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DOE OSTI2020

Materials Data on Cs2W3(S2O)4 by Materials Project

Cs2W3(S4O)2O2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Cs2W3(S4O)2 framework. In the Cs2W3(S4O)2 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five S+1.50- and one O2- atom. There are a spread of Cs–S bond distances ranging from 3.62–3.82 Å. The Cs–O bond length is 3.20 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to four S+1.50- and one O2- atom. There are a spread of Cs–S bond distances ranging from 3.53–3.87 Å. The Cs–O bond length is 2.98 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 5-coordinate geometry to four S+1.50- and one O2- atom. There are a spread of W–S bond distances ranging from 2.20–2.35 Å. The W–O bond length is 2.16 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four S+1.50- atoms. There are two shorter (2.18 Å) and two longer (2.29 Å) W–S bond lengths. In the third W6+ site, W6+ is bonded in a distorted bent 150 degrees geometry to three S+1.50- and two O2- atoms. There are a spread of W–S bond distances ranging from 2.48–2.57 Å. There is one shorter (1.77 Å) and one longer (2.01 Å) W–O bond length. There are eight inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to two Cs1+ and one W6+ atom. In the second S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to two Cs1+ and one W6+ atom. In the third S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to one W6+ and one O2- atom. The S–O bond length is 2.47 Å. In the fourth S+1.50- site, S+1.50- is bonded in a distorted L-shaped geometry to two W6+ atoms. In the fifth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two Cs1+ and one W6+ atom. In the sixth S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to two Cs1+ and one W6+ atom. In the seventh S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to one Cs1+, two W6+, and one O2- atom. The S–O bond length is 2.78 Å. In the eighth S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to two W6+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two W6+, and two S+1.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2HgCl4 by Materials Project

Cs2HgCl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first 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 3.49–4.01 Å. 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 3.55–3.71 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.43–4.15 Å. In the fourth 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 3.60–4.03 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.48–2.58 Å. In the second Hg2+ site, Hg2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.51–2.55 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cs1+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Hg2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Hg2+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Hg2+ atom. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cs1+ and one Hg2+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTmI3 by Materials Project

CsTmI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine I atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.45 Å. Tm is bonded to six I atoms to form corner-sharing TmI6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Tm–I bond distances ranging from 3.05–3.08 Å. There are two inequivalent I sites. In the first I site, I is bonded to three equivalent Cs and two equivalent Tm atoms to form a mixture of distorted edge and corner-sharing ICs3Tm2 trigonal bipyramids. In the second I site, I is bonded in a 4-coordinate geometry to three equivalent Cs and two equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSrTa6Cl18 by Materials Project

CsSrTa6Cl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are six shorter (3.89 Å) and six longer (4.05 Å) Cs–Cl bond lengths. Sr is bonded to six equivalent Cl atoms to form SrCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Sr–Cl bond lengths are 2.94 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one SrCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ta–Cl bond distances ranging from 2.45–2.61 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs, one Sr, and one Ta atom. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4TeSe15 by Materials Project

Cs4TeSe15 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+0.53- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to eight Se+0.53- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.28 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to ten Se+0.53- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–4.32 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to ten Se+0.53- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.10 Å. Te4+ is bonded in a square co-planar geometry to four Se+0.53- atoms. There are two shorter (2.74 Å) and two longer (2.97 Å) Te–Se bond lengths. There are eight inequivalent Se+0.53- sites. In the first Se+0.53- site, Se+0.53- is bonded in a 5-coordinate geometry to three Cs1+ and two Se+0.53- atoms. Both Se–Se bond lengths are 2.38 Å. In the second Se+0.53- site, Se+0.53- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and two equivalent Se+0.53- atoms. Both Se–Se bond lengths are 2.39 Å. In the third Se+0.53- site, Se+0.53- is bonded in a 1-coordinate geometry to three Cs1+, one Te4+, and two Se+0.53- atoms. There are one shorter (2.38 Å) and one longer (3.45 Å) Se–Se bond lengths. In the fourth Se+0.53- site, Se+0.53- is bonded in a 6-coordinate geometry to four Cs1+ and two Se+0.53- atoms. The Se–Se bond length is 3.17 Å. In the fifth Se+0.53- site, Se+0.53- is bonded in a 3-coordinate geometry to two Cs1+ and two Se+0.53- atoms. The Se–Se bond length is 2.41 Å. In the sixth Se+0.53- site, Se+0.53- is bonded in a 1-coordinate geometry to two Cs1+, one Te4+, and two Se+0.53- atoms. The Se–Se bond length is 2.41 Å. In the seventh Se+0.53- site, Se+0.53- is bonded in a 4-coordinate geometry to two Cs1+ and two Se+0.53- atoms. In the eighth Se+0.53- site, Se+0.53- is bonded in a 3-coordinate geometry to two Cs1+ and three Se+0.53- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4GeTe6 by Materials Project

Cs4GeTe6 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te1- atoms. There are a spread of Cs–Te bond distances ranging from 3.85–4.36 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te1- atoms. There are a spread of Cs–Te bond distances ranging from 3.89–4.29 Å. In the third Cs1+ site, Cs1+ is bonded to eight Te1- atoms to form distorted CsTe8 hexagonal bipyramids that share corners with two equivalent CsTe8 hexagonal bipyramids, corners with two equivalent GeTe4 tetrahedra, an edgeedge with one CsTe8 hexagonal bipyramid, and an edgeedge with one GeTe4 tetrahedra. There are a spread of Cs–Te bond distances ranging from 3.97–4.31 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te1- atoms. There are a spread of Cs–Te bond distances ranging from 3.82–4.46 Å. Ge2+ is bonded to four Te1- atoms to form GeTe4 tetrahedra that share corners with two equivalent CsTe8 hexagonal bipyramids and an edgeedge with one CsTe8 hexagonal bipyramid. There are a spread of Ge–Te bond distances ranging from 2.58–2.68 Å. There are six inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 6-coordinate geometry to four Cs1+, one Ge2+, and one Te1- atom. The Te–Te bond length is 2.80 Å. In the second Te1- site, Te1- is bonded in a 8-coordinate geometry to six Cs1+ and two Te1- atoms. There are one shorter (2.78 Å) and one longer (3.71 Å) Te–Te bond lengths. In the third Te1- site, Te1- is bonded in a 7-coordinate geometry to five Cs1+ and two Te1- atoms. The Te–Te bond length is 3.60 Å. In the fourth Te1- site, Te1- is bonded in a 1-coordinate geometry to six Cs1+ and one Ge2+ atom. In the fifth Te1- site, Te1- is bonded in a 1-coordinate geometry to six Cs1+, one Ge2+, and one Te1- atom. In the sixth Te1- site, Te1- is bonded in a 6-coordinate geometry to four Cs1+, one Ge2+, and one Te1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Mn(AsS4)2 by Materials Project

Cs4Mn(AsS4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.98 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.41–4.04 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–3.96 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.50–3.95 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share an edgeedge with one MnS6 octahedra and edges with three AsS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.58–2.92 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share edges with two equivalent MnS6 octahedra. There are a spread of As–S bond distances ranging from 2.17–2.20 Å. In the second As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share an edgeedge with one MnS6 octahedra. There are a spread of As–S bond distances ranging from 2.18–2.22 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Mn2+, and one As5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Mn2+, and one As5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Cs1+ and one As5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Mn2+, and one As5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one As5+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Mn2+, and one As5+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Mn2+, and one As5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to six Cs1+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Sn4Se9O by Materials Project

Cs2Sn4Se9O 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 1-coordinate geometry to three Se+1.33- and one O2- atom. There are a spread of Cs–Se bond distances ranging from 3.71–3.75 Å. The Cs–O bond length is 3.19 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to six Se+1.33- and one O2- atom. There are a spread of Cs–Se bond distances ranging from 3.62–4.28 Å. The Cs–O bond length is 3.37 Å. There are four inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to five Se+1.33- atoms to form SnSe5 trigonal bipyramids that share a cornercorner with one SnSe4 tetrahedra, an edgeedge with one SnSe5 trigonal bipyramid, and an edgeedge with one SnSe4 trigonal pyramid. There are a spread of Sn–Se bond distances ranging from 2.60–2.90 Å. In the second Sn3+ site, Sn3+ is bonded to five Se+1.33- atoms to form SnSe5 trigonal bipyramids that share a cornercorner with one SnSe4 trigonal pyramid, an edgeedge with one SnSe4 tetrahedra, and an edgeedge with one SnSe5 trigonal bipyramid. There are a spread of Sn–Se bond distances ranging from 2.61–2.89 Å. In the third Sn3+ site, Sn3+ is bonded to four Se+1.33- atoms to form SnSe4 trigonal pyramids that share a cornercorner with one SnSe4 tetrahedra, a cornercorner with one SnSe5 trigonal bipyramid, and an edgeedge with one SnSe5 trigonal bipyramid. There are a spread of Sn–Se bond distances ranging from 2.53–2.63 Å. In the fourth Sn3+ site, Sn3+ is bonded to four Se+1.33- atoms to form SnSe4 tetrahedra that share a cornercorner with one SnSe5 trigonal bipyramid, a cornercorner with one SnSe4 trigonal pyramid, and an edgeedge with one SnSe5 trigonal bipyramid. There are a spread of Sn–Se bond distances ranging from 2.53–2.62 Å. There are nine inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Sn3+ atoms. In the second Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Sn3+ atoms. In the third Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to one Cs1+ and two Sn3+ atoms. In the fourth Se+1.33- site, Se+1.33- is bonded in a distorted rectangular see-saw-like geometry to two Cs1+ and two Sn3+ atoms. In the fifth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Cs1+ and two Sn3+ atoms. In the sixth Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to two Cs1+ and two Sn3+ atoms. In the seventh Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Cs1+, two Sn3+, and one O2- atom. The Se–O bond length is 3.64 Å. In the eighth Se+1.33- site, Se+1.33- is bonded in a distorted L-shaped geometry to one Cs1+ and two Sn3+ atoms. In the ninth Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to one Cs1+ and two Sn3+ atoms. O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and one Se+1.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNaSiO3 by Materials Project

CsNaSiO3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Cs–O bond lengths are 3.14 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Cs–O bond lengths are 3.14 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 3.06–3.33 Å. In the fourth Cs1+ site, Cs1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are three shorter (3.39 Å) and three longer (3.47 Å) Cs–O bond lengths. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.78 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, two equivalent Na1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, two equivalent Na1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, two equivalent Na1+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, two equivalent Na1+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6Ho21S34Cl by Materials Project

Cs6Ho21S34Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight S2- and one Cl1- atom. There are a spread of Cs–S bond distances ranging from 3.61–4.16 Å. The Cs–Cl bond length is 3.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight S2- and one Cl1- atom. There are a spread of Cs–S bond distances ranging from 3.61–4.15 Å. The Cs–Cl bond length is 3.42 Å. There are eight inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form edge-sharing HoS6 octahedra. There are two shorter (2.72 Å) and four longer (2.73 Å) Ho–S bond lengths. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ho–S bond distances ranging from 2.64–2.84 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Ho–S bond distances ranging from 2.69–2.81 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Ho–S bond distances ranging from 2.71–2.80 Å. In the fifth Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Ho–S bond distances ranging from 2.63–2.92 Å. In the sixth Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ho–S bond distances ranging from 2.70–2.79 Å. In the seventh Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.74 Å) and four longer (2.77 Å) Ho–S bond lengths. In the eighth Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ho–S bond distances ranging from 2.67–2.77 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the third S2- site, S2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted SCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with five SCsHo4 trigonal bipyramids, an edgeedge with one SHo5 square pyramid, and edges with four SCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Ho3+ atoms. In the fifth S2- site, S2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted SCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with four SCsHo4 trigonal bipyramids, and edges with five SCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the sixth S2- site, S2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted SCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one SHo5 square pyramid, corners with three SCsHo4 trigonal bipyramids, an edgeedge with one SHo5 square pyramid, and edges with five SCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the eighth S2- site, S2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted SCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one SHo5 square pyramid, corners with five SCsHo4 trigonal bipyramids, an edgeedge with one SHo5 square pyramid, and edges with five SCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. In the ninth S2- site, S2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted SCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one SHo5 square pyramid, corners with four SCsHo4 trigonal bipyramids, and edges with five SCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. In the tenth S2- site, S2- is bonded to five Ho3+ atoms to form SHo5 square pyramids that share corners with six SCsHo4 trigonal bipyramids, an edgeedge with one SHo5 square pyramid, and edges with six SCsHo4 trigonal bipyramids. Cl1- is bonded to six Cs1+ atoms to form ClCs6 octahedra that share corners with twenty SCsHo4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2TeS3 by Materials Project

Cs2TeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing CsS7 pentagonal bipyramids. There are a spread of Cs–S bond distances ranging from 3.52–3.86 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–4.07 Å. In the third Cs1+ site, Cs1+ is bonded to seven S2- atoms to form a mixture of face, edge, and corner-sharing CsS7 pentagonal bipyramids. There are a spread of Cs–S bond distances ranging from 3.57–3.91 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.54–4.14 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All Te–S bond lengths are 2.37 Å. In the second Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.36 Å) and two longer (2.37 Å) Te–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Cs1+ and one Te4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Cs1+ and one Te4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Te4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Cs1+ and one Te4+ atom. In the fifth S2- site, S2- is bonded to five Cs1+ and one Te4+ atom to form a mixture of distorted face and corner-sharing SCs5Te octahedra. The corner-sharing octahedra tilt angles range from 44–53°. In the sixth S2- site, S2- is bonded to five Cs1+ and one Te4+ atom to form a mixture of distorted face, edge, and corner-sharing SCs5Te octahedra. The corner-sharing octahedral tilt angles are 44°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2HgC2SI4O by Materials Project

Cs2HgC2SOI4 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 distorted single-bond geometry to one O2- and five I1- atoms. The Cs–O bond length is 3.00 Å. There are a spread of Cs–I bond distances ranging from 3.90–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to one S2- and six I1- atoms. The Cs–S bond length is 4.08 Å. There are a spread of Cs–I bond distances ranging from 3.86–4.49 Å. Hg2+ is bonded in a trigonal pyramidal geometry to four I1- atoms. There are a spread of Hg–I bond distances ranging from 2.79–3.16 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted linear geometry to one C2+ and one S2- atom. The C–C bond length is 1.28 Å. The C–S bond length is 1.63 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one C2+ atom. S2- is bonded in a distorted single-bond geometry to one Cs1+, one C2+, one O2-, and one I1- atom. The S–O bond length is 1.48 Å. The S–I bond length is 3.40 Å. O2- is bonded in a 1-coordinate geometry to one Cs1+ and one S2- atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Cs1+, one Hg2+, and one S2- atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Cs1+ and one Hg2+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three Cs1+ and one Hg2+ atom. In the fourth I1- site, I1- is bonded in a distorted see-saw-like geometry to three Cs1+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHfMg30O31 by Materials Project

CsMg30HfO31 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Cs is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.52 Å) and one longer (2.78 Å) Cs–O bond lengths. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.91–2.29 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four equivalent MgO6 octahedra, corners with four equivalent MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are one shorter (2.02 Å) and four longer (2.31 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.08–2.24 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.15–2.23 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, edges with eight MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Mg–O bond distances ranging from 2.14–2.22 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mg–O bond distances ranging from 2.16–2.21 Å. In the seventh Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Mg–O bond distances ranging from 2.07–2.31 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.10–2.23 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.10–2.27 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (2.10 Å) and one longer (2.12 Å) Hf–O bond lengths. There are eleven inequivalent O sites. In the first O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OMg6 octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O site, O is bonded to one Cs and five Mg atoms to form a mixture of distorted corner and edge-sharing OCsMg5 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O site, O is bonded to five Mg and one Hf atom to form a mixture of corner and edge-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the eighth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. In the ninth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the tenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4In2S5 by Materials Project

Cs4In2S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.41–3.90 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.48–3.84 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.43–4.04 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.55–4.09 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.44–2.55 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.43–2.57 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Cs1+ and two In3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to five Cs1+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to six Cs1+ and one In3+ atom. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to six Cs1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2RbSiF7 by Materials Project

Cs2RbSiF7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with four SiF6 octahedra and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. There are a spread of Cs–F bond distances ranging from 3.07–3.20 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.00–3.19 Å. Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.99–3.17 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with four equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 68°. There is two shorter (1.72 Å) and four longer (1.73 Å) Si–F bond length. In the second Si4+ site, Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with four equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 67°. There is two shorter (1.72 Å) and four longer (1.73 Å) Si–F bond length. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to four Cs1+ and two equivalent Rb1+ atoms to form corner-sharing FCs4Rb2 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are two shorter (3.00 Å) and two longer (3.07 Å) F–Cs bond lengths. Both F–Rb bond lengths are 3.03 Å. In the second F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Si4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+, two equivalent Rb1+, and one Si4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent Rb1+, and one Si4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Rb1+, and one Si4+ atom. In the sixth F1- site, F1- is bonded to four Cs1+ and two equivalent Rb1+ atoms to form corner-sharing FCs4Rb2 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the seventh F1- site, F1- is bonded to four Cs1+ and two equivalent Rb1+ atoms to form corner-sharing FCs4Rb2 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. Both F–Cs bond lengths are 3.07 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2TmCl4 by Materials Project

Cs2TmCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.54–3.77 Å. Tm is bonded to six Cl atoms to form corner-sharing TmCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.66 Å) and two longer (2.69 Å) Tm–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Cs and two equivalent Tm atoms to form a mixture of distorted face, edge, and corner-sharing ClCs4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second Cl site, Cl is bonded to five equivalent Cs and one Tm atom to form distorted ClCs5Tm octahedra that share corners with seventeen ClCs4Tm2 octahedra, edges with eight equivalent ClCs5Tm octahedra, and faces with four equivalent ClCs4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6Dy21S34Cl by Materials Project

Cs6Dy21S34Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight S2- and one Cl1- atom. There are a spread of Cs–S bond distances ranging from 3.62–4.18 Å. The Cs–Cl bond length is 3.43 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight S2- and one Cl1- atom. There are a spread of Cs–S bond distances ranging from 3.62–4.16 Å. The Cs–Cl bond length is 3.43 Å. There are eight inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six S2- atoms to form edge-sharing DyS6 octahedra. There are two shorter (2.73 Å) and four longer (2.74 Å) Dy–S bond lengths. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Dy–S bond distances ranging from 2.65–2.85 Å. In the third Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Dy–S bond distances ranging from 2.69–2.82 Å. In the fourth Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Dy–S bond distances ranging from 2.72–2.80 Å. In the fifth Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Dy–S bond distances ranging from 2.63–2.93 Å. In the sixth Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Dy–S bond distances ranging from 2.71–2.80 Å. In the seventh Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.75 Å) and four longer (2.78 Å) Dy–S bond lengths. In the eighth Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Dy–S bond distances ranging from 2.68–2.78 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Cs1+ and three Dy3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Cs1+ and three Dy3+ atoms. In the third S2- site, S2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted SCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with five SCsDy4 trigonal bipyramids, an edgeedge with one SDy5 square pyramid, and edges with four SCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Dy3+ atoms. In the fifth S2- site, S2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted SCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with four SCsDy4 trigonal bipyramids, and edges with five SCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the sixth S2- site, S2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted SCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one SDy5 square pyramid, corners with three SCsDy4 trigonal bipyramids, an edgeedge with one SDy5 square pyramid, and edges with five SCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Cs1+ and three Dy3+ atoms. In the eighth S2- site, S2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted SCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one SDy5 square pyramid, corners with five SCsDy4 trigonal bipyramids, an edgeedge with one SDy5 square pyramid, and edges with five SCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. In the ninth S2- site, S2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted SCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one SDy5 square pyramid, corners with four SCsDy4 trigonal bipyramids, and edges with five SCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. In the tenth S2- site, S2- is bonded to five Dy3+ atoms to form SDy5 square pyramids that share corners with six SCsDy4 trigonal bipyramids, an edgeedge with one SDy5 square pyramid, and edges with six SCsDy4 trigonal bipyramids. Cl1- is bonded to six Cs1+ atoms to form ClCs6 octahedra that share corners with twenty SCsDy4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTi2(OF)3 by Materials Project

CsTi2(OF)3 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (3.04 Å) and two longer (3.16 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded to four O2- and two equivalent F1- atoms to form distorted CsO4F2 octahedra that share corners with twelve equivalent TiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are two shorter (3.21 Å) and two longer (3.47 Å) Cs–O bond lengths. Both Cs–F bond lengths are 3.06 Å. Ti4+ is bonded to three O2- and three F1- atoms to form TiO3F3 octahedra that share corners with three equivalent CsO4F2 octahedra and corners with six equivalent TiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 25–70°. There is one shorter (1.84 Å) and two longer (1.89 Å) Ti–O bond length. There are a spread of Ti–F bond distances ranging from 2.01–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ atoms. The F–Cs bond length is 3.06 Å. Both F–Ti bond lengths are 2.02 Å. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗