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DOE OSTI2020

Materials Data on Cs2Se5 by Materials Project

Cs2Se5 crystallizes in the orthorhombic P2_12_12_1 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 Se+0.40- atoms. There are a spread of Cs–Se bond distances ranging from 3.76–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+0.40- atoms. There are a spread of Cs–Se bond distances ranging from 3.64–4.04 Å. There are five inequivalent Se+0.40- sites. In the first Se+0.40- site, Se+0.40- is bonded in a 7-coordinate geometry to six Cs1+ and one Se+0.40- atom. The Se–Se bond length is 2.35 Å. In the second Se+0.40- site, Se+0.40- is bonded in a 5-coordinate geometry to three Cs1+ and two Se+0.40- atoms. The Se–Se bond length is 2.40 Å. In the third Se+0.40- site, Se+0.40- is bonded in a 3-coordinate geometry to one Cs1+ and two Se+0.40- atoms. The Se–Se bond length is 2.41 Å. In the fourth Se+0.40- site, Se+0.40- is bonded in a 6-coordinate geometry to four Cs1+ and two Se+0.40- atoms. The Se–Se bond length is 2.36 Å. In the fifth Se+0.40- site, Se+0.40- is bonded in a 6-coordinate geometry to five Cs1+ and one Se+0.40- atom.

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Materials Data on Cs3V2Cl9 by Materials Project

Cs3V2Cl9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent VCl6 octahedra. There are six shorter (3.69 Å) and six longer (3.75 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent VCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent VCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Cl bond distances ranging from 3.67–4.02 Å. V3+ is bonded to six Cl1- atoms to form VCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one VCl6 octahedra. There are three shorter (2.33 Å) and three longer (2.46 Å) V–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent V3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one V3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2LiVO4 by Materials Project

Cs2LiVO4 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 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.26 Å. In the second 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 3.14–3.20 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent VO4 tetrahedra and an edgeedge with one VO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. All V–O bond lengths are 1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Li1+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+, one Li1+, and one V5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+, one Li1+, and one V5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2U(Cl2O)2 by Materials Project

Cs2UO2Cl4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to one O2- and eight equivalent Cl1- atoms. The Cs–O bond length is 3.41 Å. There are a spread of Cs–Cl bond distances ranging from 3.64–3.77 Å. U6+ is bonded in a distorted octahedral geometry to two equivalent O2- and four equivalent Cl1- atoms. Both U–O bond lengths are 1.81 Å. All U–Cl bond lengths are 2.68 Å. O2- is bonded in a single-bond geometry to one Cs1+ and one U6+ atom. Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one U6+ atom.

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Materials Data on Cs3Ru2Cl9 by Materials Project

Cs3Ru2Cl9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent RuCl6 octahedra. There are six shorter (3.63 Å) and six longer (3.76 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent RuCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent RuCl6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Cs–Cl bond distances ranging from 3.63–3.97 Å. Ru3+ is bonded to six Cl1- atoms to form RuCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one RuCl6 octahedra. There are three shorter (2.36 Å) and three longer (2.41 Å) Ru–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Ru3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Ru3+ atom.

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Materials Data on Cs2TlCl5 by Materials Project

Cs2TlCl5 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 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.63–3.82 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.62–3.86 Å. Tl3+ is bonded to six Cl1- atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–Cl bond distances ranging from 2.54–2.84 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Cs1+ and two equivalent Tl3+ atoms to form distorted face-sharing ClCs4Tl2 octahedra. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Tl3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom.

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Materials Data on Cs3Mo2Cl9 by Materials Project

Cs3Mo2Cl9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent MoCl6 octahedra. There are six shorter (3.67 Å) and six longer (3.79 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent MoCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent MoCl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cs–Cl bond distances ranging from 3.66–4.00 Å. Mo3+ is bonded to six Cl1- atoms to form MoCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one MoCl6 octahedra. There are three shorter (2.42 Å) and three longer (2.49 Å) Mo–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Mo3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsS2N(O2F)2 by Materials Project

(CsS2(O2F)2)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one CsS2(O2F)2 framework. In the CsS2(O2F)2 framework, Cs1+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.32 Å. Both Cs–F bond lengths are 3.49 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. Both S–O bond lengths are 1.44 Å. The S–F bond length is 1.64 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.43 Å) and one longer (1.44 Å) S–O bond length. The S–F bond length is 1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one S2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one S2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsGd(CO3)2 by Materials Project

CsGd(CO3)2 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 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.49 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.63 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.54 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Gd3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one Gd3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Gd3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Gd3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Gd3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Gd3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Gd3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two Gd3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Gd3+, and one C4+ atom.

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Materials Data on CsTiAsO5 by Materials Project

CsTiOAsO4 crystallizes in the orthorhombic Pna2_1 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 nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.59 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 2.87–3.36 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–37°. There are a spread of Ti–O bond distances ranging from 1.77–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–37°. There are a spread of Ti–O bond distances ranging from 1.82–2.10 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is one shorter (1.70 Å) and three longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ti4+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ti4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ti4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cs1+, one Ti4+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Ti4+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ti4+, and one As5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs4Ti3S14 by Materials Project

Cs4Ti3S14 crystallizes in the monoclinic C2/c 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+1.14- atoms. There are a spread of Cs–S bond distances ranging from 3.45–3.95 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.01 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven S+1.14- atoms to form distorted TiS7 pentagonal bipyramids that share an edgeedge with one TiS7 pentagonal bipyramid and a faceface with one TiS8 hexagonal bipyramid. There are a spread of Ti–S bond distances ranging from 2.29–2.69 Å. In the second Ti4+ site, Ti4+ is bonded to eight S+1.14- atoms to form distorted face-sharing TiS8 hexagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.44–2.61 Å. There are seven inequivalent S+1.14- sites. In the first S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Ti4+ atoms. In the second S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two Ti4+ atoms. In the third S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two Cs1+, two Ti4+, and one S+1.14- atom. The S–S bond length is 2.08 Å. In the fourth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Ti4+ atoms. In the fifth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to four Cs1+ and one Ti4+ atom. In the sixth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Cs1+ and one Ti4+ atom. In the seventh S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Cs1+, one Ti4+, and one S+1.14- atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2CoSiO4 by Materials Project

Cs2CoSiO4 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 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.50 Å. In the second 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 3.12–3.24 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (2.05 Å) Co–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra and an edgeedge with one CoO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+, one Co2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+, one Co2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Co2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2MgH12(SO7)2 by Materials Project

Cs2MgH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Cs–H bond length is 3.17 Å. There are a spread of Cs–O bond distances ranging from 3.10–3.35 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.14 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2Si2Se5 by Materials Project

Cs2Si2Se5 crystallizes in the monoclinic C2/c 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 3.66–4.22 Å. In the second 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 3.67–4.33 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four Se2- atoms to form corner-sharing SiSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.21–2.33 Å. In the second Si4+ site, Si4+ is bonded to four Se2- atoms to form corner-sharing SiSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.20–2.34 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Cs1+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two Cs1+ and two Si4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to three Cs1+ and two Si4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two equivalent Si4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to four equivalent Cs1+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsScAs2(HO4)2 by Materials Project

CsScAs2(HO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to one H1+ and ten O2- atoms. The Cs–H bond length is 3.34 Å. There are a spread of Cs–O bond distances ranging from 3.07–3.67 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.20 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Sc3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to three equivalent Cs1+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Sc3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+, one Sc3+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Sc3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to three equivalent Cs1+, one As5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one As5+ atom.

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DOE OSTI2020

Materials Data on Cs2AlP3O10 by Materials Project

Cs2AlP3O10 crystallizes in the monoclinic P2_1/c 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 O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.65 Å. In the second 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 3.03–3.45 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.96 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–44°. There are a spread of P–O bond distances ranging from 1.50–1.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Al3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Al3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3B12H12Br by Materials Project

Cs3B12H12Br crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to ten H+0.83+ and two equivalent Br1- atoms to form a mixture of distorted corner and face-sharing CsH10Br2 cuboctahedra. There are a spread of Cs–H bond distances ranging from 3.17–3.46 Å. Both Cs–Br bond lengths are 3.66 Å. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. There are two inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to three equivalent Cs1+ and one B1- atom. Br1- is bonded to six equivalent Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2CuH12(SO7)2 by Materials Project

Cs2CuH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Cs–H bond length is 3.11 Å. There are a spread of Cs–O bond distances ranging from 3.12–3.42 Å. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.42 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one Cu2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Cs1+, one Cu2+, and two H1+ atoms.

36 MATERIALS SCIENCE↗