, z; (v) x−1/2, −z, −y+1/2; (vi) −y+1/2, x−1/2, −z; (vii) −z, −x+1/2, y−1/2; (viii) −x+1/2, z, −y+1/2; (ix) z, −x+1/2, −y+1/2; (x) −x+1/2, −z, y−1/2; (xi) −z, x−1/2, −y+1/2; (xii) x−1/2, z, y−1/2; (xiii) y, −x, −z; (xiv) z, x, y; (xv) −x, −y, z; (xvi) x, −z, −y; (xvii) −y, x, −z; (xviii) −z, −x, y; (xix) −x, z, −y; (xx) z, −x, −y; (xxi) −x, −z, y; (xxii) −z, x, −y; (xxiii) x, z, y; (xxiv) y, −x+1/2, −z+1/2; (xxv) −y+1/2, x, −z+1/2; (xxvi) x, −z+1/2, −y+1/2; (xxvii) −z+1/2, −x+1/2, y; (xxviii) −x+1/2, −z+1/2, y; (xxix) −z+1/2, x, −y+1/2; (xxx) y, −x+1, −z+1; (xxxi) y, −x+3/2, −z+3/2; (xxxii) −x+1, −y+1, z; (xxxiii) −x+3/2, −y+3/2, z; (xxxiv) −y+1, x, −z+1; (xxxv) −y+3/2, x, −z+3/2; (xxxvi) y+1/2, −x+1, −z+1/2; (xxxvii) x+1/2, −z+1/2, −y+1; (xxxviii) −y+1, x+1/2, −z+1/2; (xxxix) −z+1/2, −x+1, y+1/2; (xl) −x+1, −z+1/2, y+1/2; (xli) −z+1/2, x+1/2, −y+1; (xlii) x, y+1/2, z+1/2; (xliii) x+1/2, y, z+1/2; (xliv) z+1/2, x, y+1/2; (xlv) z+1/2, x+1/2, y; (xlvi) −x+1, −y+1/2, z+1/2; (xlvii) −x+1/2, −y+1, z+1/2; (xlviii) −x+1, z+1/2, −y+1/2; (xlix) −x+1/2, z+1/2, −y+1; (l) z+1/2, −x+1, −y+1/2; (li) z+1/2, −x+1/2, −y+1; (lii) x, z+1/2, y+1/2; (liii) x+1/2, z+1/2, y; (liv) −x+1/2, z+1/2, −y; (lv) z+1/2, −x+1/2, −y.

(150K) top

Crystal data top

Ag₇GeSe₅I	D_x = 6.757 Mg m⁻³
M_r = 1349.4	Mo Kα radiation, λ = 0.71073 Å
Cubic, F43m	Cell parameters from 277 reflections
Hall symbol: F -4;2;3	θ = 3.2–32.5°
a = 10.9913 (4) Å	µ = 28.3 mm⁻¹
V = 1327.8 (8) Å³	T = 150 K
Z = 4	Block, black
F(000) = 2336	0.08 × 0.08 × 0.04 mm

Data collection top

Xcalibur-Saphire2 diffractometer	3451 independent reflections
Radiation source: fine-focus sealed tube	277 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.056
ω scans	θ_max = 32.5°, θ_min = 3.2°
Absorption correction: numerical CrysAlis RED (Oxford Diffraction, 2004)	h = 1→16
T_min = 0.21, T_max = 0.46	k = 0→11
284 measured reflections	l = −9→9

Refinement top

Refinement on F²	39 parameters
R[F² > 2σ(F²)] = 0.047	Weighting scheme based on measured s.u.'s w = 1/σ²(I)
wR(F²) = 0.035	(Δ/σ)_max = 0.007
S = 5.20	Δρ_max = 2.58 e Å⁻³
284 reflections	Δρ_min = −1.93 e Å⁻³

Crystal data top

Ag₇GeSe₅I	Z = 4
M_r = 1349.4	Mo Kα radiation
Cubic, F43m	µ = 28.3 mm⁻¹
a = 10.9913 (4) Å	T = 150 K
V = 1327.8 (8) Å³	0.08 × 0.08 × 0.04 mm

Data collection top

Xcalibur-Saphire2 diffractometer	3451 independent reflections
Absorption correction: numerical CrysAlis RED (Oxford Diffraction, 2004)	277 reflections with I > 2σ(I)
T_min = 0.21, T_max = 0.46	R_int = 0.056
284 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.047	39 parameters
wR(F²) = 0.035	Δρ_max = 2.58 e Å⁻³
S = 5.20	Δρ_min = −1.93 e Å⁻³
284 reflections

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
I	0	0	0	0.1046 (13)
Se1	0.2245 (4)	0.2245 (4)	0.2245 (4)	0.0187 (12)	0.25
Se2	0.62395 (16)	0.62395 (16)	0.62395 (16)	0.0143 (2)
Ge	0.5	0.5	0.5	0.0084 (4)
Ag1	0.2473 (16)	0.2473 (16)	0.0400 (6)	0.0412 (14)	0.562 (11)
Ag2	0.1637 (8)	0.1637 (8)	−0.0004 (9)	0.088 (3)	0.302 (5)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
I	0.105 (2)	0.105 (2)	0.105 (2)	0	0	0
Se1	0.019 (2)	0.019 (2)	0.019 (2)	0.0027 (15)	0.0027 (15)	0.0027 (15)
Se2	0.0143 (3)	0.0143 (3)	0.0143 (3)	−0.0019 (4)	−0.0019 (4)	−0.0019 (4)
Ge	0.0084 (7)	0.0084 (7)	0.0084 (7)	0	0	0
Ag1	0.047 (2)	0.047 (2)	0.030 (3)	0.017 (3)	0.021 (5)	0.021 (5)
Ag2	0.084 (5)	0.084 (5)	0.098 (5)	0.001 (5)	0.036 (3)	0.036 (3)

Bond lengths (Å) top

I—Ag1	3.869 (17)	Se2—Se2^xxxiii	3.919 (2)
I—Ag1ⁱ	3.952 (17)	Se2—Se2^xxxiv	3.853 (2)
I—Ag1ⁱⁱ	3.869 (17)	Se2—Se2^xxxv	3.919 (2)
I—Ag1ⁱⁱⁱ	3.952 (17)	Se2—Ge	2.3597 (17)
I—Ag1^iv	3.869 (17)	Se2—Ag1^xxxvi	2.662 (14)
I—Ag1^v	3.952 (17)	Se2—Ag1^xxxvii	2.662 (14)
I—Ag1^vi	3.869 (17)	Se2—Ag1^xxxviii	2.662 (14)
I—Ag1^vii	3.952 (17)	Se2—Ag1^xxxix	2.662 (14)
I—Ag1^viii	3.869 (17)	Se2—Ag1^xl	2.662 (14)
I—Ag1^ix	3.952 (17)	Se2—Ag1^xli	2.662 (14)
I—Ag1^x	3.869 (17)	Se2—Ag2^xxxvi	2.736 (9)
I—Ag1^xi	3.952 (17)	Se2—Ag2^xxxvii	2.736 (9)
I—Ag1^xii	3.869 (17)	Se2—Ag2^xxxviii	2.736 (9)
I—Ag1^xiii	3.952 (17)	Se2—Ag2^xxxix	2.736 (9)
I—Ag1^xiv	3.869 (17)	Se2—Ag2^xl	2.736 (9)
I—Ag1^xv	3.952 (17)	Se2—Ag2^xli	2.736 (9)
I—Ag1^xvi	3.869 (17)	Ge—Ag1^xlii	3.911 (17)
I—Ag1^xvii	3.952 (17)	Ge—Ag1^xliii	3.911 (17)
I—Ag1^xviii	3.869 (17)	Ge—Ag1^xxiv	3.911 (17)
I—Ag1^xix	3.952 (17)	Ge—Ag1^xxxvi	3.911 (17)
I—Ag1^xx	3.869 (17)	Ge—Ag1^xliv	3.911 (17)
I—Ag1^xxi	3.952 (17)	Ge—Ag1^xlv	3.911 (17)
I—Ag1^xxii	3.869 (17)	Ge—Ag1^xlvi	3.911 (17)
I—Ag1^xxiii	3.952 (17)	Ge—Ag1^xlvii	3.911 (17)
I—Ag2	2.544 (8)	Ge—Ag1^xxvi	3.911 (17)
I—Ag2ⁱⁱ	2.544 (8)	Ge—Ag1^xxxvii	3.911 (17)
I—Ag2^iv	2.544 (8)	Ge—Ag1^xxxviii	3.911 (17)
I—Ag2^vi	2.544 (8)	Ge—Ag1^xxv	3.911 (17)
I—Ag2^viii	2.544 (8)	Ge—Ag1^xxxix	3.911 (17)
I—Ag2^x	2.544 (8)	Ge—Ag1^xxvii	3.911 (17)
I—Ag2^xii	2.544 (8)	Ge—Ag1^xlviii	3.911 (17)
I—Ag2^xiv	2.544 (8)	Ge—Ag1^xlix	3.911 (17)
I—Ag2^xvi	2.544 (8)	Ge—Ag1^l	3.911 (17)
I—Ag2^xviii	2.544 (8)	Ge—Ag1^li	3.911 (17)
I—Ag2^xx	2.544 (8)	Ge—Ag1^xl	3.911 (17)
I—Ag2^xxii	2.544 (8)	Ge—Ag1^xxviii	3.911 (17)
Se1—Se1^xxiv	0.794 (6)	Ge—Ag1^xxix	3.911 (17)
Se1—Se1^vii	0.794 (6)	Ge—Ag1^xli	3.911 (17)
Se1—Se1^xxv	0.794 (6)	Ge—Ag1^lii	3.911 (17)
Se1—Ag1	2.059 (8)	Ge—Ag1^liii	3.911 (17)
Se1—Ag1^xxiv	2.620 (8)	Ag1—Ag1^iv	3.223 (19)
Se1—Ag1^iv	2.059 (8)	Ag1—Ag1^vii	0.08 (2)
Se1—Ag1^vii	2.075 (8)	Ag1—Ag1^xxvi	3.306 (19)
Se1—Ag1^xxvi	2.620 (8)	Ag1—Ag1^xxvii	3.266 (19)
Se1—Ag1^xxv	2.620 (8)	Ag1—Ag1^xv	3.266 (19)
Se1—Ag1^xxvii	2.620 (8)	Ag1—Ag1^xvii	3.266 (19)
Se1—Ag1^xv	2.075 (8)	Ag1—Ag1^xxviii	3.266 (19)
Se1—Ag1^xvii	2.075 (8)	Ag1—Ag1^xxix	3.306 (19)
Se1—Ag1^xxviii	2.620 (8)	Ag1—Ag1^xxii	3.223 (19)
Se1—Ag1^xxix	2.620 (8)	Ag1—Ag2	1.374 (19)
Se1—Ag1^xxii	2.059 (8)	Ag1—Ag2^iv	3.179 (19)
Se1—Ag2	2.646 (11)	Ag1—Ag2^vii	1.453 (19)
Se1—Ag2^xxiv	3.340 (11)	Ag1—Ag2^viii	3.636 (17)
Se1—Ag2^iv	2.646 (11)	Ag1—Ag2^xxvii	3.247 (19)
Se1—Ag2^vii	3.022 (11)	Ag1—Ag2^liv	3.695 (17)
Se1—Ag2^xxvi	3.340 (11)	Ag1—Ag2^lv	3.695 (17)
Se1—Ag2^xxv	3.340 (11)	Ag1—Ag2^xxviii	3.247 (19)
Se1—Ag2^xxvii	3.340 (11)	Ag1—Ag2^xx	3.636 (17)
Se1—Ag2^xv	3.022 (11)	Ag1—Ag2^xxii	3.179 (19)
Se1—Ag2^xvii	3.022 (11)	Ag2—Ag2ⁱⁱ	3.598 (12)
Se1—Ag2^xxviii	3.340 (11)	Ag2—Ag2^iv	2.550 (13)
Se1—Ag2^xxix	3.340 (11)	Ag2—Ag2^vii	2.684 (12)
Se1—Ag2^xxii	2.646 (11)	Ag2—Ag2^viii	2.537 (13)
Se2—Se2^xxx	3.853 (2)	Ag2—Ag2^x	3.598 (12)
Se2—Se2^xxxi	3.919 (2)	Ag2—Ag2^xx	2.537 (13)
Se2—Se2^xxxii	3.853 (2)	Ag2—Ag2^xxii	2.550 (13)

(200K) top

Crystal data top

Ag₇GeSe₅I	D_x = 6.749 Mg m⁻³ D_m = 3.21 Mg m⁻³ D_m measured by 35.83
M_r = 1349.4	Mo Kα radiation, λ = 0.71073 Å
Cubic, F43m	Cell parameters from 327 reflections
Hall symbol: F -4;2;3	θ = 3.2–35.8°
a = 10.9955 (7) Å	µ = 28.3 mm⁻¹
V = 1329.3 (15) Å³	T = 200 K
Z = 4	Block, black
F(000) = 2336	0.08 × 0.08 × 0.04 mm

Data collection top

Xcalibur-Saphire2 diffractometer	4470 independent reflections
Radiation source: fine-focus sealed tube	327 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.062
ω scans	θ_max = 35.8°, θ_min = 3.2°
Absorption correction: numerical CrysAlis RED (Oxford Diffraction, 2004)	h = 1→17
T_min = 0.21, T_max = 0.46	k = 0→12
336 measured reflections	l = −9→10

Refinement top

Refinement on F²	38 parameters
R[F² > 2σ(F²)] = 0.059	Weighting scheme based on measured s.u.'s w = 1/σ²(I)
wR(F²) = 0.050	(Δ/σ)_max = 0.006
S = 4.93	Δρ_max = 7.41 e Å⁻³
336 reflections	Δρ_min = −3.83 e Å⁻³

Crystal data top

Ag₇GeSe₅I	Z = 4
M_r = 1349.4	Mo Kα radiation
Cubic, F43m	µ = 28.3 mm⁻¹
a = 10.9955 (7) Å	T = 200 K
V = 1329.3 (15) Å³	0.08 × 0.08 × 0.04 mm

Data collection top

Xcalibur-Saphire2 diffractometer	4470 independent reflections
Absorption correction: numerical CrysAlis RED (Oxford Diffraction, 2004)	327 reflections with I > 2σ(I)
T_min = 0.21, T_max = 0.46	R_int = 0.062
336 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.059	38 parameters
wR(F²) = 0.050	Δρ_max = 7.41 e Å⁻³
S = 4.93	Δρ_min = −3.83 e Å⁻³
336 reflections

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
I	0	0	0	0.1026 (11)
Se1	0.2260 (4)	0.2260 (4)	0.2260 (4)	0.0226 (13)	0.25
Se2	0.62372 (15)	0.62372 (15)	0.62372 (15)	0.0170 (2)
Ge	0.5	0.5	0.5	0.0122 (4)
Ag1	0.2512	0.2512	0.0398 (4)	0.0426 (12)	0.525 (10)
Ag2	0.1652 (9)	0.1652 (9)	0.0023 (9)	0.107 (3)	0.321 (5)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
I	0.103 (2)	0.103 (2)	0.103 (2)	0	0	0
Se1	0.023 (2)	0.023 (2)	0.023 (2)	0.0030 (16)	0.0030 (16)	0.0030 (16)
Se2	0.0170 (4)	0.0170 (4)	0.0170 (4)	−0.0027 (4)	−0.0027 (4)	−0.0027 (4)
Ge	0.0122 (8)	0.0122 (8)	0.0122 (8)	0	0	0
Ag1	0.050 (2)	0.050 (2)	0.029 (2)	0.013 (3)	0.004 (15)	0.004 (15)
Ag2	0.116 (6)	0.116 (6)	0.090 (4)	0.010 (6)	0.033 (4)	0.033 (4)

Bond lengths (Å) top

I—Ag1	3.9299 (5)	Se2—Se2^xxxiii	3.927 (2)
I—Ag1ⁱ	3.8942 (5)	Se2—Se2^xxxiv	3.848 (2)
I—Ag1ⁱⁱ	3.9299 (5)	Se2—Se2^xxxv	3.927 (2)
I—Ag1ⁱⁱⁱ	3.8942 (5)	Se2—Ge	2.3563 (16)
I—Ag1^iv	3.9299 (5)	Se2—Ag1^xxxvi	2.662 (3)
I—Ag1^v	3.8942 (5)	Se2—Ag1^xxxvii	2.662 (3)
I—Ag1^vi	3.9299 (5)	Se2—Ag1^xxxviii	2.662 (3)
I—Ag1^vii	3.8942 (5)	Se2—Ag1^xxxix	2.662 (3)
I—Ag1^viii	3.9299 (5)	Se2—Ag1^xl	2.662 (3)
I—Ag1^ix	3.8942 (5)	Se2—Ag1^xli	2.662 (3)
I—Ag1^x	3.9299 (5)	Se2—Ag2^xxxvi	2.741 (10)
I—Ag1^xi	3.8942 (5)	Se2—Ag2^xxxvii	2.741 (10)
I—Ag1^xii	3.9299 (5)	Se2—Ag2^xxxviii	2.741 (10)
I—Ag1^xiii	3.8942 (5)	Se2—Ag2^xxxix	2.741 (10)
I—Ag1^xiv	3.9299 (5)	Se2—Ag2^xl	2.741 (10)
I—Ag1^xv	3.8942 (5)	Se2—Ag2^xli	2.741 (10)
I—Ag1^xvi	3.9299 (5)	Ge—Ag1^xlii	3.9121 (5)
I—Ag1^xvii	3.8942 (5)	Ge—Ag1^xliii	3.9121 (5)
I—Ag1^xviii	3.9299 (5)	Ge—Ag1^xxiv	3.9121 (5)
I—Ag1^xix	3.8942 (5)	Ge—Ag1^xxxvi	3.9121 (5)
I—Ag1^xx	3.9299 (5)	Ge—Ag1^xliv	3.9121 (5)
I—Ag1^xxi	3.8942 (5)	Ge—Ag1^xlv	3.9121 (5)
I—Ag1^xxii	3.9299 (5)	Ge—Ag1^xlvi	3.9121 (5)
I—Ag1^xxiii	3.8942 (5)	Ge—Ag1^xlvii	3.9121 (5)
I—Ag2	2.569 (10)	Ge—Ag1^xxvi	3.9121 (5)
I—Ag2ⁱⁱ	2.569 (10)	Ge—Ag1^xxxvii	3.9121 (5)
I—Ag2^iv	2.569 (10)	Ge—Ag1^xxxviii	3.9121 (5)
I—Ag2^vi	2.569 (10)	Ge—Ag1^xxv	3.9121 (5)
I—Ag2^viii	2.569 (10)	Ge—Ag1^xxxix	3.9121 (5)
I—Ag2^x	2.569 (10)	Ge—Ag1^xxvii	3.9121 (5)
I—Ag2^xii	2.569 (10)	Ge—Ag1^xlviii	3.9121 (5)
I—Ag2^xiv	2.569 (10)	Ge—Ag1^xlix	3.9121 (5)
I—Ag2^xvi	2.569 (10)	Ge—Ag1^l	3.9121 (5)
I—Ag2^xviii	2.569 (10)	Ge—Ag1^li	3.9121 (5)
I—Ag2^xx	2.569 (10)	Ge—Ag1^xl	3.9121 (5)
I—Ag2^xxii	2.569 (10)	Ge—Ag1^xxviii	3.9121 (5)
Se1—Se1^xxiv	0.746 (6)	Ge—Ag1^xxix	3.9121 (5)
Se1—Se1^vii	0.746 (6)	Ge—Ag1^xli	3.9121 (5)
Se1—Se1^xxv	0.746 (6)	Ge—Ag1^lii	3.9121 (5)
Se1—Ag1	2.085 (6)	Ge—Ag1^liii	3.9121 (5)
Se1—Ag1^xxiv	2.602 (6)	Ag1—Ag1^iv	3.287 (4)
Se1—Ag1^iv	2.085 (6)	Ag1—Ag1^vii	0.0359
Se1—Ag1^vii	2.078 (6)	Ag1—Ag1^xxvi	3.251 (4)
Se1—Ag1^xxvi	2.602 (6)	Ag1—Ag1^xxvii	3.269 (4)
Se1—Ag1^xxv	2.602 (6)	Ag1—Ag1^xv	3.269 (4)
Se1—Ag1^xxvii	2.602 (6)	Ag1—Ag1^xvii	3.269 (4)
Se1—Ag1^xv	2.078 (6)	Ag1—Ag1^xxviii	3.269 (4)
Se1—Ag1^xvii	2.078 (6)	Ag1—Ag1^xxix	3.251 (4)
Se1—Ag1^xxviii	2.602 (6)	Ag1—Ag1^xxii	3.287 (4)
Se1—Ag1^xxix	2.602 (6)	Ag1—Ag2	1.398 (10)
Se1—Ag1^xxii	2.085 (6)	Ag1—Ag2^iv	3.207 (10)
Se1—Ag2	2.635 (10)	Ag1—Ag2^vii	1.364 (10)
Se1—Ag2^xxiv	3.287 (10)	Ag1—Ag2^viii	3.707 (10)
Se1—Ag2^iv	2.635 (10)	Ag1—Ag2^xxvii	3.178 (10)
Se1—Ag2^vii	2.985 (11)	Ag1—Ag2^liv	3.681 (10)
Se1—Ag2^xxvi	3.287 (10)	Ag1—Ag2^lv	3.681 (10)
Se1—Ag2^xxv	3.287 (10)	Ag1—Ag2^xxviii	3.178 (10)
Se1—Ag2^xxvii	3.287 (10)	Ag1—Ag2^xx	3.707 (10)
Se1—Ag2^xv	2.985 (11)	Ag1—Ag2^xxii	3.207 (10)
Se1—Ag2^xvii	2.985 (11)	Ag2—Ag2ⁱⁱ	3.634 (15)
Se1—Ag2^xxviii	3.287 (10)	Ag2—Ag2^iv	2.534 (14)
Se1—Ag2^xxix	3.287 (10)	Ag2—Ag2^vii	2.636 (15)
Se1—Ag2^xxii	2.635 (10)	Ag2—Ag2^viii	2.605 (14)
Se2—Se2^xxx	3.848 (2)	Ag2—Ag2^x	3.634 (15)
Se2—Se2^xxxi	3.927 (2)	Ag2—Ag2^xx	2.605 (14)
Se2—Se2^xxxii	3.848 (2)	Ag2—Ag2^xxii	2.534 (14)

(250K) top

Crystal data top

Ag₇GeSe₅I	D_x = 6.694 Mg m⁻³ D_m = 3.20 Mg m⁻³ D_m measured by 32.38
M_r = 1349.4	Mo Kα radiation, λ = 0.71073 Å
Cubic, F43m	Cell parameters from 230 reflections
Hall symbol: F -4;2;3	θ = 3.2–32.3°
a = 11.0256 (4) Å	µ = 28.3 mm⁻¹
V = 1340.3 (8) Å³	T = 250 K
Z = 4	Block, black
F(000) = 2336	0.08 × 0.08 × 0.04 mm

Data collection top

Xcalibur-Saphire2 diffractometer	3491 independent reflections
Radiation source: fine-focus sealed tube	230 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.061
ω scans	θ_max = 32.3°, θ_min = 3.2°
Absorption correction: numerical CrysAlis RED (Oxford Diffraction, 2004)	h = 1→16
T_min = 0.21, T_max = 0.46	k = 0→11
284 measured reflections	l = −9→9

Refinement top

Refinement on F²	37 parameters
R[F² > 2σ(F²)] = 0.058	Weighting scheme based on measured s.u.'s w = 1/σ²(I)
wR(F²) = 0.081	(Δ/σ)_max = 0.024
S = 2.92	Δρ_max = 1.40 e Å⁻³
284 reflections	Δρ_min = −1.04 e Å⁻³

Crystal data top

Ag₇GeSe₅I	Z = 4
M_r = 1349.4	Mo Kα radiation
Cubic, F43m	µ = 28.3 mm⁻¹
a = 11.0256 (4) Å	T = 250 K
V = 1340.3 (8) Å³	0.08 × 0.08 × 0.04 mm

Data collection top

Xcalibur-Saphire2 diffractometer	3491 independent reflections
Absorption correction: numerical CrysAlis RED (Oxford Diffraction, 2004)	230 reflections with I > 2σ(I)
T_min = 0.21, T_max = 0.46	R_int = 0.061
284 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.058	37 parameters
wR(F²) = 0.081	Δρ_max = 1.40 e Å⁻³
S = 2.92	Δρ_min = −1.04 e Å⁻³
284 reflections

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
I	0	0	0	0.104 (3)
Se1	0.2280 (10)	0.2280 (10)	0.2280 (10)	0.030 (4)	0.25
Se2	0.6243 (3)	0.6243 (3)	0.6243 (3)	0.0211 (4)
Ge	0.5	0.5	0.5	0.0142 (10)
Ag1	0.2377 (9)	0.2377 (9)	0.0367 (13)	0.027 (4)	0.222 (16)
Ag2	0.166 (2)	0.166 (2)	0.0038 (15)	0.146 (8)	0.361 (16)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
I	0.104 (5)	0.104 (5)	0.104 (5)	0	0	0
Se1	0.030 (7)	0.030 (7)	0.030 (7)	0.003 (4)	0.003 (4)	0.003 (4)
Se2	0.0211 (8)	0.0211 (8)	0.0211 (8)	−0.0032 (10)	−0.0032 (10)	−0.0032 (10)
Ge	0.0142 (18)	0.0142 (18)	0.0142 (18)	0	0	0
Ag1	0.024 (8)	0.024 (8)	0.035 (4)	−0.017 (9)	0.002 (2)	0.002 (2)
Ag2	0.164 (15)	0.164 (15)	0.112 (9)	0.012 (16)	0.039 (10)	0.039 (10)

Bond lengths (Å) top

I—Ag1	3.732 (12)	Se2—Ag1^xxix	2.650 (13)
I—Ag1ⁱ	3.732 (12)	Se2—Ag1^xxx	2.650 (13)
I—Ag1ⁱⁱ	3.732 (12)	Se2—Ag1^xxxi	2.650 (13)
I—Ag1ⁱⁱⁱ	3.732 (12)	Se2—Ag1^xxxii	2.650 (13)
I—Ag1^iv	3.732 (12)	Se2—Ag2^xxvii	2.75 (2)
I—Ag1^v	3.732 (12)	Se2—Ag2^xxviii	2.75 (2)
I—Ag1^vi	3.732 (12)	Se2—Ag2^xxix	2.75 (2)
I—Ag1^vii	3.732 (12)	Se2—Ag2^xxx	2.75 (2)
I—Ag1^viii	3.732 (12)	Se2—Ag2^xxxi	2.75 (2)
I—Ag1^ix	3.732 (12)	Se2—Ag2^xxxii	2.75 (2)
I—Ag1^x	3.732 (12)	Ge—Ag1^xxxiii	3.923 (12)
I—Ag1^xi	3.732 (12)	Ge—Ag1^xxxiv	3.923 (12)
I—Ag2	2.58 (3)	Ge—Ag1^xii	3.923 (12)
I—Ag2ⁱ	2.58 (3)	Ge—Ag1^xxvii	3.923 (12)
I—Ag2ⁱⁱ	2.58 (3)	Ge—Ag1^xxxv	3.923 (12)
I—Ag2ⁱⁱⁱ	2.58 (3)	Ge—Ag1^xxxvi	3.923 (12)
I—Ag2^iv	2.58 (3)	Ge—Ag1^xxxvii	3.923 (12)
I—Ag2^v	2.58 (3)	Ge—Ag1^xxxviii	3.923 (12)
I—Ag2^vi	2.58 (3)	Ge—Ag1^xv	3.923 (12)
I—Ag2^vii	2.58 (3)	Ge—Ag1^xxviii	3.923 (12)
I—Ag2^viii	2.58 (3)	Ge—Ag1^xxix	3.923 (12)
I—Ag2^ix	2.58 (3)	Ge—Ag1^xiv	3.923 (12)
I—Ag2^x	2.58 (3)	Ge—Ag1^xxx	3.923 (12)
I—Ag2^xi	2.58 (3)	Ge—Ag1^xvi	3.923 (12)
Se1—Se1^xii	0.684 (14)	Ge—Ag1^xxxix	3.923 (12)
Se1—Se1^xiii	0.684 (14)	Ge—Ag1^xl	3.923 (12)
Se1—Se1^xiv	0.684 (14)	Ge—Ag1^xli	3.923 (12)
Se1—Ag1	2.117 (17)	Ge—Ag1^xlii	3.923 (12)
Se1—Ag1^xii	2.624 (17)	Ge—Ag1^xxxi	3.923 (12)
Se1—Ag1ⁱⁱ	2.117 (17)	Ge—Ag1^xix	3.923 (12)
Se1—Ag1^xiii	2.177 (17)	Ge—Ag1^xx	3.923 (12)
Se1—Ag1^xv	2.624 (17)	Ge—Ag1^xxxii	3.923 (12)
Se1—Ag1^xiv	2.624 (17)	Ge—Ag1^xliii	3.923 (12)
Se1—Ag1^xvi	2.624 (17)	Ge—Ag1^xliv	3.923 (12)
Se1—Ag1^xvii	2.177 (17)	Ag1—Ag1ⁱⁱ	3.140 (18)
Se1—Ag1^xviii	2.177 (17)	Ag1—Ag1^xiii	0.377 (16)
Se1—Ag1^xix	2.624 (17)	Ag1—Ag1^xv	3.516 (18)
Se1—Ag1^xx	2.624 (17)	Ag1—Ag1^xvi	3.344 (18)
Se1—Ag1^xi	2.117 (17)	Ag1—Ag1^xvii	3.344 (18)
Se1—Ag2	2.66 (2)	Ag1—Ag1^xviii	3.344 (18)
Se1—Ag2^xii	3.26 (2)	Ag1—Ag1^xix	3.344 (18)
Se1—Ag2ⁱⁱ	2.66 (2)	Ag1—Ag1^xx	3.516 (18)
Se1—Ag2^xiii	2.98 (2)	Ag1—Ag1^xi	3.140 (18)
Se1—Ag2^xv	3.26 (2)	Ag1—Ag2	1.19 (3)
Se1—Ag2^xiv	3.26 (2)	Ag1—Ag2ⁱⁱ	3.05 (2)
Se1—Ag2^xvi	3.26 (2)	Ag1—Ag2^xiii	1.55 (3)
Se1—Ag2^xvii	2.98 (2)	Ag1—Ag2^iv	3.56 (2)
Se1—Ag2^xviii	2.98 (2)	Ag1—Ag2^xvi	3.36 (2)
Se1—Ag2^xix	3.26 (2)	Ag1—Ag2^xlv	3.83 (2)
Se1—Ag2^xx	3.26 (2)	Ag1—Ag2^xlvi	3.83 (2)
Se1—Ag2^xi	2.66 (2)	Ag1—Ag2^xix	3.36 (2)
Se2—Se2^xxi	3.876 (5)	Ag1—Ag2^x	3.56 (2)
Se2—Se2^xxii	3.920 (5)	Ag1—Ag2^xi	3.05 (2)
Se2—Se2^xxiii	3.876 (5)	Ag2—Ag2ⁱ	3.65 (4)
Se2—Se2^xxiv	3.920 (5)	Ag2—Ag2ⁱⁱ	2.52 (3)
Se2—Se2^xxv	3.876 (5)	Ag2—Ag2^xiii	2.64 (4)
Se2—Se2^xxvi	3.920 (5)	Ag2—Ag2^iv	2.63 (3)
Se2—Ge	2.374 (4)	Ag2—Ag2^v	3.65 (4)
Se2—Ag1^xxvii	2.650 (13)	Ag2—Ag2^x	2.63 (3)
Se2—Ag1^xxviii	2.650 (13)	Ag2—Ag2^xi	2.52 (3)

Symmetry codes: (i) y, −x, −z; (ii) z, x, y; (iii) −x, −y, z; (iv) x, −z, −y; (v) −y, x, −z; (vi) −z, −x, y; (vii) −x, z, −y; (viii) z, −x, −y; (ix) −x, −z, y; (x) −z, x, −y; (xi) x, z, y; (xii) y, −x+1/2, −z+1/2; (xiii) −x+1/2, −y+1/2, z; (xiv) −y+1/2, x, −z+1/2; (xv) x, −z+1/2, −y+1/2; (xvi) −z+1/2, −x+1/2, y; (xvii) −x+1/2, z, −y+1/2; (xviii) z, −x+1/2, −y+1/2; (xix) −x+1/2, −z+1/2, y; (xx) −z+1/2, x, −y+1/2; (xxi) y, −x+1, −z+1; (xxii) y, −x+3/2, −z+3/2; (xxiii) −x+1, −y+1, z; (xxiv) −x+3/2, −y+3/2, z; (xxv) −y+1, x, −z+1; (xxvi) −y+3/2, x, −z+3/2; (xxvii) y+1/2, −x+1, −z+1/2; (xxviii) x+1/2, −z+1/2, −y+1; (xxix) −y+1, x+1/2, −z+1/2; (xxx) −z+1/2, −x+1, y+1/2; (xxxi) −x+1, −z+1/2, y+1/2; (xxxii) −z+1/2, x+1/2, −y+1; (xxxiii) x, y+1/2, z+1/2; (xxxiv) x+1/2, y, z+1/2; (xxxv) z+1/2, x, y+1/2; (xxxvi) z+1/2, x+1/2, y; (xxxvii) −x+1, −y+1/2, z+1/2; (xxxviii) −x+1/2, −y+1, z+1/2; (xxxix) −x+1, z+1/2, −y+1/2; (xl) −x+1/2, z+1/2, −y+1; (xli) z+1/2, −x+1, −y+1/2; (xlii) z+1/2, −x+1/2, −y+1; (xliii) x, z+1/2, y+1/2; (xliv) x+1/2, z+1/2, y; (xlv) −x+1/2, z+1/2, −y; (xlvi) z+1/2, −x+1/2, −y.

(325K) top

Crystal data top

Ag₇GeSe₅I	D_x = 6.679 Mg m⁻³
M_r = 1349.4	Mo Kα radiation, λ = 0.71073 Å
Cubic, F43m	Cell parameters from 253 reflections
Hall symbol: F -4;2;3	θ = 3.2–31.3°
a = 11.034 (5) Å	µ = 28.3 mm⁻¹
V = 1343.3 (11) Å³	T = 325 K
Z = 4	Block, black
F(000) = 2336	0.08 × 0.08 × 0.04 mm

Data collection top

Xcalibur-Saphire2 diffractometer	3400 independent reflections
Radiation source: fine-focus sealed tube	253 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.038
ω scans	θ_max = 31.3°, θ_min = 3.2°
Absorption correction: numerical CrysAlis RED (Oxford Diffraction, 2004)	h = 1→16
T_min = 0.21, T_max = 0.46	k = 0→11
260 measured reflections	l = −8→9

Refinement top

Refinement on F²	37 parameters
R[F² > 2σ(F²)] = 0.041	Weighting scheme based on measured s.u.'s w = 1/σ²(I)
wR(F²) = 0.045	(Δ/σ)_max = 0.006
S = 6.72	Δρ_max = 2.14 e Å⁻³
260 reflections	Δρ_min = −0.95 e Å⁻³

Crystal data top

Ag₇GeSe₅I	Z = 4
M_r = 1349.4	Mo Kα radiation
Cubic, F43m	µ = 28.3 mm⁻¹
a = 11.034 (5) Å	T = 325 K
V = 1343.3 (11) Å³	0.08 × 0.08 × 0.04 mm

Data collection top

Xcalibur-Saphire2 diffractometer	3400 independent reflections
Absorption correction: numerical CrysAlis RED (Oxford Diffraction, 2004)	253 reflections with I > 2σ(I)
T_min = 0.21, T_max = 0.46	R_int = 0.038
260 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.041	37 parameters
wR(F²) = 0.045	Δρ_max = 2.14 e Å⁻³
S = 6.72	Δρ_min = −0.95 e Å⁻³
260 reflections

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
I	0	0	0	0.1011 (10)
Se1	0.2309 (6)	0.2309 (6)	0.2309 (6)	0.035 (2)	0.25
Se2	0.62293 (17)	0.62293 (17)	0.62293 (17)	0.0269 (2)
Ge	0.5	0.5	0.5	0.0196 (5)
Ag1	0.25	0.25	0.0297 (4)	0.0862 (12)	0.619 (8)
Ag2	0.1652 (8)	0.1652 (8)	0.0032 (13)	0.124 (4)	0.274 (4)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
I	0.1011 (18)	0.1011 (18)	0.1011 (18)	0	0	0
Se1	0.035 (4)	0.035 (4)	0.035 (4)	−0.001 (2)	−0.001 (2)	−0.001 (2)
Se2	0.0269 (4)	0.0269 (4)	0.0269 (4)	−0.0041 (4)	−0.0041 (4)	−0.0041 (4)
Ge	0.0196 (9)	0.0196 (9)	0.0196 (9)	0	0	0
Ag1	0.105 (2)	0.105 (2)	0.0493 (17)	0.056715	0	0
Ag2	0.101 (6)	0.101 (6)	0.169 (7)	−0.009 (5)	0.047 (4)	0.047 (4)

Bond lengths (Å) top

I—Ag1	3.9148 (3)	Se2—Se2^xxviii	3.837 (3)
I—Ag1ⁱ	3.9148 (3)	Se2—Se2^xxix	3.966 (3)
I—Ag1ⁱⁱ	3.9148 (3)	Se2—Se2^xxx	3.837 (3)
I—Ag1ⁱⁱⁱ	3.9148 (3)	Se2—Se2^xxxi	3.966 (3)
I—Ag1^iv	3.9148 (3)	Se2—Ge	2.3495 (18)
I—Ag1^v	3.9148 (3)	Se2—Ag1^xxxii	2.602 (3)
I—Ag1^vi	3.9148 (3)	Se2—Ag1^xxxiii	2.602 (3)
I—Ag1^vii	3.9148 (3)	Se2—Ag1^xxxiv	2.602 (3)
I—Ag1^viii	3.9148 (3)	Se2—Ag2^xxxii	2.761 (10)
I—Ag1^ix	3.9148 (3)	Se2—Ag2^xxxiii	2.761 (10)
I—Ag1^x	3.9148 (3)	Se2—Ag2^xxxv	2.761 (10)
I—Ag1^xi	3.9148 (3)	Se2—Ag2^xxxiv	2.761 (10)
I—Ag2	2.578 (8)	Se2—Ag2^xxxvi	2.761 (10)
I—Ag2ⁱⁱ	2.578 (8)	Se2—Ag2^xxxvii	2.761 (10)
I—Ag2^iv	2.578 (8)	Ge—Ag1^xxxviii	3.9148 (3)
I—Ag2^xii	2.578 (8)	Ge—Ag1^xxxix	3.9148 (3)
I—Ag2^vi	2.578 (8)	Ge—Ag1^xviii	3.9148 (3)
I—Ag2^xiii	2.578 (8)	Ge—Ag1^xxxii	3.9148 (3)
I—Ag2^viii	2.578 (8)	Ge—Ag1^xl	3.9148 (3)
I—Ag2^x	2.578 (8)	Ge—Ag1^xli	3.9148 (3)
I—Ag2^xiv	2.578 (8)	Ge—Ag1^xxi	3.9148 (3)
I—Ag2^xv	2.578 (8)	Ge—Ag1^xxxiii	3.9148 (3)
I—Ag2^xvi	2.578 (8)	Ge—Ag1^xxxiv	3.9148 (3)
I—Ag2^xvii	2.578 (8)	Ge—Ag1^xxii	3.9148 (3)
Se1—Se1^xviii	0.597 (9)	Ge—Ag1^xlii	3.9148 (3)
Se1—Se1^xix	0.597 (9)	Ge—Ag1^xliii	3.9148 (3)
Se1—Se1^xx	0.597 (9)	Ag1—Ag1^iv	3.438 (4)
Se1—Ag1	2.240 (8)	Ag1—Ag1^xxi	3.438 (4)
Se1—Ag1^xviii	2.659 (8)	Ag1—Ag1^xxii	3.438 (4)
Se1—Ag1^iv	2.240 (8)	Ag1—Ag1^xi	3.438 (4)
Se1—Ag1^xxi	2.659 (8)	Ag1—Ag2	1.356 (9)
Se1—Ag1^xxii	2.659 (8)	Ag1—Ag2^iv	3.244 (13)
Se1—Ag1^xi	2.240 (8)	Ag1—Ag2^xix	1.356 (9)
Se1—Ag2	2.713 (15)	Ag1—Ag2^vi	3.648 (12)
Se1—Ag2^xviii	3.233 (15)	Ag1—Ag2^xxii	3.244 (13)
Se1—Ag2^iv	2.713 (15)	Ag1—Ag2^xliv	3.648 (12)
Se1—Ag2^xix	2.990 (14)	Ag1—Ag2^xlv	3.648 (12)
Se1—Ag2^xxi	3.233 (15)	Ag1—Ag2^xxiv	3.244 (13)
Se1—Ag2^xx	3.233 (15)	Ag1—Ag2^xvi	3.648 (12)
Se1—Ag2^xxii	3.233 (15)	Ag1—Ag2^xvii	3.244 (13)
Se1—Ag2^xi	2.990 (14)	Ag2—Ag2ⁱⁱ	3.645 (12)
Se1—Ag2^xxiii	2.990 (14)	Ag2—Ag2^iv	2.527 (17)
Se1—Ag2^xxiv	3.233 (15)	Ag2—Ag2^xix	2.648 (12)
Se1—Ag2^xxv	3.233 (15)	Ag2—Ag2^vi	2.628 (17)
Se1—Ag2^xvii	2.713 (15)	Ag2—Ag2^xiii	3.645 (12)
Se2—Se2^xxvi	3.837 (3)	Ag2—Ag2^xvi	2.628 (17)
Se2—Se2^xxvii	3.966 (3)	Ag2—Ag2^xvii	2.527 (17)

Symmetry codes: (i) x−1/2, y−1/2, z; (ii) y, −x, −z; (iii) y−1/2, −x+1/2, −z; (iv) z, x, y; (v) z, x−1/2, y−1/2; (vi) x, −z, −y; (vii) x−1/2, −z, −y+1/2; (viii) −z, −x, y; (ix) −z, −x+1/2, y−1/2; (x) −x, z, −y; (xi) −x+1/2, z, −y+1/2; (xii) −x, −y, z; (xiii) −y, x, −z; (xiv) z, −x, −y; (xv) −x, −z, y; (xvi) −z, x, −y; (xvii) x, z, y; (xviii) y, −x+1/2, −z+1/2; (xix) −x+1/2, −y+1/2, z; (xx) −y+1/2, x, −z+1/2; (xxi) x, −z+1/2, −y+1/2; (xxii) −z+1/2, −x+1/2, y; (xxiii) z, −x+1/2, −y+1/2; (xxiv) −x+1/2, −z+1/2, y; (xxv) −z+1/2, x, −y+1/2; (xxvi) y, −x+1, −z+1; (xxvii) y, −x+3/2, −z+3/2; (xxviii) −x+1, −y+1, z; (xxix) −x+3/2, −y+3/2, z; (xxx) −y+1, x, −z+1; (xxxi) −y+3/2, x, −z+3/2; (xxxii) y+1/2, −x+1, −z+1/2; (xxxiii) x+1/2, −z+1/2, −y+1; (xxxiv) −z+1/2, −x+1, y+1/2; (xxxv) −y+1, x+1/2, −z+1/2; (xxxvi) −x+1, −z+1/2, y+1/2; (xxxvii) −z+1/2, x+1/2, −y+1; (xxxviii) x, y+1/2, z+1/2; (xxxix) x+1/2, y, z+1/2; (xl) z+1/2, x, y+1/2; (xli) z+1/2, x+1/2, y; (xlii) −x+1, z+1/2, −y+1/2; (xliii) −x+1/2, z+1/2, −y+1; (xliv) −x+1/2, z+1/2, −y; (xlv) z+1/2, −x+1/2, −y.

(375K) top

Crystal data top

Ag₇GeSe₅I	D_x = 6.666 Mg m⁻³
M_r = 1349.4	Mo Kα radiation, λ = 0.71073 Å
Cubic, F43m	Cell parameters from 255 reflections
Hall symbol: F -4;2;3	θ = 3.2–31.2°
a = 11.041 (4) Å	µ = 28.3 mm⁻¹
V = 1345.9 (8) Å³	T = 375 K
Z = 4	Block, black
F(000) = 2336	0.08 × 0.08 × 0.04 mm

Data collection top

Xcalibur-Saphire2 diffractometer	3747 independent reflections
Radiation source: fine-focus sealed tube	255 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.038
ω scans	θ_max = 31.2°, θ_min = 3.2°
Absorption correction: numerical CrysAlis RED (Oxford Diffraction, 2004)	h = 1→16
T_min = 0.21, T_max = 0.46	k = 0→11
264 measured reflections	l = −9→8

Refinement top

Refinement on F²	39 parameters
R[F² > 2σ(F²)] = 0.044	Weighting scheme based on measured s.u.'s w = 1/σ²(I)
wR(F²) = 0.041	(Δ/σ)_max = 0.026
S = 6.90	Δρ_max = 1.57 e Å⁻³
264 reflections	Δρ_min = −3.02 e Å⁻³

Crystal data top

Ag₇GeSe₅I	Z = 4
M_r = 1349.4	Mo Kα radiation
Cubic, F43m	µ = 28.3 mm⁻¹
a = 11.041 (4) Å	T = 375 K
V = 1345.9 (8) Å³	0.08 × 0.08 × 0.04 mm

Data collection top

Xcalibur-Saphire2 diffractometer	3747 independent reflections
Absorption correction: numerical CrysAlis RED (Oxford Diffraction, 2004)	255 reflections with I > 2σ(I)
T_min = 0.21, T_max = 0.46	R_int = 0.038
264 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.044	39 parameters
wR(F²) = 0.041	Δρ_max = 1.57 e Å⁻³
S = 6.90	Δρ_min = −3.02 e Å⁻³
264 reflections

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
I	0	0	0	0.1083 (12)
Se1	0.2540 (19)	0.2540 (19)	0.2540 (19)	0.0831 (19)	0.25
Se2	0.62245 (15)	0.62245 (15)	0.62245 (15)	0.0300 (3)
Ge	0.5	0.5	0.5	0.0210 (5)
Ag1	0.2326	0.2326	0.0272 (5)	0.0855 (14)	0.303 (7)
Ag2	0.1535 (13)	0.1535 (13)	0.01	0.308 (6)	0.280 (7)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
I	0.108 (2)	0.108 (2)	0.108 (2)	0	0	0
Se1	0.083 (3)	0.083 (3)	0.083 (3)	−0.030 (5)	−0.030 (5)	−0.030 (5)
Se2	0.0300 (4)	0.0300 (4)	0.0300 (4)	−0.0042 (4)	−0.0042 (4)	−0.0042 (4)
Ge	0.0210 (9)	0.0210 (9)	0.0210 (9)	0	0	0
Ag1	0.107 (2)	0.107 (2)	0.042 (2)	0.068773	0.0180 (19)	0.0180 (19)
Ag2	0.261 (11)	0.261 (11)	0.402 (8)	−0.075 (14)	0.009 (7)	0.009 (7)

Bond lengths (Å) top

I—Ag1	3.6439 (5)	Se2—Ag1^xxix	2.605 (4)
I—Ag1ⁱ	3.6439 (5)	Se2—Ag1^xxx	2.605 (4)
I—Ag1ⁱⁱ	3.6439 (5)	Se2—Ag1^xxxi	2.605 (4)
I—Ag1ⁱⁱⁱ	3.6439 (5)	Se2—Ag1^xxxii	2.605 (4)
I—Ag1^iv	3.6439 (5)	Se2—Ag2^xxvii	2.890 (13)
I—Ag1^v	3.6439 (5)	Se2—Ag2^xxviii	2.890 (13)
I—Ag1^vi	3.6439 (5)	Se2—Ag2^xxix	2.890 (13)
I—Ag1^vii	3.6439 (5)	Se2—Ag2^xxx	2.890 (13)
I—Ag1^viii	3.6439 (5)	Se2—Ag2^xxxi	2.890 (13)
I—Ag1^ix	3.6439 (5)	Se2—Ag2^xxxii	2.890 (13)
I—Ag1^x	3.6439 (5)	Ge—Ag1^xxxiii	3.9249 (4)
I—Ag1^xi	3.6439 (5)	Ge—Ag1^xxxiv	3.9249 (4)
I—Ag2	2.407 (15)	Ge—Ag1^xii	3.9249 (4)
I—Ag2ⁱ	2.407 (15)	Ge—Ag1^xxvii	3.9249 (4)
I—Ag2ⁱⁱ	2.407 (15)	Ge—Ag1^xxxv	3.9249 (4)
I—Ag2ⁱⁱⁱ	2.407 (15)	Ge—Ag1^xxxvi	3.9249 (4)
I—Ag2^iv	2.407 (15)	Ge—Ag1^xxxvii	3.9249 (4)
I—Ag2^v	2.407 (15)	Ge—Ag1^xxxviii	3.9249 (4)
I—Ag2^vi	2.407 (15)	Ge—Ag1^xv	3.9249 (4)
I—Ag2^vii	2.407 (15)	Ge—Ag1^xxviii	3.9249 (4)
I—Ag2^viii	2.407 (15)	Ge—Ag1^xxix	3.9249 (4)
I—Ag2^ix	2.407 (15)	Ge—Ag1^xiv	3.9249 (4)
I—Ag2^x	2.407 (15)	Ge—Ag1^xxx	3.9249 (4)
I—Ag2^xi	2.407 (15)	Ge—Ag1^xvi	3.9249 (4)
Se1—Se1^xii	0.47 (2)	Ge—Ag1^xxxix	3.9249 (4)
Se1—Se1^xiii	0.47 (2)	Ge—Ag1^xl	3.9249 (4)
Se1—Se1^xiv	0.47 (2)	Ge—Ag1^xli	3.9249 (4)
Se1—Ag1	2.289 (16)	Ge—Ag1^xlii	3.9249 (4)
Se1—Ag1^xii	2.648 (16)	Ge—Ag1^xxxi	3.9249 (4)
Se1—Ag1ⁱⁱ	2.289 (16)	Ge—Ag1^xix	3.9249 (4)
Se1—Ag1^xiii	2.345 (16)	Ge—Ag1^xx	3.9249 (4)
Se1—Ag1^xv	2.648 (16)	Ge—Ag1^xxxii	3.9249 (4)
Se1—Ag1^xiv	2.648 (16)	Ge—Ag1^xliii	3.9249 (4)
Se1—Ag1^xvi	2.648 (16)	Ge—Ag1^xliv	3.9249 (4)
Se1—Ag1^xvii	2.345 (16)	Ag1—Ag1ⁱⁱ	3.201 (5)
Se1—Ag1^xviii	2.345 (16)	Ag1—Ag1^xiii	0.5448
Se1—Ag1^xix	2.648 (16)	Ag1—Ag1^xv	3.746 (5)
Se1—Ag1^xx	2.648 (16)	Ag1—Ag1^xvi	3.505 (5)
Se1—Ag1^xi	2.289 (16)	Ag1—Ag1^xvii	3.505 (5)
Se1—Ag2	2.786 (17)	Ag1—Ag1^xviii	3.505 (5)
Se1—Ag2^xii	3.200 (17)	Ag1—Ag1^xix	3.505 (5)
Se1—Ag2ⁱⁱ	2.786 (17)	Ag1—Ag1^xx	3.746 (5)
Se1—Ag2^xiii	3.030 (18)	Ag1—Ag1^xi	3.201 (5)
Se1—Ag2^xv	3.200 (17)	Ag1—Ag2	1.242 (15)
Se1—Ag2^xiv	3.200 (17)	Ag1—Ag2ⁱⁱ	2.957 (9)
Se1—Ag2^xvi	3.200 (17)	Ag1—Ag2^xiii	1.782 (15)
Se1—Ag2^xvii	3.030 (18)	Ag1—Ag2^iv	3.455 (10)
Se1—Ag2^xviii	3.030 (18)	Ag1—Ag2^xvi	3.406 (9)
Se1—Ag2^xix	3.200 (17)	Ag1—Ag2^xlv	3.869 (10)
Se1—Ag2^xx	3.200 (17)	Ag1—Ag2^xlvi	3.869 (10)
Se1—Ag2^xi	2.786 (17)	Ag1—Ag2^xix	3.406 (9)
Se2—Se2^xxi	3.823 (2)	Ag1—Ag2^x	3.455 (10)
Se2—Se2^xxii	3.985 (2)	Ag1—Ag2^xi	2.957 (9)
Se2—Se2^xxiii	3.823 (2)	Ag2—Ag2ⁱ	3.41 (2)
Se2—Se2^xxiv	3.985 (2)	Ag2—Ag2ⁱⁱ	2.249 (15)
Se2—Se2^xxv	3.823 (2)	Ag2—Ag2^xiii	3.00 (2)
Se2—Se2^xxvi	3.985 (2)	Ag2—Ag2^iv	2.560 (15)
Se2—Ge	2.3409 (16)	Ag2—Ag2^v	3.41 (2)
Se2—Ag1^xxvii	2.605 (4)	Ag2—Ag2^x	2.560 (15)
Se2—Ag1^xxviii	2.605 (4)	Ag2—Ag2^xi	2.249 (15)

(425K) top

Crystal data top

Ag₇GeSe₅I	D_x = 6.646 Mg m⁻³
M_r = 1349.4	Mo Kα radiation, λ = 0.71073 Å
Cubic, F43m	Cell parameters from 255 reflections
Hall symbol: F -4;2;3	θ = 3.2–31.5°
a = 11.052 (10) Å	µ = 28.3 mm⁻¹
V = 1349.9 (5) Å³	T = 425 K
Z = 4	Block, black
F(000) = 2336	0.08 × 0.08 × 0.04 mm

Data collection top

Xcalibur-Saphire2 diffractometer	4319 independent reflections
Radiation source: fine-focus sealed tube	255 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.039
ω scans	θ_max = 31.5°, θ_min = 3.2°
Absorption correction: numerical CrysAlis RED (Oxford Diffraction, 2004)	h = 1→16
T_min = 0.21, T_max = 0.46	k = 0→11
266 measured reflections	l = −9→9

Refinement top

Refinement on F²	39 parameters
R[F² > 2σ(F²)] = 0.039	Weighting scheme based on measured s.u.'s w = 1/σ²(I)
wR(F²) = 0.032	(Δ/σ)_max = 0.030
S = 5.25	Δρ_max = 1.48 e Å⁻³
266 reflections	Δρ_min = −0.98 e Å⁻³

Crystal data top

Ag₇GeSe₅I	Z = 4
M_r = 1349.4	Mo Kα radiation
Cubic, F43m	µ = 28.3 mm⁻¹
a = 11.052 (10) Å	T = 425 K
V = 1349.9 (5) Å³	0.08 × 0.08 × 0.04 mm

Data collection top

Xcalibur-Saphire2 diffractometer	4319 independent reflections
Absorption correction: numerical CrysAlis RED (Oxford Diffraction, 2004)	255 reflections with I > 2σ(I)
T_min = 0.21, T_max = 0.46	R_int = 0.039
266 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.039	39 parameters
wR(F²) = 0.032	Δρ_max = 1.48 e Å⁻³
S = 5.25	Δρ_min = −0.98 e Å⁻³
266 reflections

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
I	0	0	0	0.1071 (9)
Se1	0.2367	0.2367	0.2367	0.0539 (10)	0.25
Se2	0.62237 (12)	0.62237 (12)	0.62237 (12)	0.0342 (2)
Ge	0.5	0.5	0.5	0.0255 (4)
Ag1	0.2431	0.2431	0.0259 (4)	0.1521 (14)	0.328 (6)
Ag2	0.1538 (12)	0.1538 (12)	0.0151 (13)	0.279 (6)	0.255 (6)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
I	0.1071 (15)	0.1071 (15)	0.1071 (15)	0	0	0
Se1	0.0539 (17)	0.0539 (17)	0.0539 (17)	−0.002 (3)	−0.002 (3)	−0.002 (3)
Se2	0.0342 (3)	0.0342 (3)	0.0342 (3)	−0.0067 (4)	−0.0067 (4)	−0.0067 (4)
Ge	0.0255 (7)	0.0255 (7)	0.0255 (7)	0	0	0
Ag1	0.205 (2)	0.205 (2)	0.047 (2)	0.156919	−0.005 (2)	−0.005 (2)
Ag2	0.224 (7)	0.224 (7)	0.389 (16)	−0.034 (11)	−0.010 (6)	−0.010 (6)

Bond lengths (Å) top

I—Ag1	3.8103 (3)	Se2—Ag1^xxix	2.584 (3)
I—Ag1ⁱ	3.8103 (3)	Se2—Ag1^xxx	2.584 (3)
I—Ag1ⁱⁱ	3.8103 (3)	Se2—Ag1^xxxi	2.584 (3)
I—Ag1ⁱⁱⁱ	3.8103 (3)	Se2—Ag1^xxxii	2.584 (3)
I—Ag1^iv	3.8103 (3)	Se2—Ag2^xxvii	2.923 (14)
I—Ag1^v	3.8103 (3)	Se2—Ag2^xxviii	2.923 (14)
I—Ag1^vi	3.8103 (3)	Se2—Ag2^xxix	2.923 (14)
I—Ag1^vii	3.8103 (3)	Se2—Ag2^xxx	2.923 (14)
I—Ag1^viii	3.8103 (3)	Se2—Ag2^xxxi	2.923 (14)
I—Ag1^ix	3.8103 (3)	Se2—Ag2^xxxii	2.923 (14)
I—Ag1^x	3.8103 (3)	Ge—Ag1^xxxiii	3.9194 (3)
I—Ag1^xi	3.8103 (3)	Ge—Ag1^xxxiv	3.9194 (3)
I—Ag2	2.411 (13)	Ge—Ag1^xii	3.9194 (3)
I—Ag2ⁱ	2.411 (13)	Ge—Ag1^xxvii	3.9194 (3)
I—Ag2ⁱⁱ	2.411 (13)	Ge—Ag1^xxxv	3.9194 (3)
I—Ag2ⁱⁱⁱ	2.411 (13)	Ge—Ag1^xxxvi	3.9194 (3)
I—Ag2^iv	2.411 (13)	Ge—Ag1^xxxvii	3.9194 (3)
I—Ag2^v	2.411 (13)	Ge—Ag1^xxxviii	3.9194 (3)
I—Ag2^vi	2.411 (13)	Ge—Ag1^xv	3.9194 (3)
I—Ag2^vii	2.411 (13)	Ge—Ag1^xxviii	3.9194 (3)
I—Ag2^viii	2.411 (13)	Ge—Ag1^xxix	3.9194 (3)
I—Ag2^ix	2.411 (13)	Ge—Ag1^xiv	3.9194 (3)
I—Ag2^x	2.411 (13)	Ge—Ag1^xxx	3.9194 (3)
I—Ag2^xi	2.411 (13)	Ge—Ag1^xvi	3.9194 (3)
Se1—Se1^xii	0.4172	Ge—Ag1^xxxix	3.9194 (3)
Se1—Se1^xiii	0.4172	Ge—Ag1^xl	3.9194 (3)
Se1—Se1^xiv	0.4172	Ge—Ag1^xli	3.9194 (3)
Se1—Ag1	2.331 (4)	Ge—Ag1^xlii	3.9194 (3)
Se1—Ag1^xii	2.635 (4)	Ge—Ag1^xxxi	3.9194 (3)
Se1—Ag1ⁱⁱ	2.331 (4)	Ge—Ag1^xix	3.9194 (3)
Se1—Ag1^xiii	2.351 (4)	Ge—Ag1^xx	3.9194 (3)
Se1—Ag1^xv	2.635 (4)	Ge—Ag1^xxxii	3.9194 (3)
Se1—Ag1^xiv	2.635 (4)	Ge—Ag1^xliii	3.9194 (3)
Se1—Ag1^xvi	2.635 (4)	Ge—Ag1^xliv	3.9194 (3)
Se1—Ag1^xvii	2.351 (4)	Ag1—Ag1ⁱⁱ	3.395 (4)
Se1—Ag1^xviii	2.351 (4)	Ag1—Ag1^xiii	0.216
Se1—Ag1^xix	2.635 (4)	Ag1—Ag1^xv	3.611 (4)
Se1—Ag1^xx	2.635 (4)	Ag1—Ag1^xvi	3.508 (4)
Se1—Ag1^xi	2.331 (4)	Ag1—Ag1^xvii	3.508 (4)
Se1—Ag2	2.769 (14)	Ag1—Ag1^xviii	3.508 (4)
Se1—Ag2^xii	3.135 (14)	Ag1—Ag1^xix	3.508 (4)
Se1—Ag2ⁱⁱ	2.769 (14)	Ag1—Ag1^xx	3.611 (4)
Se1—Ag2^xiii	2.987 (14)	Ag1—Ag1^xi	3.395 (4)
Se1—Ag2^xv	3.135 (14)	Ag1—Ag2	1.399 (13)
Se1—Ag2^xiv	3.135 (14)	Ag1—Ag2ⁱⁱ	3.053 (14)
Se1—Ag2^xvi	3.135 (14)	Ag1—Ag2^xiii	1.615 (13)
Se1—Ag2^xvii	2.987 (14)	Ag1—Ag2^iv	3.615 (14)
Se1—Ag2^xviii	2.987 (14)	Ag1—Ag2^xvi	3.231 (14)
Se1—Ag2^xix	3.135 (14)	Ag1—Ag2^xlv	3.779 (14)
Se1—Ag2^xx	3.135 (14)	Ag1—Ag2^xlvi	3.779 (14)
Se1—Ag2^xi	2.769 (14)	Ag1—Ag2^xix	3.231 (14)
Se2—Se2^xxi	3.8249 (19)	Ag1—Ag2^x	3.615 (14)
Se2—Se2^xxii	3.9900 (19)	Ag1—Ag2^xi	3.053 (14)
Se2—Se2^xxiii	3.8249 (19)	Ag2—Ag2ⁱ	3.418 (19)
Se2—Se2^xxiv	3.9900 (19)	Ag2—Ag2ⁱⁱ	2.169 (19)
Se2—Se2^xxv	3.8249 (19)	Ag2—Ag2^xiii	3.004 (19)
Se2—Se2^xxvi	3.9900 (19)	Ag2—Ag2^iv	2.642 (19)
Se2—Ge	2.3423 (13)	Ag2—Ag2^v	3.418 (19)
Se2—Ag1^xxvii	2.584 (3)	Ag2—Ag2^x	2.642 (19)
Se2—Ag1^xxviii	2.584 (3)	Ag2—Ag2^xi	2.169 (19)

(475K) top

Crystal data top

Ag₇GeSe₅I	D_x = 6.626 Mg m⁻³
M_r = 1349.4	Mo Kα radiation, λ = 0.71073 Å
Cubic, F43m	Cell parameters from 256 reflections
Hall symbol: F -4;2;3	θ = 3.2–31.4°
a = 11.063 (7) Å	µ = 28.3 mm⁻¹
V = 1354.0 (15) Å³	T = 475 K
Z = 4	Block, black
F(000) = 2336	0.08 × 0.08 × 0.04 mm

Data collection top

Xcalibur-Saphire2 diffractometer	0.037 independent reflections
Radiation source: fine-focus sealed tube	256 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.037
ω scans	θ_max = 31.4°, θ_min = 3.2°
Absorption correction: numerical CrysAlis RED (Oxford Diffraction, 2004)	h = 1→16
T_min = 0.21, T_max = 0.46	k = 0→11
267 measured reflections	l = −9→9

Refinement top

Refinement on F²	40 parameters
R[F² > 2σ(F²)] = 0.043	Weighting scheme based on measured s.u.'s w = 1/σ²(I)
wR(F²) = 0.035	(Δ/σ)_max = 0.025
S = 6.10	Δρ_max = 0.77 e Å⁻³
267 reflections	Δρ_min = −0.90 e Å⁻³

Crystal data top

Ag₇GeSe₅I	Z = 4
M_r = 1349.4	Mo Kα radiation
Cubic, F43m	µ = 28.3 mm⁻¹
a = 11.063 (7) Å	T = 475 K
V = 1354.0 (15) Å³	0.08 × 0.08 × 0.04 mm

Data collection top

Xcalibur-Saphire2 diffractometer	0.037 independent reflections
Absorption correction: numerical CrysAlis RED (Oxford Diffraction, 2004)	256 reflections with I > 2σ(I)
T_min = 0.21, T_max = 0.46	R_int = 0.037
267 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.043	40 parameters
wR(F²) = 0.035	Δρ_max = 0.77 e Å⁻³
S = 6.10	Δρ_min = −0.90 e Å⁻³
267 reflections

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
I	0	0	0	0.1146 (11)
Se1	0.2454	0.2454	0.2454	0.0717 (9)	0.25
Se2	0.62263 (14)	0.62263 (14)	0.62263 (14)	0.0372 (2)
Ge	0.5	0.5	0.5	0.0252 (4)
Ag1	0.2336	0.2336	0.0278 (6)	0.1543 (16)	0.338 (7)
Ag2	0.1533 (17)	0.1533 (17)	0.010 (2)	0.298 (8)	0.245 (7)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
I	0.115 (2)	0.115 (2)	0.115 (2)	0	0	0
Se1	0.0717 (16)	0.0717 (16)	0.0717 (16)	0.002 (13)	0.002 (13)	0.002 (13)
Se2	0.0372 (4)	0.0372 (4)	0.0372 (4)	−0.0063 (4)	−0.0063 (4)	−0.0063 (4)
Ge	0.0252 (7)	0.0252 (7)	0.0252 (7)	0	0	0
Ag1	0.199 (3)	0.199 (3)	0.065 (3)	0.139157	0.039 (4)	0.039 (4)
Ag2	0.254 (10)	0.254 (10)	0.386 (19)	−0.054 (15)	−0.026 (8)	−0.026 (8)

Bond lengths (Å) top

I—Ag1	3.6680 (6)	Se2—Ag1^xxix	2.610 (5)
I—Ag1ⁱ	3.6680 (6)	Se2—Ag1^xxx	2.610 (5)
I—Ag1ⁱⁱ	3.6680 (6)	Se2—Ag1^xxxi	2.610 (5)
I—Ag1ⁱⁱⁱ	3.6680 (6)	Se2—Ag1^xxxii	2.610 (5)
I—Ag1^iv	3.6680 (6)	Se2—Ag2^xxvii	2.90 (2)
I—Ag1^v	3.6680 (6)	Se2—Ag2^xxviii	2.90 (2)
I—Ag1^vi	3.6680 (6)	Se2—Ag2^xxix	2.90 (2)
I—Ag1^vii	3.6680 (6)	Se2—Ag2^xxx	2.90 (2)
I—Ag1^viii	3.6680 (6)	Se2—Ag2^xxxi	2.90 (2)
I—Ag1^ix	3.6680 (6)	Se2—Ag2^xxxii	2.90 (2)
I—Ag1^x	3.6680 (6)	Ge—Ag1^xxxiii	3.9319 (5)
I—Ag1^xi	3.6680 (6)	Ge—Ag1^xxxiv	3.9319 (5)
I—Ag2	2.403 (19)	Ge—Ag1^xii	3.9319 (5)
I—Ag2ⁱ	2.403 (19)	Ge—Ag1^xxvii	3.9319 (5)
I—Ag2ⁱⁱ	2.403 (19)	Ge—Ag1^xxxv	3.9319 (5)
I—Ag2ⁱⁱⁱ	2.403 (19)	Ge—Ag1^xxxvi	3.9319 (5)
I—Ag2^iv	2.403 (19)	Ge—Ag1^xxxvii	3.9319 (5)
I—Ag2^v	2.403 (19)	Ge—Ag1^xxxviii	3.9319 (5)
I—Ag2^vi	2.403 (19)	Ge—Ag1^xv	3.9319 (5)
I—Ag2^vii	2.403 (19)	Ge—Ag1^xxviii	3.9319 (5)
I—Ag2^viii	2.403 (19)	Ge—Ag1^xxix	3.9319 (5)
I—Ag2^ix	2.403 (19)	Ge—Ag1^xiv	3.9319 (5)
I—Ag2^x	2.403 (19)	Ge—Ag1^xxx	3.9319 (5)
I—Ag2^xi	2.403 (19)	Ge—Ag1^xvi	3.9319 (5)
Se1—Se1^xii	0.172	Ge—Ag1^xxxix	3.9319 (5)
Se1—Se1^xiii	0.172	Ge—Ag1^xl	3.9319 (5)
Se1—Se1^xiv	0.172	Ge—Ag1^xli	3.9319 (5)
Se1—Ag1	2.541 (7)	Ge—Ag1^xlii	3.9319 (5)
Se1—Ag1^xii	2.411 (7)	Ge—Ag1^xxxi	3.9319 (5)
Se1—Ag1ⁱⁱ	2.541 (7)	Ge—Ag1^xix	3.9319 (5)
Se1—Ag1^xiii	2.523 (7)	Ge—Ag1^xx	3.9319 (5)
Se1—Ag1^xv	2.411 (7)	Ge—Ag1^xxxii	3.9319 (5)
Se1—Ag1^xiv	2.411 (7)	Ge—Ag1^xliii	3.9319 (5)
Se1—Ag1^xvi	2.411 (7)	Ge—Ag1^xliv	3.9319 (5)
Se1—Ag1^xvii	2.523 (7)	Ag1—Ag1ⁱⁱ	3.218 (7)
Se1—Ag1^xviii	2.523 (7)	Ag1—Ag1^xiii	0.5129
Se1—Ag1^xix	2.411 (7)	Ag1—Ag1^xv	3.731 (7)
Se1—Ag1^xx	2.411 (7)	Ag1—Ag1^xvi	3.503 (7)
Se1—Ag1^xi	2.541 (7)	Ag1—Ag1^xvii	3.503 (7)
Se1—Ag2	3.15 (2)	Ag1—Ag1^xviii	3.503 (7)
Se1—Ag2^xii	3.00 (2)	Ag1—Ag1^xix	3.503 (7)
Se1—Ag2ⁱⁱ	3.15 (2)	Ag1—Ag1^xx	3.731 (7)
Se1—Ag2^xiii	3.07 (2)	Ag1—Ag1^xi	3.218 (7)
Se1—Ag2^xv	3.00 (2)	Ag1—Ag2	1.270 (19)
Se1—Ag2^xiv	3.00 (2)	Ag1—Ag2ⁱⁱ	2.97 (2)
Se1—Ag2^xvi	3.00 (2)	Ag1—Ag2^xiii	1.779 (19)
Se1—Ag2^xvii	3.07 (2)	Ag1—Ag2^iv	3.47 (2)
Se1—Ag2^xviii	3.07 (2)	Ag1—Ag2^xvi	3.40 (2)
Se1—Ag2^xix	3.00 (2)	Ag1—Ag2^xlv	3.86 (2)
Se1—Ag2^xx	3.00 (2)	Ag1—Ag2^xlvi	3.86 (2)
Se1—Ag2^xi	3.15 (2)	Ag1—Ag2^xix	3.40 (2)
Se2—Se2^xxi	3.838 (2)	Ag1—Ag2^x	3.47 (2)
Se2—Se2^xxii	3.985 (2)	Ag1—Ag2^xi	2.97 (2)
Se2—Se2^xxiii	3.838 (2)	Ag2—Ag2ⁱ	3.40 (3)
Se2—Se2^xxiv	3.985 (2)	Ag2—Ag2ⁱⁱ	2.24 (3)
Se2—Se2^xxv	3.838 (2)	Ag2—Ag2^xiii	3.02 (3)
Se2—Se2^xxvi	3.985 (2)	Ag2—Ag2^iv	2.56 (3)
Se2—Ge	2.3503 (14)	Ag2—Ag2^v	3.40 (3)
Se2—Ag1^xxvii	2.610 (5)	Ag2—Ag2^x	2.56 (3)
Se2—Ag1^xxviii	2.610 (5)	Ag2—Ag2^xi	2.24 (3)

Experimental details

	(15K)	(50K)	(100K)	(150K)
Crystal data
Chemical formula	Ag₇GeSe₅I	Ag₇GeSe₅I	Ag₇GeSe₅I	Ag₇GeSe₅I
M_r	1349.4	1349.4	1349.4	1349.4
Crystal system, space group	Cubic, F43m	Cubic, F43m	Cubic, F43m	Cubic, F43m
Temperature (K)	15	50	100	150
a (Å)	10.9558 (5)	10.9600 (7)	10.9683 (10)	10.9913 (4)
V (Å³)	1315.02 (10)	1316.5 (15)	1319.5 (2)	1327.8 (8)
Z	4	4	4	4
Radiation type	Mo Kα	Mo Kα	Mo Kα	Mo Kα
µ (mm⁻¹)	28.3	28.3	28.3	28.3
Crystal size (mm)	0.08 × 0.08 × 0.04	0.08 × 0.08 × 0.04	0.08 × 0.08 × 0.04	0.08 × 0.08 × 0.04

Data collection
Diffractometer	Xcalibur-Saphire2 diffractometer	Xcalibur-Saphire2 diffractometer	Xcalibur-Saphire2 diffractometer	Xcalibur-Saphire2 diffractometer
Absorption correction	Numerical CrysAlis RED (Oxford Diffraction, 2004)	Numerical CrysAlis RED (Oxford Diffraction, 2004)	Numerical CrysAlis RED (Oxford Diffraction, 2004)	Numerical CrysAlis RED (Oxford Diffraction, 2004)
T_min, T_max	0.21, 0.46	0.21, 0.46	0.21, 0.46	0.21, 0.46
No. of measured, independent and observed [I > 2σ(I)] reflections	412, 2823, 372	266, 1222, 259	332, 4588, 325	284, 3451, 277
R_int	0.058	0.040	0.071	0.056
(sin θ/λ)_max (Å⁻¹)	0.889	0.752	0.815	0.756

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.060, 0.060, 5.35	0.047, 0.033, 4.78	0.055, 0.052, 5.72	0.047, 0.035, 5.20
No. of reflections	412	266	332	284
No. of parameters	41	36	36	39
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	6.22, −4.05	5.61, −2.73	4.34, −2.69	2.58, −1.93

	(200K)	(250K)	(325K)	(375K)
Crystal data
Chemical formula	Ag₇GeSe₅I	Ag₇GeSe₅I	Ag₇GeSe₅I	Ag₇GeSe₅I
M_r	1349.4	1349.4	1349.4	1349.4
Crystal system, space group	Cubic, F43m	Cubic, F43m	Cubic, F43m	Cubic, F43m
Temperature (K)	200	250	325	375
a (Å)	10.9955 (7)	11.0256 (4)	11.034 (5)	11.041 (4)
V (Å³)	1329.3 (15)	1340.3 (8)	1343.3 (11)	1345.9 (8)
Z	4	4	4	4
Radiation type	Mo Kα	Mo Kα	Mo Kα	Mo Kα
µ (mm⁻¹)	28.3	28.3	28.3	28.3
Crystal size (mm)	0.08 × 0.08 × 0.04	0.08 × 0.08 × 0.04	0.08 × 0.08 × 0.04	0.08 × 0.08 × 0.04

Data collection
Diffractometer	Xcalibur-Saphire2 diffractometer	Xcalibur-Saphire2 diffractometer	Xcalibur-Saphire2 diffractometer	Xcalibur-Saphire2 diffractometer
Absorption correction	Numerical CrysAlis RED (Oxford Diffraction, 2004)	Numerical CrysAlis RED (Oxford Diffraction, 2004)	Numerical CrysAlis RED (Oxford Diffraction, 2004)	Numerical CrysAlis RED (Oxford Diffraction, 2004)
T_min, T_max	0.21, 0.46	0.21, 0.46	0.21, 0.46	0.21, 0.46
No. of measured, independent and observed [I > 2σ(I)] reflections	336, 4470, 327	284, 3491, 230	260, 3400, 253	264, 3747, 255
R_int	0.062	0.061	0.038	0.038
(sin θ/λ)_max (Å⁻¹)	0.824	0.753	0.731	0.729

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.059, 0.050, 4.93	0.058, 0.081, 2.92	0.041, 0.045, 6.72	0.044, 0.041, 6.90
No. of reflections	336	284	260	264
No. of parameters	38	37	37	39
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	7.41, −3.83	1.40, −1.04	2.14, −0.95	1.57, −3.02

	(425K)	(475K)
Crystal data
Chemical formula	Ag₇GeSe₅I	Ag₇GeSe₅I
M_r	1349.4	1349.4
Crystal system, space group	Cubic, F43m	Cubic, F43m
Temperature (K)	425	475
a (Å)	11.052 (10)	11.063 (7)
V (Å³)	1349.9 (5)	1354.0 (15)
Z	4	4
Radiation type	Mo Kα	Mo Kα
µ (mm⁻¹)	28.3	28.3
Crystal size (mm)	0.08 × 0.08 × 0.04	0.08 × 0.08 × 0.04

Data collection
Diffractometer	Xcalibur-Saphire2 diffractometer	Xcalibur-Saphire2 diffractometer
Absorption correction	Numerical CrysAlis RED (Oxford Diffraction, 2004)	Numerical CrysAlis RED (Oxford Diffraction, 2004)
T_min, T_max	0.21, 0.46	0.21, 0.46
No. of measured, independent and observed [I > 2σ(I)] reflections	266, 4319, 255	267, 0.037, 256
R_int	0.039	0.037
(sin θ/λ)_max (Å⁻¹)	0.735	0.734

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.039, 0.032, 5.25	0.043, 0.035, 6.10
No. of reflections	266	267
No. of parameters	39	40
No. of restraints	?	?
Δρ_max, Δρ_min (e Å⁻³)	1.48, −0.98	0.77, −0.90

Computer programs: CrysAlis CCD (Oxford Diffraction, 2004), CrysAlis RED (Oxford Diffraction, 2004), SORTAV blessing (1997), (Jana2000; Petricek and Dusek, 2000), ORTEPIII (Farrugia, 1997).

Selected bond lengths (Å) for (15K) top

I—Ag1	3.8085	Se2—Se2^xxxiii	3.9066 (16)
I—Ag1ⁱ	3.9997	Se2—Se2^xxxiv	3.8404 (16)
I—Ag1ⁱⁱ	3.8085	Se2—Se2^xxxv	3.9066 (16)
I—Ag1ⁱⁱⁱ	3.9997	Se2—Ge	2.3517 (11)
I—Ag1^iv	3.8085	Se2—Ag1^xxxvi	2.6892 (11)
I—Ag1^v	3.9997	Se2—Ag1^xxxvii	2.6892 (11)
I—Ag1^vi	3.8085	Se2—Ag1^xxxviii	2.6892 (11)
I—Ag1^vii	3.9997	Se2—Ag1^xxxix	2.6892 (11)
I—Ag1^viii	3.8085	Se2—Ag1^xl	2.6892 (11)
I—Ag1^ix	3.9997	Se2—Ag1^xli	2.6892 (11)
I—Ag1^x	3.8085	Se2—Ag2^xxxvi	2.728 (9)
I—Ag1^xi	3.9997	Se2—Ag2^xxxvii	2.728 (9)
I—Ag1^xii	3.8085	Se2—Ag2^xxxviii	2.728 (9)
I—Ag1^xiii	3.9997	Se2—Ag2^xxxix	2.728 (9)
I—Ag1^xiv	3.8085	Se2—Ag2^xl	2.728 (9)
I—Ag1^xv	3.9997	Se2—Ag2^xli	2.728 (9)
I—Ag1^xvi	3.8085	Ge—Ag1^xlii	3.9053
I—Ag1^xvii	3.9997	Ge—Ag1^xliii	3.9053
I—Ag1^xviii	3.8085	Ge—Ag1^xxiv	3.9053
I—Ag1^xix	3.9997	Ge—Ag1^xxxvi	3.9053
I—Ag1^xx	3.8085	Ge—Ag1^xliv	3.9053
I—Ag1^xxi	3.9997	Ge—Ag1^xlv	3.9053
I—Ag1^xxii	3.8085	Ge—Ag1^xlvi	3.9053
I—Ag1^xxiii	3.9997	Ge—Ag1^xlvii	3.9053
I—Ag2	2.551 (9)	Ge—Ag1^xxvi	3.9053
I—Ag2ⁱⁱ	2.551 (9)	Ge—Ag1^xxxvii	3.9053
I—Ag2^iv	2.551 (9)	Ge—Ag1^xxxviii	3.9053
I—Ag2^vi	2.551 (9)	Ge—Ag1^xxv	3.9053
I—Ag2^viii	2.551 (9)	Ge—Ag1^xxxix	3.9053
I—Ag2^x	2.551 (9)	Ge—Ag1^xxvii	3.9053
I—Ag2^xii	2.551 (9)	Ge—Ag1^xlviii	3.9053
I—Ag2^xiv	2.551 (9)	Ge—Ag1^xlix	3.9053
I—Ag2^xvi	2.551 (9)	Ge—Ag1^l	3.9053
I—Ag2^xviii	2.551 (9)	Ge—Ag1^li	3.9053
I—Ag2^xx	2.551 (9)	Ge—Ag1^xl	3.9053
I—Ag2^xxii	2.551 (9)	Ge—Ag1^xxviii	3.9053
Se1—Se1^xxiv	0.868 (4)	Ge—Ag1^xxix	3.9053
Se1—Se1^vii	0.868 (4)	Ge—Ag1^xli	3.9053
Se1—Se1^xxv	0.868 (4)	Ge—Ag1^lii	3.9053
Se1—Ag1	1.973 (3)	Ge—Ag1^liii	3.9053
Se1—Ag1^xxiv	2.596 (3)	Ag1—Ag1^iv	3.0867
Se1—Ag1^iv	1.973 (3)	Ag1—Ag1^vii	0.1928
Se1—Ag1^vii	2.015 (3)	Ag1—Ag1^xxvi	3.2795
Se1—Ag1^xxvi	2.596 (3)	Ag1—Ag1^xxvii	3.1875
Se1—Ag1^xxv	2.596 (3)	Ag1—Ag1^xv	3.1875
Se1—Ag1^xxvii	2.596 (3)	Ag1—Ag1^xvii	3.1875
Se1—Ag1^xv	2.015 (3)	Ag1—Ag1^xxviii	3.1875
Se1—Ag1^xvii	2.015 (3)	Ag1—Ag1^xxix	3.2795
Se1—Ag1^xxviii	2.596 (3)	Ag1—Ag1^xxii	3.0867
Se1—Ag1^xxix	2.596 (3)	Ag1—Ag2	1.315 (9)
Se1—Ag1^xxii	1.973 (3)	Ag1—Ag2^iv	3.089 (8)
Se1—Ag2	2.577 (9)	Ag1—Ag2^vii	1.496 (9)
Se1—Ag2^xxiv	3.337 (9)	Ag1—Ag2^viii	3.634 (8)
Se1—Ag2^iv	2.577 (9)	Ag1—Ag2^xxvii	3.247 (8)
Se1—Ag2^vii	2.989 (9)	Ag1—Ag2^liv	3.770 (8)
Se1—Ag2^xxvi	3.337 (9)	Ag1—Ag2^lv	3.770 (8)
Se1—Ag2^xxv	3.337 (9)	Ag1—Ag2^xxviii	3.247 (8)
Se1—Ag2^xxvii	3.337 (9)	Ag1—Ag2^xx	3.634 (8)
Se1—Ag2^xv	2.989 (9)	Ag1—Ag2^xxii	3.089 (8)
Se1—Ag2^xvii	2.989 (9)	Ag2—Ag2ⁱⁱ	3.608 (13)
Se1—Ag2^xxviii	3.337 (9)	Ag2—Ag2^iv	2.532 (12)
Se1—Ag2^xxix	3.337 (9)	Ag2—Ag2^vii	2.645 (13)
Se1—Ag2^xxii	2.577 (9)	Ag2—Ag2^viii	2.570 (12)
Se2—Se2^xxx	3.8404 (16)	Ag2—Ag2^x	3.608 (13)
Se2—Se2^xxxi	3.9066 (16)	Ag2—Ag2^xx	2.570 (12)
Se2—Se2^xxxii	3.8404 (16)	Ag2—Ag2^xxii	2.532 (12)

Selected bond lengths (Å) for (50K) top

Ag1—Ag1ⁱ	3.209 (2)	Ag2—Ag2^v	2.577 (9)
Ag1—Ag1ⁱⁱ	3.209 (2)	Ag2—Ag2^vi	2.586 (10)
Ag1—Ag1ⁱⁱⁱ	3.209 (2)	Ag2—Ag2^xx	3.658 (9)
Ag1—Ag1^iv	3.209 (2)	Ag2—Ag2^x	2.586 (10)
Ag1—Ag2	1.372 (6)	Ag2—Ag2^xi	2.587 (10)
Ag1—Ag2ⁱ	3.191 (8)	Ag2—Se1	2.605 (9)
Ag1—Ag2^v	1.372 (6)	Ag2—Se1^xiv	3.317 (9)
Ag1—Ag2^vi	3.691 (8)	Ag2—Se1^v	2.982 (9)
Ag1—Ag2ⁱⁱⁱ	3.191 (8)	Ag2—Se1^xv	3.317 (9)
Ag1—Ag2^vii	3.691 (8)	Ag2—Se2^xvi	2.705 (7)
Ag1—Ag2^viii	3.691 (8)	Ag2—Se2^xvii	2.705 (7)
Ag1—Ag2^ix	3.191 (8)	Ag2—I	2.586 (6)
Ag1—Ag2^x	3.691 (8)	Ge—Se2	2.3556 (14)
Ag1—Ag2^xi	3.191 (8)	Ge—Se2^xxi	2.3556 (14)
Ag1—Ge^xii	3.9034 (2)	Ge—Se2^xxii	2.3556 (14)
Ag1—Ge^xiii	3.9034 (2)	Ge—Se2^xxiii	2.3556 (14)
Ag1—Se1	2.022 (4)	Se1—Se1^xiv	0.817 (5)
Ag1—Se1^xiv	2.590 (4)	Se1—Se1^v	0.817 (5)
Ag1—Se1^v	2.022 (4)	Se1—Se1^xv	0.817 (5)
Ag1—Se1^xv	2.590 (4)	Se2—Se2^xxi	3.847 (2)
Ag1—Se2^xvi	2.676 (2)	Se2—Se2^xxiv	3.903 (2)
Ag1—Se2^xvii	2.676 (2)	Se2—Se2^xxii	3.847 (2)
Ag1—I	3.9034 (2)	Se2—Se2^xxv	3.903 (2)
Ag1—I^xviii	3.9034 (2)	Se2—Se2^xxiii	3.847 (2)
Ag2—Ag2^xix	3.658 (9)	Se2—Se2^xxvi	3.903 (2)
Ag2—Ag2ⁱ	2.587 (10)

Selected bond lengths (Å) for (100K) top

I—Ag1ⁱ	3.789 (7)	Se2—Ag1^xxxviii	2.681 (6)
I—Ag1ⁱⁱ	3.789 (7)	Se2—Ag1^xxxix	2.681 (6)
I—Ag1ⁱⁱⁱ	3.789 (7)	Se2—Ag1^xl	2.681 (6)
I—Ag1^iv	3.789 (7)	Se2—Ag1^xli	2.681 (6)
I—Ag1^v	3.789 (7)	Se2—Ag2^xxxvi	2.710 (8)
I—Ag1^vi	3.789 (7)	Se2—Ag2^xxxvii	2.710 (8)
I—Ag1^vii	3.789 (7)	Se2—Ag2^xxxviii	2.710 (8)
I—Ag1^viii	3.789 (7)	Se2—Ag2^xxxix	2.710 (8)
I—Ag1^ix	3.789 (7)	Se2—Ag2^xl	2.710 (8)
I—Ag1^x	3.789 (7)	Se2—Ag2^xli	2.710 (8)
I—Ag1^xi	3.789 (7)	Ge—Ag1^xlii	3.908 (7)
I—Ag1^xii	3.789 (7)	Ge—Ag1^xliii	3.908 (7)
I—Ag2	2.599 (8)	Ge—Ag1^xxiv	3.908 (7)
I—Ag2^xiii	2.599 (8)	Ge—Ag1^xxxvi	3.908 (7)
I—Ag2^xiv	2.599 (8)	Ge—Ag1^xliv	3.908 (7)
I—Ag2^xv	2.599 (8)	Ge—Ag1^xlv	3.908 (7)
I—Ag2^xvi	2.599 (8)	Ge—Ag1^xlvi	3.908 (7)
I—Ag2^xvii	2.599 (8)	Ge—Ag1^xlvii	3.908 (7)
I—Ag2^xviii	2.599 (8)	Ge—Ag1^xxvi	3.908 (7)
I—Ag2^xix	2.599 (8)	Ge—Ag1^xxxvii	3.908 (7)
I—Ag2^xx	2.599 (8)	Ge—Ag1^xxxviii	3.908 (7)
I—Ag2^xxi	2.599 (8)	Ge—Ag1^xxv	3.908 (7)
I—Ag2^xxii	2.599 (8)	Ge—Ag1^xxxix	3.908 (7)
I—Ag2^xxiii	2.599 (8)	Ge—Ag1^xxvii	3.908 (7)
Se1—Se1^xxiv	0.834 (5)	Ge—Ag1^xlviii	3.908 (7)
Se1—Se1^iv	0.834 (5)	Ge—Ag1^xlix	3.908 (7)
Se1—Se1^xxv	0.834 (5)	Ge—Ag1^l	3.908 (7)
Se1—Ag1	2.049 (5)	Ge—Ag1^li	3.908 (7)
Se1—Ag1^xxiv	2.604 (5)	Ge—Ag1^xl	3.908 (7)
Se1—Ag1^xiv	2.049 (5)	Ge—Ag1^xxviii	3.908 (7)
Se1—Ag1^iv	2.000 (5)	Ge—Ag1^xxix	3.908 (7)
Se1—Ag1^xxvi	2.604 (5)	Ge—Ag1^xli	3.908 (7)
Se1—Ag1^xxv	2.604 (5)	Ge—Ag1^lii	3.908 (7)
Se1—Ag1^xxvii	2.604 (5)	Ge—Ag1^liii	3.908 (7)
Se1—Ag1^viii	2.000 (5)	Ag1—Ag1^xiv	3.332 (8)
Se1—Ag1^ix	2.000 (5)	Ag1—Ag1^iv	0.236 (10)
Se1—Ag1^xxviii	2.604 (5)	Ag1—Ag1^xxvi	3.096 (8)
Se1—Ag1^xxix	2.604 (5)	Ag1—Ag1^xxvii	3.221 (8)
Se1—Ag1^xxiii	2.049 (5)	Ag1—Ag1^viii	3.221 (8)
Se1—Ag2	2.586 (9)	Ag1—Ag1^ix	3.221 (8)
Se1—Ag2^xxiv	3.313 (9)	Ag1—Ag1^xxviii	3.221 (8)
Se1—Ag2^xiv	2.586 (9)	Ag1—Ag1^xxix	3.096 (8)
Se1—Ag2^iv	2.970 (9)	Ag1—Ag1^xxiii	3.332 (8)
Se1—Ag2^xxvi	3.313 (9)	Ag1—Ag2	1.471 (10)
Se1—Ag2^xxv	3.313 (9)	Ag1—Ag2^xiv	3.283 (10)
Se1—Ag2^xxvii	3.313 (9)	Ag1—Ag2^iv	1.249 (10)
Se1—Ag2^viii	2.970 (9)	Ag1—Ag2^xvi	3.786 (10)
Se1—Ag2^ix	2.970 (9)	Ag1—Ag2^xxvii	3.093 (10)
Se1—Ag2^xxviii	3.313 (9)	Ag1—Ag2^liv	3.621 (10)
Se1—Ag2^xxix	3.313 (9)	Ag1—Ag2^lv	3.621 (10)
Se1—Ag2^xxiii	2.586 (9)	Ag1—Ag2^xxviii	3.093 (10)
Se2—Se2^xxx	3.835 (2)	Ag1—Ag2^xxii	3.786 (10)
Se2—Se2^xxxi	3.920 (2)	Ag1—Ag2^xxiii	3.283 (10)
Se2—Se2^xxxii	3.835 (2)	Ag2—Ag2^xiii	3.676 (11)
Se2—Se2^xxxiii	3.920 (2)	Ag2—Ag2^xiv	2.586 (11)
Se2—Se2^xxxiv	3.835 (2)	Ag2—Ag2^iv	2.558 (11)
Se2—Se2^xxxv	3.920 (2)	Ag2—Ag2^xvi	2.612 (11)
Se2—Ge	2.3487 (16)	Ag2—Ag2^xvii	3.676 (11)
Se2—Ag1^xxxvi	2.681 (6)	Ag2—Ag2^xxii	2.612 (11)
Se2—Ag1^xxxvii	2.681 (6)	Ag2—Ag2^xxiii	2.586 (11)

Selected bond lengths (Å) for (150K) top

I—Ag1	3.869 (17)	Se2—Se2^xxxiii	3.919 (2)
I—Ag1ⁱ	3.952 (17)	Se2—Se2^xxxiv	3.853 (2)
I—Ag1ⁱⁱ	3.869 (17)	Se2—Se2^xxxv	3.919 (2)
I—Ag1ⁱⁱⁱ	3.952 (17)	Se2—Ge	2.3597 (17)
I—Ag1^iv	3.869 (17)	Se2—Ag1^xxxvi	2.662 (14)
I—Ag1^v	3.952 (17)	Se2—Ag1^xxxvii	2.662 (14)
I—Ag1^vi	3.869 (17)	Se2—Ag1^xxxviii	2.662 (14)
I—Ag1^vii	3.952 (17)	Se2—Ag1^xxxix	2.662 (14)
I—Ag1^viii	3.869 (17)	Se2—Ag1^xl	2.662 (14)
I—Ag1^ix	3.952 (17)	Se2—Ag1^xli	2.662 (14)
I—Ag1^x	3.869 (17)	Se2—Ag2^xxxvi	2.736 (9)
I—Ag1^xi	3.952 (17)	Se2—Ag2^xxxvii	2.736 (9)
I—Ag1^xii	3.869 (17)	Se2—Ag2^xxxviii	2.736 (9)
I—Ag1^xiii	3.952 (17)	Se2—Ag2^xxxix	2.736 (9)
I—Ag1^xiv	3.869 (17)	Se2—Ag2^xl	2.736 (9)
I—Ag1^xv	3.952 (17)	Se2—Ag2^xli	2.736 (9)
I—Ag1^xvi	3.869 (17)	Ge—Ag1^xlii	3.911 (17)
I—Ag1^xvii	3.952 (17)	Ge—Ag1^xliii	3.911 (17)
I—Ag1^xviii	3.869 (17)	Ge—Ag1^xxiv	3.911 (17)
I—Ag1^xix	3.952 (17)	Ge—Ag1^xxxvi	3.911 (17)
I—Ag1^xx	3.869 (17)	Ge—Ag1^xliv	3.911 (17)
I—Ag1^xxi	3.952 (17)	Ge—Ag1^xlv	3.911 (17)
I—Ag1^xxii	3.869 (17)	Ge—Ag1^xlvi	3.911 (17)
I—Ag1^xxiii	3.952 (17)	Ge—Ag1^xlvii	3.911 (17)
I—Ag2	2.544 (8)	Ge—Ag1^xxvi	3.911 (17)
I—Ag2ⁱⁱ	2.544 (8)	Ge—Ag1^xxxvii	3.911 (17)
I—Ag2^iv	2.544 (8)	Ge—Ag1^xxxviii	3.911 (17)
I—Ag2^vi	2.544 (8)	Ge—Ag1^xxv	3.911 (17)
I—Ag2^viii	2.544 (8)	Ge—Ag1^xxxix	3.911 (17)
I—Ag2^x	2.544 (8)	Ge—Ag1^xxvii	3.911 (17)
I—Ag2^xii	2.544 (8)	Ge—Ag1^xlviii	3.911 (17)
I—Ag2^xiv	2.544 (8)	Ge—Ag1^xlix	3.911 (17)
I—Ag2^xvi	2.544 (8)	Ge—Ag1^l	3.911 (17)
I—Ag2^xviii	2.544 (8)	Ge—Ag1^li	3.911 (17)
I—Ag2^xx	2.544 (8)	Ge—Ag1^xl	3.911 (17)
I—Ag2^xxii	2.544 (8)	Ge—Ag1^xxviii	3.911 (17)
Se1—Se1^xxiv	0.794 (6)	Ge—Ag1^xxix	3.911 (17)
Se1—Se1^vii	0.794 (6)	Ge—Ag1^xli	3.911 (17)
Se1—Se1^xxv	0.794 (6)	Ge—Ag1^lii	3.911 (17)
Se1—Ag1	2.059 (8)	Ge—Ag1^liii	3.911 (17)
Se1—Ag1^xxiv	2.620 (8)	Ag1—Ag1^iv	3.223 (19)
Se1—Ag1^iv	2.059 (8)	Ag1—Ag1^vii	0.08 (2)
Se1—Ag1^vii	2.075 (8)	Ag1—Ag1^xxvi	3.306 (19)
Se1—Ag1^xxvi	2.620 (8)	Ag1—Ag1^xxvii	3.266 (19)
Se1—Ag1^xxv	2.620 (8)	Ag1—Ag1^xv	3.266 (19)
Se1—Ag1^xxvii	2.620 (8)	Ag1—Ag1^xvii	3.266 (19)
Se1—Ag1^xv	2.075 (8)	Ag1—Ag1^xxviii	3.266 (19)
Se1—Ag1^xvii	2.075 (8)	Ag1—Ag1^xxix	3.306 (19)
Se1—Ag1^xxviii	2.620 (8)	Ag1—Ag1^xxii	3.223 (19)
Se1—Ag1^xxix	2.620 (8)	Ag1—Ag2	1.374 (19)
Se1—Ag1^xxii	2.059 (8)	Ag1—Ag2^iv	3.179 (19)
Se1—Ag2	2.646 (11)	Ag1—Ag2^vii	1.453 (19)
Se1—Ag2^xxiv	3.340 (11)	Ag1—Ag2^viii	3.636 (17)
Se1—Ag2^iv	2.646 (11)	Ag1—Ag2^xxvii	3.247 (19)
Se1—Ag2^vii	3.022 (11)	Ag1—Ag2^liv	3.695 (17)
Se1—Ag2^xxvi	3.340 (11)	Ag1—Ag2^lv	3.695 (17)
Se1—Ag2^xxv	3.340 (11)	Ag1—Ag2^xxviii	3.247 (19)
Se1—Ag2^xxvii	3.340 (11)	Ag1—Ag2^xx	3.636 (17)
Se1—Ag2^xv	3.022 (11)	Ag1—Ag2^xxii	3.179 (19)
Se1—Ag2^xvii	3.022 (11)	Ag2—Ag2ⁱⁱ	3.598 (12)
Se1—Ag2^xxviii	3.340 (11)	Ag2—Ag2^iv	2.550 (13)
Se1—Ag2^xxix	3.340 (11)	Ag2—Ag2^vii	2.684 (12)
Se1—Ag2^xxii	2.646 (11)	Ag2—Ag2^viii	2.537 (13)
Se2—Se2^xxx	3.853 (2)	Ag2—Ag2^x	3.598 (12)
Se2—Se2^xxxi	3.919 (2)	Ag2—Ag2^xx	2.537 (13)
Se2—Se2^xxxii	3.853 (2)	Ag2—Ag2^xxii	2.550 (13)

Selected bond lengths (Å) for (200K) top

I—Ag1	3.9299 (5)	Se2—Se2^xxxiii	3.927 (2)
I—Ag1ⁱ	3.8942 (5)	Se2—Se2^xxxiv	3.848 (2)
I—Ag1ⁱⁱ	3.9299 (5)	Se2—Se2^xxxv	3.927 (2)
I—Ag1ⁱⁱⁱ	3.8942 (5)	Se2—Ge	2.3563 (16)
I—Ag1^iv	3.9299 (5)	Se2—Ag1^xxxvi	2.662 (3)
I—Ag1^v	3.8942 (5)	Se2—Ag1^xxxvii	2.662 (3)
I—Ag1^vi	3.9299 (5)	Se2—Ag1^xxxviii	2.662 (3)
I—Ag1^vii	3.8942 (5)	Se2—Ag1^xxxix	2.662 (3)
I—Ag1^viii	3.9299 (5)	Se2—Ag1^xl	2.662 (3)
I—Ag1^ix	3.8942 (5)	Se2—Ag1^xli	2.662 (3)
I—Ag1^x	3.9299 (5)	Se2—Ag2^xxxvi	2.741 (10)
I—Ag1^xi	3.8942 (5)	Se2—Ag2^xxxvii	2.741 (10)
I—Ag1^xii	3.9299 (5)	Se2—Ag2^xxxviii	2.741 (10)
I—Ag1^xiii	3.8942 (5)	Se2—Ag2^xxxix	2.741 (10)
I—Ag1^xiv	3.9299 (5)	Se2—Ag2^xl	2.741 (10)
I—Ag1^xv	3.8942 (5)	Se2—Ag2^xli	2.741 (10)
I—Ag1^xvi	3.9299 (5)	Ge—Ag1^xlii	3.9121 (5)
I—Ag1^xvii	3.8942 (5)	Ge—Ag1^xliii	3.9121 (5)
I—Ag1^xviii	3.9299 (5)	Ge—Ag1^xxiv	3.9121 (5)
I—Ag1^xix	3.8942 (5)	Ge—Ag1^xxxvi	3.9121 (5)
I—Ag1^xx	3.9299 (5)	Ge—Ag1^xliv	3.9121 (5)
I—Ag1^xxi	3.8942 (5)	Ge—Ag1^xlv	3.9121 (5)
I—Ag1^xxii	3.9299 (5)	Ge—Ag1^xlvi	3.9121 (5)
I—Ag1^xxiii	3.8942 (5)	Ge—Ag1^xlvii	3.9121 (5)
I—Ag2	2.569 (10)	Ge—Ag1^xxvi	3.9121 (5)
I—Ag2ⁱⁱ	2.569 (10)	Ge—Ag1^xxxvii	3.9121 (5)
I—Ag2^iv	2.569 (10)	Ge—Ag1^xxxviii	3.9121 (5)
I—Ag2^vi	2.569 (10)	Ge—Ag1^xxv	3.9121 (5)
I—Ag2^viii	2.569 (10)	Ge—Ag1^xxxix	3.9121 (5)
I—Ag2^x	2.569 (10)	Ge—Ag1^xxvii	3.9121 (5)
I—Ag2^xii	2.569 (10)	Ge—Ag1^xlviii	3.9121 (5)
I—Ag2^xiv	2.569 (10)	Ge—Ag1^xlix	3.9121 (5)
I—Ag2^xvi	2.569 (10)	Ge—Ag1^l	3.9121 (5)
I—Ag2^xviii	2.569 (10)	Ge—Ag1^li	3.9121 (5)
I—Ag2^xx	2.569 (10)	Ge—Ag1^xl	3.9121 (5)
I—Ag2^xxii	2.569 (10)	Ge—Ag1^xxviii	3.9121 (5)
Se1—Se1^xxiv	0.746 (6)	Ge—Ag1^xxix	3.9121 (5)
Se1—Se1^vii	0.746 (6)	Ge—Ag1^xli	3.9121 (5)
Se1—Se1^xxv	0.746 (6)	Ge—Ag1^lii	3.9121 (5)
Se1—Ag1	2.085 (6)	Ge—Ag1^liii	3.9121 (5)
Se1—Ag1^xxiv	2.602 (6)	Ag1—Ag1^iv	3.287 (4)
Se1—Ag1^iv	2.085 (6)	Ag1—Ag1^vii	0.0359
Se1—Ag1^vii	2.078 (6)	Ag1—Ag1^xxvi	3.251 (4)
Se1—Ag1^xxvi	2.602 (6)	Ag1—Ag1^xxvii	3.269 (4)
Se1—Ag1^xxv	2.602 (6)	Ag1—Ag1^xv	3.269 (4)
Se1—Ag1^xxvii	2.602 (6)	Ag1—Ag1^xvii	3.269 (4)
Se1—Ag1^xv	2.078 (6)	Ag1—Ag1^xxviii	3.269 (4)
Se1—Ag1^xvii	2.078 (6)	Ag1—Ag1^xxix	3.251 (4)
Se1—Ag1^xxviii	2.602 (6)	Ag1—Ag1^xxii	3.287 (4)
Se1—Ag1^xxix	2.602 (6)	Ag1—Ag2	1.398 (10)
Se1—Ag1^xxii	2.085 (6)	Ag1—Ag2^iv	3.207 (10)
Se1—Ag2	2.635 (10)	Ag1—Ag2^vii	1.364 (10)
Se1—Ag2^xxiv	3.287 (10)	Ag1—Ag2^viii	3.707 (10)
Se1—Ag2^iv	2.635 (10)	Ag1—Ag2^xxvii	3.178 (10)
Se1—Ag2^vii	2.985 (11)	Ag1—Ag2^liv	3.681 (10)
Se1—Ag2^xxvi	3.287 (10)	Ag1—Ag2^lv	3.681 (10)
Se1—Ag2^xxv	3.287 (10)	Ag1—Ag2^xxviii	3.178 (10)
Se1—Ag2^xxvii	3.287 (10)	Ag1—Ag2^xx	3.707 (10)
Se1—Ag2^xv	2.985 (11)	Ag1—Ag2^xxii	3.207 (10)
Se1—Ag2^xvii	2.985 (11)	Ag2—Ag2ⁱⁱ	3.634 (15)
Se1—Ag2^xxviii	3.287 (10)	Ag2—Ag2^iv	2.534 (14)
Se1—Ag2^xxix	3.287 (10)	Ag2—Ag2^vii	2.636 (15)
Se1—Ag2^xxii	2.635 (10)	Ag2—Ag2^viii	2.605 (14)
Se2—Se2^xxx	3.848 (2)	Ag2—Ag2^x	3.634 (15)
Se2—Se2^xxxi	3.927 (2)	Ag2—Ag2^xx	2.605 (14)
Se2—Se2^xxxii	3.848 (2)	Ag2—Ag2^xxii	2.534 (14)

Selected bond lengths (Å) for (250K) top

I—Ag1	3.732 (12)	Se2—Ag1^xxix	2.650 (13)
I—Ag1ⁱ	3.732 (12)	Se2—Ag1^xxx	2.650 (13)
I—Ag1ⁱⁱ	3.732 (12)	Se2—Ag1^xxxi	2.650 (13)
I—Ag1ⁱⁱⁱ	3.732 (12)	Se2—Ag1^xxxii	2.650 (13)
I—Ag1^iv	3.732 (12)	Se2—Ag2^xxvii	2.75 (2)
I—Ag1^v	3.732 (12)	Se2—Ag2^xxviii	2.75 (2)
I—Ag1^vi	3.732 (12)	Se2—Ag2^xxix	2.75 (2)
I—Ag1^vii	3.732 (12)	Se2—Ag2^xxx	2.75 (2)
I—Ag1^viii	3.732 (12)	Se2—Ag2^xxxi	2.75 (2)
I—Ag1^ix	3.732 (12)	Se2—Ag2^xxxii	2.75 (2)
I—Ag1^x	3.732 (12)	Ge—Ag1^xxxiii	3.923 (12)
I—Ag1^xi	3.732 (12)	Ge—Ag1^xxxiv	3.923 (12)
I—Ag2	2.58 (3)	Ge—Ag1^xii	3.923 (12)
I—Ag2ⁱ	2.58 (3)	Ge—Ag1^xxvii	3.923 (12)
I—Ag2ⁱⁱ	2.58 (3)	Ge—Ag1^xxxv	3.923 (12)
I—Ag2ⁱⁱⁱ	2.58 (3)	Ge—Ag1^xxxvi	3.923 (12)
I—Ag2^iv	2.58 (3)	Ge—Ag1^xxxvii	3.923 (12)
I—Ag2^v	2.58 (3)	Ge—Ag1^xxxviii	3.923 (12)
I—Ag2^vi	2.58 (3)	Ge—Ag1^xv	3.923 (12)
I—Ag2^vii	2.58 (3)	Ge—Ag1^xxviii	3.923 (12)
I—Ag2^viii	2.58 (3)	Ge—Ag1^xxix	3.923 (12)
I—Ag2^ix	2.58 (3)	Ge—Ag1^xiv	3.923 (12)
I—Ag2^x	2.58 (3)	Ge—Ag1^xxx	3.923 (12)
I—Ag2^xi	2.58 (3)	Ge—Ag1^xvi	3.923 (12)
Se1—Se1^xii	0.684 (14)	Ge—Ag1^xxxix	3.923 (12)
Se1—Se1^xiii	0.684 (14)	Ge—Ag1^xl	3.923 (12)
Se1—Se1^xiv	0.684 (14)	Ge—Ag1^xli	3.923 (12)
Se1—Ag1	2.117 (17)	Ge—Ag1^xlii	3.923 (12)
Se1—Ag1^xii	2.624 (17)	Ge—Ag1^xxxi	3.923 (12)
Se1—Ag1ⁱⁱ	2.117 (17)	Ge—Ag1^xix	3.923 (12)
Se1—Ag1^xiii	2.177 (17)	Ge—Ag1^xx	3.923 (12)
Se1—Ag1^xv	2.624 (17)	Ge—Ag1^xxxii	3.923 (12)
Se1—Ag1^xiv	2.624 (17)	Ge—Ag1^xliii	3.923 (12)
Se1—Ag1^xvi	2.624 (17)	Ge—Ag1^xliv	3.923 (12)
Se1—Ag1^xvii	2.177 (17)	Ag1—Ag1ⁱⁱ	3.140 (18)
Se1—Ag1^xviii	2.177 (17)	Ag1—Ag1^xiii	0.377 (16)
Se1—Ag1^xix	2.624 (17)	Ag1—Ag1^xv	3.516 (18)
Se1—Ag1^xx	2.624 (17)	Ag1—Ag1^xvi	3.344 (18)
Se1—Ag1^xi	2.117 (17)	Ag1—Ag1^xvii	3.344 (18)
Se1—Ag2	2.66 (2)	Ag1—Ag1^xviii	3.344 (18)
Se1—Ag2^xii	3.26 (2)	Ag1—Ag1^xix	3.344 (18)
Se1—Ag2ⁱⁱ	2.66 (2)	Ag1—Ag1^xx	3.516 (18)
Se1—Ag2^xiii	2.98 (2)	Ag1—Ag1^xi	3.140 (18)
Se1—Ag2^xv	3.26 (2)	Ag1—Ag2	1.19 (3)
Se1—Ag2^xiv	3.26 (2)	Ag1—Ag2ⁱⁱ	3.05 (2)
Se1—Ag2^xvi	3.26 (2)	Ag1—Ag2^xiii	1.55 (3)
Se1—Ag2^xvii	2.98 (2)	Ag1—Ag2^iv	3.56 (2)
Se1—Ag2^xviii	2.98 (2)	Ag1—Ag2^xvi	3.36 (2)
Se1—Ag2^xix	3.26 (2)	Ag1—Ag2^xlv	3.83 (2)
Se1—Ag2^xx	3.26 (2)	Ag1—Ag2^xlvi	3.83 (2)
Se1—Ag2^xi	2.66 (2)	Ag1—Ag2^xix	3.36 (2)
Se2—Se2^xxi	3.876 (5)	Ag1—Ag2^x	3.56 (2)
Se2—Se2^xxii	3.920 (5)	Ag1—Ag2^xi	3.05 (2)
Se2—Se2^xxiii	3.876 (5)	Ag2—Ag2ⁱ	3.65 (4)
Se2—Se2^xxiv	3.920 (5)	Ag2—Ag2ⁱⁱ	2.52 (3)
Se2—Se2^xxv	3.876 (5)	Ag2—Ag2^xiii	2.64 (4)
Se2—Se2^xxvi	3.920 (5)	Ag2—Ag2^iv	2.63 (3)
Se2—Ge	2.374 (4)	Ag2—Ag2^v	3.65 (4)
Se2—Ag1^xxvii	2.650 (13)	Ag2—Ag2^x	2.63 (3)
Se2—Ag1^xxviii	2.650 (13)	Ag2—Ag2^xi	2.52 (3)

Selected bond lengths (Å) for (325K) top

I—Ag1	3.9148 (3)	Se2—Se2^xxviii	3.837 (3)
I—Ag1ⁱ	3.9148 (3)	Se2—Se2^xxix	3.966 (3)
I—Ag1ⁱⁱ	3.9148 (3)	Se2—Se2^xxx	3.837 (3)
I—Ag1ⁱⁱⁱ	3.9148 (3)	Se2—Se2^xxxi	3.966 (3)
I—Ag1^iv	3.9148 (3)	Se2—Ge	2.3495 (18)
I—Ag1^v	3.9148 (3)	Se2—Ag1^xxxii	2.602 (3)
I—Ag1^vi	3.9148 (3)	Se2—Ag1^xxxiii	2.602 (3)
I—Ag1^vii	3.9148 (3)	Se2—Ag1^xxxiv	2.602 (3)
I—Ag1^viii	3.9148 (3)	Se2—Ag2^xxxii	2.761 (10)
I—Ag1^ix	3.9148 (3)	Se2—Ag2^xxxiii	2.761 (10)
I—Ag1^x	3.9148 (3)	Se2—Ag2^xxxv	2.761 (10)
I—Ag1^xi	3.9148 (3)	Se2—Ag2^xxxiv	2.761 (10)
I—Ag2	2.578 (8)	Se2—Ag2^xxxvi	2.761 (10)
I—Ag2ⁱⁱ	2.578 (8)	Se2—Ag2^xxxvii	2.761 (10)
I—Ag2^iv	2.578 (8)	Ge—Ag1^xxxviii	3.9148 (3)
I—Ag2^xii	2.578 (8)	Ge—Ag1^xxxix	3.9148 (3)
I—Ag2^vi	2.578 (8)	Ge—Ag1^xviii	3.9148 (3)
I—Ag2^xiii	2.578 (8)	Ge—Ag1^xxxii	3.9148 (3)
I—Ag2^viii	2.578 (8)	Ge—Ag1^xl	3.9148 (3)
I—Ag2^x	2.578 (8)	Ge—Ag1^xli	3.9148 (3)
I—Ag2^xiv	2.578 (8)	Ge—Ag1^xxi	3.9148 (3)
I—Ag2^xv	2.578 (8)	Ge—Ag1^xxxiii	3.9148 (3)
I—Ag2^xvi	2.578 (8)	Ge—Ag1^xxxiv	3.9148 (3)
I—Ag2^xvii	2.578 (8)	Ge—Ag1^xxii	3.9148 (3)
Se1—Se1^xviii	0.597 (9)	Ge—Ag1^xlii	3.9148 (3)
Se1—Se1^xix	0.597 (9)	Ge—Ag1^xliii	3.9148 (3)
Se1—Se1^xx	0.597 (9)	Ag1—Ag1^iv	3.438 (4)
Se1—Ag1	2.240 (8)	Ag1—Ag1^xxi	3.438 (4)
Se1—Ag1^xviii	2.659 (8)	Ag1—Ag1^xxii	3.438 (4)
Se1—Ag1^iv	2.240 (8)	Ag1—Ag1^xi	3.438 (4)
Se1—Ag1^xxi	2.659 (8)	Ag1—Ag2	1.356 (9)
Se1—Ag1^xxii	2.659 (8)	Ag1—Ag2^iv	3.244 (13)
Se1—Ag1^xi	2.240 (8)	Ag1—Ag2^xix	1.356 (9)
Se1—Ag2	2.713 (15)	Ag1—Ag2^vi	3.648 (12)
Se1—Ag2^xviii	3.233 (15)	Ag1—Ag2^xxii	3.244 (13)
Se1—Ag2^iv	2.713 (15)	Ag1—Ag2^xliv	3.648 (12)
Se1—Ag2^xix	2.990 (14)	Ag1—Ag2^xlv	3.648 (12)
Se1—Ag2^xxi	3.233 (15)	Ag1—Ag2^xxiv	3.244 (13)
Se1—Ag2^xx	3.233 (15)	Ag1—Ag2^xvi	3.648 (12)
Se1—Ag2^xxii	3.233 (15)	Ag1—Ag2^xvii	3.244 (13)
Se1—Ag2^xi	2.990 (14)	Ag2—Ag2ⁱⁱ	3.645 (12)
Se1—Ag2^xxiii	2.990 (14)	Ag2—Ag2^iv	2.527 (17)
Se1—Ag2^xxiv	3.233 (15)	Ag2—Ag2^xix	2.648 (12)
Se1—Ag2^xxv	3.233 (15)	Ag2—Ag2^vi	2.628 (17)
Se1—Ag2^xvii	2.713 (15)	Ag2—Ag2^xiii	3.645 (12)
Se2—Se2^xxvi	3.837 (3)	Ag2—Ag2^xvi	2.628 (17)
Se2—Se2^xxvii	3.966 (3)	Ag2—Ag2^xvii	2.527 (17)

Selected bond lengths (Å) for (375K) top

I—Ag1	3.6439 (5)	Se2—Ag1^xxix	2.605 (4)
I—Ag1ⁱ	3.6439 (5)	Se2—Ag1^xxx	2.605 (4)
I—Ag1ⁱⁱ	3.6439 (5)	Se2—Ag1^xxxi	2.605 (4)
I—Ag1ⁱⁱⁱ	3.6439 (5)	Se2—Ag1^xxxii	2.605 (4)
I—Ag1^iv	3.6439 (5)	Se2—Ag2^xxvii	2.890 (13)
I—Ag1^v	3.6439 (5)	Se2—Ag2^xxviii	2.890 (13)
I—Ag1^vi	3.6439 (5)	Se2—Ag2^xxix	2.890 (13)
I—Ag1^vii	3.6439 (5)	Se2—Ag2^xxx	2.890 (13)
I—Ag1^viii	3.6439 (5)	Se2—Ag2^xxxi	2.890 (13)
I—Ag1^ix	3.6439 (5)	Se2—Ag2^xxxii	2.890 (13)
I—Ag1^x	3.6439 (5)	Ge—Ag1^xxxiii	3.9249 (4)
I—Ag1^xi	3.6439 (5)	Ge—Ag1^xxxiv	3.9249 (4)
I—Ag2	2.407 (15)	Ge—Ag1^xii	3.9249 (4)
I—Ag2ⁱ	2.407 (15)	Ge—Ag1^xxvii	3.9249 (4)
I—Ag2ⁱⁱ	2.407 (15)	Ge—Ag1^xxxv	3.9249 (4)
I—Ag2ⁱⁱⁱ	2.407 (15)	Ge—Ag1^xxxvi	3.9249 (4)
I—Ag2^iv	2.407 (15)	Ge—Ag1^xxxvii	3.9249 (4)
I—Ag2^v	2.407 (15)	Ge—Ag1^xxxviii	3.9249 (4)
I—Ag2^vi	2.407 (15)	Ge—Ag1^xv	3.9249 (4)
I—Ag2^vii	2.407 (15)	Ge—Ag1^xxviii	3.9249 (4)
I—Ag2^viii	2.407 (15)	Ge—Ag1^xxix	3.9249 (4)
I—Ag2^ix	2.407 (15)	Ge—Ag1^xiv	3.9249 (4)
I—Ag2^x	2.407 (15)	Ge—Ag1^xxx	3.9249 (4)
I—Ag2^xi	2.407 (15)	Ge—Ag1^xvi	3.9249 (4)
Se1—Se1^xii	0.47 (2)	Ge—Ag1^xxxix	3.9249 (4)
Se1—Se1^xiii	0.47 (2)	Ge—Ag1^xl	3.9249 (4)
Se1—Se1^xiv	0.47 (2)	Ge—Ag1^xli	3.9249 (4)
Se1—Ag1	2.289 (16)	Ge—Ag1^xlii	3.9249 (4)
Se1—Ag1^xii	2.648 (16)	Ge—Ag1^xxxi	3.9249 (4)
Se1—Ag1ⁱⁱ	2.289 (16)	Ge—Ag1^xix	3.9249 (4)
Se1—Ag1^xiii	2.345 (16)	Ge—Ag1^xx	3.9249 (4)
Se1—Ag1^xv	2.648 (16)	Ge—Ag1^xxxii	3.9249 (4)
Se1—Ag1^xiv	2.648 (16)	Ge—Ag1^xliii	3.9249 (4)
Se1—Ag1^xvi	2.648 (16)	Ge—Ag1^xliv	3.9249 (4)
Se1—Ag1^xvii	2.345 (16)	Ag1—Ag1ⁱⁱ	3.201 (5)
Se1—Ag1^xviii	2.345 (16)	Ag1—Ag1^xiii	0.5448
Se1—Ag1^xix	2.648 (16)	Ag1—Ag1^xv	3.746 (5)
Se1—Ag1^xx	2.648 (16)	Ag1—Ag1^xvi	3.505 (5)
Se1—Ag1^xi	2.289 (16)	Ag1—Ag1^xvii	3.505 (5)
Se1—Ag2	2.786 (17)	Ag1—Ag1^xviii	3.505 (5)
Se1—Ag2^xii	3.200 (17)	Ag1—Ag1^xix	3.505 (5)
Se1—Ag2ⁱⁱ	2.786 (17)	Ag1—Ag1^xx	3.746 (5)
Se1—Ag2^xiii	3.030 (18)	Ag1—Ag1^xi	3.201 (5)
Se1—Ag2^xv	3.200 (17)	Ag1—Ag2	1.242 (15)
Se1—Ag2^xiv	3.200 (17)	Ag1—Ag2ⁱⁱ	2.957 (9)
Se1—Ag2^xvi	3.200 (17)	Ag1—Ag2^xiii	1.782 (15)
Se1—Ag2^xvii	3.030 (18)	Ag1—Ag2^iv	3.455 (10)
Se1—Ag2^xviii	3.030 (18)	Ag1—Ag2^xvi	3.406 (9)
Se1—Ag2^xix	3.200 (17)	Ag1—Ag2^xlv	3.869 (10)
Se1—Ag2^xx	3.200 (17)	Ag1—Ag2^xlvi	3.869 (10)
Se1—Ag2^xi	2.786 (17)	Ag1—Ag2^xix	3.406 (9)
Se2—Se2^xxi	3.823 (2)	Ag1—Ag2^x	3.455 (10)
Se2—Se2^xxii	3.985 (2)	Ag1—Ag2^xi	2.957 (9)
Se2—Se2^xxiii	3.823 (2)	Ag2—Ag2ⁱ	3.41 (2)
Se2—Se2^xxiv	3.985 (2)	Ag2—Ag2ⁱⁱ	2.249 (15)
Se2—Se2^xxv	3.823 (2)	Ag2—Ag2^xiii	3.00 (2)
Se2—Se2^xxvi	3.985 (2)	Ag2—Ag2^iv	2.560 (15)
Se2—Ge	2.3409 (16)	Ag2—Ag2^v	3.41 (2)
Se2—Ag1^xxvii	2.605 (4)	Ag2—Ag2^x	2.560 (15)
Se2—Ag1^xxviii	2.605 (4)	Ag2—Ag2^xi	2.249 (15)

Selected bond lengths (Å) for (425K) top

I—Ag1	3.8103 (3)	Se2—Ag1^xxix	2.584 (3)
I—Ag1ⁱ	3.8103 (3)	Se2—Ag1^xxx	2.584 (3)
I—Ag1ⁱⁱ	3.8103 (3)	Se2—Ag1^xxxi	2.584 (3)
I—Ag1ⁱⁱⁱ	3.8103 (3)	Se2—Ag1^xxxii	2.584 (3)
I—Ag1^iv	3.8103 (3)	Se2—Ag2^xxvii	2.923 (14)
I—Ag1^v	3.8103 (3)	Se2—Ag2^xxviii	2.923 (14)
I—Ag1^vi	3.8103 (3)	Se2—Ag2^xxix	2.923 (14)
I—Ag1^vii	3.8103 (3)	Se2—Ag2^xxx	2.923 (14)
I—Ag1^viii	3.8103 (3)	Se2—Ag2^xxxi	2.923 (14)
I—Ag1^ix	3.8103 (3)	Se2—Ag2^xxxii	2.923 (14)
I—Ag1^x	3.8103 (3)	Ge—Ag1^xxxiii	3.9194 (3)
I—Ag1^xi	3.8103 (3)	Ge—Ag1^xxxiv	3.9194 (3)
I—Ag2	2.411 (13)	Ge—Ag1^xii	3.9194 (3)
I—Ag2ⁱ	2.411 (13)	Ge—Ag1^xxvii	3.9194 (3)
I—Ag2ⁱⁱ	2.411 (13)	Ge—Ag1^xxxv	3.9194 (3)
I—Ag2ⁱⁱⁱ	2.411 (13)	Ge—Ag1^xxxvi	3.9194 (3)
I—Ag2^iv	2.411 (13)	Ge—Ag1^xxxvii	3.9194 (3)
I—Ag2^v	2.411 (13)	Ge—Ag1^xxxviii	3.9194 (3)
I—Ag2^vi	2.411 (13)	Ge—Ag1^xv	3.9194 (3)
I—Ag2^vii	2.411 (13)	Ge—Ag1^xxviii	3.9194 (3)
I—Ag2^viii	2.411 (13)	Ge—Ag1^xxix	3.9194 (3)
I—Ag2^ix	2.411 (13)	Ge—Ag1^xiv	3.9194 (3)
I—Ag2^x	2.411 (13)	Ge—Ag1^xxx	3.9194 (3)
I—Ag2^xi	2.411 (13)	Ge—Ag1^xvi	3.9194 (3)
Se1—Se1^xii	0.4172	Ge—Ag1^xxxix	3.9194 (3)
Se1—Se1^xiii	0.4172	Ge—Ag1^xl	3.9194 (3)
Se1—Se1^xiv	0.4172	Ge—Ag1^xli	3.9194 (3)
Se1—Ag1	2.331 (4)	Ge—Ag1^xlii	3.9194 (3)
Se1—Ag1^xii	2.635 (4)	Ge—Ag1^xxxi	3.9194 (3)
Se1—Ag1ⁱⁱ	2.331 (4)	Ge—Ag1^xix	3.9194 (3)
Se1—Ag1^xiii	2.351 (4)	Ge—Ag1^xx	3.9194 (3)
Se1—Ag1^xv	2.635 (4)	Ge—Ag1^xxxii	3.9194 (3)
Se1—Ag1^xiv	2.635 (4)	Ge—Ag1^xliii	3.9194 (3)
Se1—Ag1^xvi	2.635 (4)	Ge—Ag1^xliv	3.9194 (3)
Se1—Ag1^xvii	2.351 (4)	Ag1—Ag1ⁱⁱ	3.395 (4)
Se1—Ag1^xviii	2.351 (4)	Ag1—Ag1^xiii	0.216
Se1—Ag1^xix	2.635 (4)	Ag1—Ag1^xv	3.611 (4)
Se1—Ag1^xx	2.635 (4)	Ag1—Ag1^xvi	3.508 (4)
Se1—Ag1^xi	2.331 (4)	Ag1—Ag1^xvii	3.508 (4)
Se1—Ag2	2.769 (14)	Ag1—Ag1^xviii	3.508 (4)
Se1—Ag2^xii	3.135 (14)	Ag1—Ag1^xix	3.508 (4)
Se1—Ag2ⁱⁱ	2.769 (14)	Ag1—Ag1^xx	3.611 (4)
Se1—Ag2^xiii	2.987 (14)	Ag1—Ag1^xi	3.395 (4)
Se1—Ag2^xv	3.135 (14)	Ag1—Ag2	1.399 (13)
Se1—Ag2^xiv	3.135 (14)	Ag1—Ag2ⁱⁱ	3.053 (14)
Se1—Ag2^xvi	3.135 (14)	Ag1—Ag2^xiii	1.615 (13)
Se1—Ag2^xvii	2.987 (14)	Ag1—Ag2^iv	3.615 (14)
Se1—Ag2^xviii	2.987 (14)	Ag1—Ag2^xvi	3.231 (14)
Se1—Ag2^xix	3.135 (14)	Ag1—Ag2^xlv	3.779 (14)
Se1—Ag2^xx	3.135 (14)	Ag1—Ag2^xlvi	3.779 (14)
Se1—Ag2^xi	2.769 (14)	Ag1—Ag2^xix	3.231 (14)
Se2—Se2^xxi	3.8249 (19)	Ag1—Ag2^x	3.615 (14)
Se2—Se2^xxii	3.9900 (19)	Ag1—Ag2^xi	3.053 (14)
Se2—Se2^xxiii	3.8249 (19)	Ag2—Ag2ⁱ	3.418 (19)
Se2—Se2^xxiv	3.9900 (19)	Ag2—Ag2ⁱⁱ	2.169 (19)
Se2—Se2^xxv	3.8249 (19)	Ag2—Ag2^xiii	3.004 (19)
Se2—Se2^xxvi	3.9900 (19)	Ag2—Ag2^iv	2.642 (19)
Se2—Ge	2.3423 (13)	Ag2—Ag2^v	3.418 (19)
Se2—Ag1^xxvii	2.584 (3)	Ag2—Ag2^x	2.642 (19)
Se2—Ag1^xxviii	2.584 (3)	Ag2—Ag2^xi	2.169 (19)

Selected bond lengths (Å) for (475K) top

I—Ag1	3.6680 (6)	Se2—Ag1^xxix	2.610 (5)
I—Ag1ⁱ	3.6680 (6)	Se2—Ag1^xxx	2.610 (5)
I—Ag1ⁱⁱ	3.6680 (6)	Se2—Ag1^xxxi	2.610 (5)
I—Ag1ⁱⁱⁱ	3.6680 (6)	Se2—Ag1^xxxii	2.610 (5)
I—Ag1^iv	3.6680 (6)	Se2—Ag2^xxvii	2.90 (2)
I—Ag1^v	3.6680 (6)	Se2—Ag2^xxviii	2.90 (2)
I—Ag1^vi	3.6680 (6)	Se2—Ag2^xxix	2.90 (2)
I—Ag1^vii	3.6680 (6)	Se2—Ag2^xxx	2.90 (2)
I—Ag1^viii	3.6680 (6)	Se2—Ag2^xxxi	2.90 (2)
I—Ag1^ix	3.6680 (6)	Se2—Ag2^xxxii	2.90 (2)
I—Ag1^x	3.6680 (6)	Ge—Ag1^xxxiii	3.9319 (5)
I—Ag1^xi	3.6680 (6)	Ge—Ag1^xxxiv	3.9319 (5)
I—Ag2	2.403 (19)	Ge—Ag1^xii	3.9319 (5)
I—Ag2ⁱ	2.403 (19)	Ge—Ag1^xxvii	3.9319 (5)
I—Ag2ⁱⁱ	2.403 (19)	Ge—Ag1^xxxv	3.9319 (5)
I—Ag2ⁱⁱⁱ	2.403 (19)	Ge—Ag1^xxxvi	3.9319 (5)
I—Ag2^iv	2.403 (19)	Ge—Ag1^xxxvii	3.9319 (5)
I—Ag2^v	2.403 (19)	Ge—Ag1^xxxviii	3.9319 (5)
I—Ag2^vi	2.403 (19)	Ge—Ag1^xv	3.9319 (5)
I—Ag2^vii	2.403 (19)	Ge—Ag1^xxviii	3.9319 (5)
I—Ag2^viii	2.403 (19)	Ge—Ag1^xxix	3.9319 (5)
I—Ag2^ix	2.403 (19)	Ge—Ag1^xiv	3.9319 (5)
I—Ag2^x	2.403 (19)	Ge—Ag1^xxx	3.9319 (5)
I—Ag2^xi	2.403 (19)	Ge—Ag1^xvi	3.9319 (5)
Se1—Se1^xii	0.172	Ge—Ag1^xxxix	3.9319 (5)
Se1—Se1^xiii	0.172	Ge—Ag1^xl	3.9319 (5)
Se1—Se1^xiv	0.172	Ge—Ag1^xli	3.9319 (5)
Se1—Ag1	2.541 (7)	Ge—Ag1^xlii	3.9319 (5)
Se1—Ag1^xii	2.411 (7)	Ge—Ag1^xxxi	3.9319 (5)
Se1—Ag1ⁱⁱ	2.541 (7)	Ge—Ag1^xix	3.9319 (5)
Se1—Ag1^xiii	2.523 (7)	Ge—Ag1^xx	3.9319 (5)
Se1—Ag1^xv	2.411 (7)	Ge—Ag1^xxxii	3.9319 (5)
Se1—Ag1^xiv	2.411 (7)	Ge—Ag1^xliii	3.9319 (5)
Se1—Ag1^xvi	2.411 (7)	Ge—Ag1^xliv	3.9319 (5)
Se1—Ag1^xvii	2.523 (7)	Ag1—Ag1ⁱⁱ	3.218 (7)
Se1—Ag1^xviii	2.523 (7)	Ag1—Ag1^xiii	0.5129
Se1—Ag1^xix	2.411 (7)	Ag1—Ag1^xv	3.731 (7)
Se1—Ag1^xx	2.411 (7)	Ag1—Ag1^xvi	3.503 (7)
Se1—Ag1^xi	2.541 (7)	Ag1—Ag1^xvii	3.503 (7)
Se1—Ag2	3.15 (2)	Ag1—Ag1^xviii	3.503 (7)
Se1—Ag2^xii	3.00 (2)	Ag1—Ag1^xix	3.503 (7)
Se1—Ag2ⁱⁱ	3.15 (2)	Ag1—Ag1^xx	3.731 (7)
Se1—Ag2^xiii	3.07 (2)	Ag1—Ag1^xi	3.218 (7)
Se1—Ag2^xv	3.00 (2)	Ag1—Ag2	1.270 (19)
Se1—Ag2^xiv	3.00 (2)	Ag1—Ag2ⁱⁱ	2.97 (2)
Se1—Ag2^xvi	3.00 (2)	Ag1—Ag2^xiii	1.779 (19)
Se1—Ag2^xvii	3.07 (2)	Ag1—Ag2^iv	3.47 (2)
Se1—Ag2^xviii	3.07 (2)	Ag1—Ag2^xvi	3.40 (2)
Se1—Ag2^xix	3.00 (2)	Ag1—Ag2^xlv	3.86 (2)
Se1—Ag2^xx	3.00 (2)	Ag1—Ag2^xlvi	3.86 (2)
Se1—Ag2^xi	3.15 (2)	Ag1—Ag2^xix	3.40 (2)
Se2—Se2^xxi	3.838 (2)	Ag1—Ag2^x	3.47 (2)
Se2—Se2^xxii	3.985 (2)	Ag1—Ag2^xi	2.97 (2)
Se2—Se2^xxiii	3.838 (2)	Ag2—Ag2ⁱ	3.40 (3)
Se2—Se2^xxiv	3.985 (2)	Ag2—Ag2ⁱⁱ	2.24 (3)
Se2—Se2^xxv	3.838 (2)	Ag2—Ag2^xiii	3.02 (3)
Se2—Se2^xxvi	3.985 (2)	Ag2—Ag2^iv	2.56 (3)
Se2—Ge	2.3503 (14)	Ag2—Ag2^v	3.40 (3)
Se2—Ag1^xxvii	2.610 (5)	Ag2—Ag2^x	2.56 (3)
Se2—Ag1^xxviii	2.610 (5)	Ag2—Ag2^xi	2.24 (3)

Format		BIBTeX
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Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text