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DOE OSTI2020

Materials Data on CsS3 by Materials Project

SSSCs crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+0.33- atoms. There are a spread of Cs–S bond distances ranging from 3.57–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S+0.33- atoms. There are a spread of Cs–S bond distances ranging from 3.60–4.25 Å. There are six inequivalent S+0.33- sites. In the first S+0.33- site, S+0.33- is bonded in a 8-coordinate geometry to six Cs1+ and two S+0.33- atoms. There are one shorter (2.06 Å) and one longer (3.47 Å) S–S bond lengths. In the second S+0.33- site, S+0.33- is bonded in a 6-coordinate geometry to five Cs1+ and two S+0.33- atoms. The S–S bond length is 2.04 Å. In the third S+0.33- site, S+0.33- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two S+0.33- atoms. The S–S bond length is 2.06 Å. In the fourth S+0.33- site, S+0.33- is bonded in a 4-coordinate geometry to two Cs1+ and two S+0.33- atoms. The S–S bond length is 2.11 Å. In the fifth S+0.33- site, S+0.33- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two S+0.33- atoms. The S–S bond length is 2.09 Å. In the sixth S+0.33- site, S+0.33- is bonded in a 5-coordinate geometry to three Cs1+ and two S+0.33- atoms.

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Materials Data on Cs3UF6 by Materials Project

Cs3UF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All Cs–F bond lengths are 2.99 Å. In the second Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Cs–F bond lengths are 2.79 Å. U3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.23 Å) and two longer (2.32 Å) U–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+ and one U3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Cs1+ and one U3+ atom.

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Materials Data on Cs2I4O11 by Materials Project

Cs2O11I4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.31–3.50 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.30–3.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent I5+ atoms. All O–I bond lengths are 2.17 Å. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent I5+ atoms. All O–I bond lengths are 2.15 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.73 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to five O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms.

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Materials Data on CsVOF4 by Materials Project

CsVOF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to three equivalent O2- and nine F1- atoms. There are one shorter (3.45 Å) and two longer (3.73 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 3.11–3.61 Å. V5+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.61 Å. There is one shorter (1.83 Å) and three longer (1.85 Å) V–F bond length. O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one V5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one V5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one V5+ atom.

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Materials Data on Cs3NiCl5 by Materials Project

Cs3NiCl5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are two shorter (3.77 Å) and eight longer (3.90 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.45–3.64 Å. Ni2+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All Ni–Cl bond lengths are 2.24 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Cs1+ atoms to form corner-sharing ClCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Ni2+ atom.

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Materials Data on Cs2Tc2O5 by Materials Project

Cs2Tc2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Cs–O bond lengths are 3.14 Å. In the second Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share corners with four equivalent CsO12 cuboctahedra, faces with four equivalent CsO12 cuboctahedra, and faces with eight equivalent TcO5 square pyramids. There are four shorter (2.79 Å) and eight longer (3.00 Å) Cs–O bond lengths. Tc4+ is bonded to five O2- atoms to form TcO5 square pyramids that share corners with five equivalent TcO5 square pyramids and faces with four equivalent CsO12 cuboctahedra. There are four shorter (1.98 Å) and one longer (2.06 Å) Tc–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Tc4+ atoms. In the second O2- site, O2- is bonded to four equivalent Cs1+ and two equivalent Tc4+ atoms to form a mixture of corner and edge-sharing OCs4Tc2 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on CsHgBr2Cl by Materials Project

CsHgBr2Cl is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to eight equivalent Br1- and four equivalent Cl1- atoms to form CsBr8Cl4 cuboctahedra that share corners with twelve equivalent CsBr8Cl4 cuboctahedra, faces with six equivalent CsBr8Cl4 cuboctahedra, and faces with eight equivalent HgBr4Cl2 octahedra. All Cs–Br bond lengths are 3.94 Å. All Cs–Cl bond lengths are 4.00 Å. Hg2+ is bonded to four equivalent Br1- and two equivalent Cl1- atoms to form HgBr4Cl2 octahedra that share corners with six equivalent HgBr4Cl2 octahedra and faces with eight equivalent CsBr8Cl4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.83 Å. Both Hg–Cl bond lengths are 2.75 Å. Br1- is bonded to four equivalent Cs1+ and two equivalent Hg2+ atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Hg2+ atoms.

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Materials Data on Cs2CoCl4 by Materials Project

Cs2CoCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.65–3.83 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–3.88 Å. Co2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.24 Å) and two longer (2.25 Å) Co–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Co2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Co2+ atom.

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Materials Data on Cs3InF6 by Materials Project

Cs3InF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent InF6 octahedra. All Cs–F bond lengths are 3.52 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.83 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.11 Å. F1- is bonded in a distorted linear geometry to five Cs1+ and one In3+ atom.

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Materials Data on Cs4Na2ScGaF12 by Materials Project

Cs4Na2ScGaF12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.22–3.49 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with three equivalent NaF6 octahedra, faces with three equivalent CsF12 cuboctahedra, a faceface with one ScF6 octahedra, faces with three equivalent NaF6 octahedra, and faces with three equivalent GaF6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cs–F bond distances ranging from 3.18–3.33 Å. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent ScF6 octahedra, faces with three equivalent CsF12 cuboctahedra, and a faceface with one GaF6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (2.28 Å) and three longer (2.41 Å) Na–F bond lengths. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with two equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Sc–F bond lengths are 2.04 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share faces with six equivalent CsF12 cuboctahedra and faces with two equivalent NaF6 octahedra. All Ga–F bond lengths are 1.94 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Sc3+ atom.

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Materials Data on Cs3FeSe3 by Materials Project

Cs3FeSe3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.54–3.68 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.62–3.98 Å. Fe3+ is bonded to four Se2- atoms to form edge-sharing FeSe4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.48 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Fe3+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe3+ atom.

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Materials Data on Cs3InCl6 by Materials Project

Cs3InCl6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Cs–Cl bond lengths are 4.13 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent Cl1- atoms to form CsCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Cl bond lengths are 3.27 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent CsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.55 Å. Cl1- is bonded in a distorted linear geometry to five Cs1+ and one In3+ atom.

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Materials Data on Cs2Bi4Se7 by Materials Project

Cs2Bi4Se7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.58–3.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.61–3.84 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Bi–Se bond distances ranging from 2.83–3.19 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–Se bond distances ranging from 2.89–3.08 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Bi–Se bond distances ranging from 2.82–3.22 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Bi–Se bond distances ranging from 2.87–3.09 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Bi3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Cs1+ and three Bi3+ atoms to form SeCs2Bi3 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with six SeCs2Bi3 trigonal bipyramids, edges with four SeCs3Bi3 octahedra, edges with two equivalent SeCs2Bi3 square pyramids, and edges with two SeCs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the fourth Se2- site, Se2- is bonded to three Cs1+ and three Bi3+ atoms to form distorted SeCs3Bi3 octahedra that share corners with two equivalent SeBi6 octahedra, corners with five SeCs2Bi3 trigonal bipyramids, edges with five SeBi6 octahedra, and edges with two equivalent SeCs2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the fifth Se2- site, Se2- is bonded to two equivalent Cs1+ and three Bi3+ atoms to form distorted SeCs2Bi3 trigonal bipyramids that share corners with three SeBi6 octahedra, corners with four equivalent SeCs2Bi3 square pyramids, an edgeedge with one SeCs2Bi3 square pyramid, and edges with four SeCs2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–41°. In the sixth Se2- site, Se2- is bonded to one Cs1+ and four Bi3+ atoms to form SeCsBi4 trigonal bipyramids that share corners with three equivalent SeCs3Bi3 octahedra, corners with two equivalent SeCs2Bi3 square pyramids, corners with two equivalent SeCsBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, an edgeedge with one SeCs2Bi3 square pyramid, and edges with two equivalent SeCs2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–34°. In the seventh Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with two equivalent SeCs3Bi3 octahedra, a cornercorner with one SeCs2Bi3 square pyramid, a cornercorner with one SeCs2Bi3 trigonal bipyramid, edges with seven SeCs3Bi3 octahedra, edges with two equivalent SeCs2Bi3 square pyramids, and edges with two equivalent SeCsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°.

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Materials Data on CsAg7S4 by Materials Project

CsAg7S4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.67 Å) and four longer (3.70 Å) Cs–S bond lengths. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.69 Å) and four longer (3.76 Å) Cs–S bond lengths. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.42 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–3.14 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.62–2.65 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.66 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and five Ag1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to two Cs1+ and six Ag1+ atoms.

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Materials Data on Cs2Mg2(MoO4)3 by Materials Project

Cs2Mg2(MoO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.60 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.59 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.13 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.12 Å) and three longer (2.14 Å) Mg–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 12–47°. There is one shorter (1.79 Å) and three longer (1.80 Å) Mo–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mg2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to three Cs1+, one Mg2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Cs1+, one Mg2+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Mg2+, and one Mo6+ atom.

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Materials Data on Cs2U(PtSe2)3 by Materials Project

Cs2Pt3USe6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.58 Å) and four longer (3.59 Å) Cs–Se bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.82–4.26 Å. U6+ is bonded in a distorted pentagonal pyramidal geometry to six Se2- atoms. There are four shorter (2.86 Å) and two longer (2.89 Å) U–Se bond lengths. There are two inequivalent Pt+1.33+ sites. In the first Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Pt–Se bond lengths. In the second Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pt–Se bond lengths are 2.49 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+, one U6+, and two Pt+1.33+ atoms. In the second Se2- site, Se2- is bonded to three Cs1+, one U6+, and two equivalent Pt+1.33+ atoms to form a mixture of distorted face, edge, and corner-sharing SeCs3UPt2 octahedra. The corner-sharing octahedra tilt angles range from 28–82°.

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Materials Data on CsLiI2 by Materials Project

CsLiI2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.96–4.06 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 4.01–4.27 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.84 Å) Li–I bond lengths. In the second Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.77–2.84 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three Li1+ atoms. In the second I1- site, I1- is bonded in a distorted water-like geometry to four Cs1+ and two Li1+ atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom. In the fourth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to four Cs1+ and two equivalent Li1+ atoms.

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Materials Data on Cs3ScF6 by Materials Project

Cs3ScF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent ScF6 octahedra. All Cs–F bond lengths are 3.48 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.85 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.04 Å. F1- is bonded in a 2-coordinate geometry to five Cs1+ and one Sc3+ atom.

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