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DOE OSTI2020

Materials Data on CsRb3 by Materials Project

CsRb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. All Cs–Rb bond lengths are 5.01 Å. There are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent Rb atoms. All Rb–Rb bond lengths are 5.01 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Cs2Sn(HO2)6 by Materials Project

Cs2Sn(HO2)6 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to six equivalent O atoms. There are three shorter (3.10 Å) and three longer (3.35 Å) Cs–O bond lengths. Sn is bonded in an octahedral geometry to six equivalent O atoms. All Sn–O bond lengths are 2.14 Å. H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Sn and one H atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Cs and one H atom.

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Materials Data on CsRe2OsSe4Cl3 by Materials Project

CsRe2OsSe4Cl3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.81–3.84 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted cuboctahedral geometry to six Se2- and six Cl1- atoms. There are a spread of Cs–Se bond distances ranging from 3.97–4.01 Å. There are a spread of Cs–Cl bond distances ranging from 4.20–4.24 Å. There are four inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two Os2-, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.65 Å. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the second Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two Os2-, four Se2-, and one Cl1- atom. There are one shorter (2.65 Å) and one longer (2.66 Å) Re–Os bond lengths. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the third Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two Os2-, four Se2-, and one Cl1- atom. There are one shorter (2.65 Å) and one longer (2.66 Å) Re–Os bond lengths. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the fourth Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two Os2-, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.65 Å. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 1-coordinate geometry to four Re6+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.51–2.53 Å. The Os–Cl bond length is 2.41 Å. In the second Os2- site, Os2- is bonded in a 1-coordinate geometry to four Re6+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.51–2.53 Å. The Os–Cl bond length is 2.41 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 9-coordinate geometry to two Re6+ and one Os2- atom. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to two Re6+ and one Os2- atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. In the seventh Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. In the eighth Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Os2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re6+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re6+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re6+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Os2- atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re6+ atom.

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Materials Data on CsTlO3 by Materials Project

CsTlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent TlO6 octahedra. All Cs–O bond lengths are 3.21 Å. Tl is bonded to six equivalent O atoms to form TlO6 octahedra that share corners with six equivalent TlO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–O bond lengths are 2.27 Å. O is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted edge, face, and corner-sharing OCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on Cs5Na(W2N5)2 by Materials Project

Cs5Na(W2N5)2 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 3.23–3.69 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Cs–N bond distances ranging from 3.24–3.57 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to eight N3- atoms. There are a spread of Cs–N bond distances ranging from 3.48–3.74 Å. Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four WN4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 Å) Na–N bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra and corners with three WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.93 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra and corners with three WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.92 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Na1+, and one W6+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one W6+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to three Cs1+ and two equivalent W6+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two Cs1+ and two equivalent W6+ atoms. In the fifth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two W6+ atoms.

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Materials Data on Cs3FeMo4O15 by Materials Project

Cs3Mo4FeO15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.66 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.51 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.71 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.53 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mo–O bond distances ranging from 1.74–1.88 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of Mo–O bond distances ranging from 1.75–1.90 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.04 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+, one Mo6+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo6+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Mo6+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Mo6+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Mo6+, and one Fe3+ atom.

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Materials Data on CsLaO3 by Materials Project

CsLaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent LaO6 octahedra. All Cs–O bond lengths are 3.37 Å. La is bonded to six equivalent O atoms to form LaO6 octahedra that share corners with six equivalent LaO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All La–O bond lengths are 2.38 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent La atoms.

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Materials Data on CsNaO3 by Materials Project

NaCsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one sodium molecule and one CsO3 framework. In the CsO3 framework, Cs is bonded to six equivalent O atoms to form corner-sharing CsO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–O bond lengths are 2.22 Å. O is bonded in a linear geometry to two equivalent Cs atoms.

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Materials Data on CsK3 by Materials Project

CsK3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to eight equivalent K atoms. All Cs–K bond lengths are 4.77 Å. There are two inequivalent K sites. In the first K site, K is bonded in a distorted body-centered cubic geometry to four equivalent Cs and four equivalent K atoms. All K–K bond lengths are 4.77 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms.

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Materials Data on CsTlCl3 by Materials Project

CsTlCl3 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Cl atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight TlCl6 octahedra. All Cs–Cl bond lengths are 4.02 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Cl atoms to form TlCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 3.03 Å. In the second Tl site, Tl is bonded to six equivalent Cl atoms to form TlCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.64 Å. Cl is bonded to four equivalent Cs and two Tl atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on CsGe by Materials Project

GeCs crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to seven equivalent Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.80–4.26 Å. Ge is bonded in a 9-coordinate geometry to seven equivalent Cs and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å.

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Materials Data on Cs3Si by Materials Project

Cs3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two Cs3Si ribbons oriented in the (0, 0, 1) direction. Cs is bonded in a water-like geometry to two equivalent Si atoms. Both Cs–Si bond lengths are 3.78 Å. Si is bonded in a 6-coordinate geometry to six equivalent Cs atoms.

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Materials Data on Cs6Cr2O7 by Materials Project

Cs6Cr2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.65 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.59 Å. Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.79–1.88 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four Cs1+ and two equivalent Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Cr4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Cr4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to six Cs1+ and one Cr4+ atom.

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Materials Data on CsTmH3 by Materials Project

CsTmH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent H atoms to form CsH12 cuboctahedra that share corners with twelve equivalent CsH12 cuboctahedra, faces with six equivalent CsH12 cuboctahedra, and faces with eight equivalent TmH6 octahedra. All Cs–H bond lengths are 3.15 Å. Tm is bonded to six equivalent H atoms to form TmH6 octahedra that share corners with six equivalent TmH6 octahedra and faces with eight equivalent CsH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–H bond lengths are 2.23 Å. H is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tm atoms.

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Materials Data on CsEuO3 by Materials Project

CsEuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent EuO6 octahedra. All Cs–O bond lengths are 3.25 Å. Eu is bonded to six equivalent O atoms to form EuO6 octahedra that share corners with six equivalent EuO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–O bond lengths are 2.30 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Eu atoms.

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Materials Data on Cs3LaBr6 by Materials Project

Cs3LaBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.64–4.03 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.79–4.18 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.66–4.06 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of La–Br bond distances ranging from 2.94–2.98 Å. In the second La3+ site, La3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of La–Br bond distances ranging from 2.93–2.97 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one La3+ atom. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom.

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Materials Data on Cs4Au6S5 by Materials Project

Cs4Au6S5 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.56 Å) and three longer (4.17 Å) Cs–S bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to four equivalent Au1+ and five S2- atoms. There are two shorter (3.84 Å) and two longer (3.85 Å) Cs–Au bond lengths. There are a spread of Cs–S bond distances ranging from 3.68–4.06 Å. Au1+ is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two S2- atoms. There are one shorter (2.32 Å) and one longer (2.34 Å) Au–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cs1+ and three equivalent Au1+ atoms to form SCs3Au3 octahedra that share corners with three equivalent SCs3Au3 octahedra, corners with six equivalent SCs5Au2 pentagonal bipyramids, and edges with three equivalent SCs5Au2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 67°. In the second S2- site, S2- is bonded to five Cs1+ and two equivalent Au1+ atoms to form distorted SCs5Au2 pentagonal bipyramids that share corners with four equivalent SCs3Au3 octahedra, corners with ten equivalent SCs5Au2 pentagonal bipyramids, edges with two equivalent SCs3Au3 octahedra, and faces with two equivalent SCs5Au2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–33°.

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Materials Data on Cs3SbSe3 by Materials Project

Cs3SbSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are three shorter (3.63 Å) and three longer (3.83 Å) Cs–Se bond lengths. In the second Cs1+ site, Cs1+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing CsSe6 octahedra. The corner-sharing octahedra tilt angles range from 32–64°. There are three shorter (3.91 Å) and three longer (4.15 Å) Cs–Se bond lengths. In the third Cs1+ site, Cs1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing CsSe6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are three shorter (3.65 Å) and three longer (3.77 Å) Cs–Se bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Sb–Se bond lengths are 2.60 Å. Se2- is bonded in a 7-coordinate geometry to six Cs1+ and one Sb3+ atom.

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