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DOE OSTI2020

Materials Data on Cs4GeO4 by Materials Project

Cs4GeO4 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 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.59 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.07 Å. In the third Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra and an edgeedge with one CsO4 tetrahedra. There are two shorter (2.92 Å) and two longer (3.03 Å) Cs–O bond lengths. In the fourth 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 3.01–3.21 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent CsO4 tetrahedra. There is three shorter (1.81 Å) and one longer (1.82 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsMgBO3 by Materials Project

CsMgBO3 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 1-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.66 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 3.05–3.26 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.26 Å. In the fourth 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 3.16–3.66 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There is one shorter (1.91 Å) and three longer (2.00 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.94–2.03 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.91–2.00 Å. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.94–2.02 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Cs1+, one Mg2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Cs1+, one Mg2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Cs1+, one Mg2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Cs1+, one Mg2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Cs1+, one Mg2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Cs1+, one Mg2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cs1+, two Mg2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Mg2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Mg2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cs1+, two Mg2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Cs1+, two equivalent Mg2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Cs1+, two equivalent Mg2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4ZnO3 by Materials Project

Cs4ZnO3 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 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.11 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.85–3.04 Å. In the third Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted edge-sharing CsO4 trigonal pyramids. There are a spread of Cs–O bond distances ranging from 2.94–3.28 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.16 Å. Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.93 Å) and two longer (1.94 Å) Zn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsBO6 by Materials Project

CsBO6 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to sixteen O atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.43 Å. B is bonded in a tetrahedral geometry to four equivalent O atoms. All B–O bond lengths are 1.45 Å. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Cs atoms to form a mixture of edge and corner-sharing OCs4 tetrahedra. In the second O site, O is bonded in a single-bond geometry to two equivalent Cs and one B atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsK3 by Materials Project

CsK3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs is bonded to twelve K atoms to form a mixture of corner and face-sharing CsK12 cuboctahedra. There are a spread of Cs–K bond distances ranging from 4.91–4.98 Å. There are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four equivalent Cs and six equivalent K atoms. There are four shorter (4.80 Å) and two longer (4.81 Å) K–K bond lengths. In the second K site, K is bonded in a 4-coordinate geometry to four equivalent Cs and six K atoms. There are two shorter (4.80 Å) and one longer (4.82 Å) K–K bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2KPdF6 by Materials Project

Cs2KPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent PdF6 octahedra. There are four shorter (3.25 Å) and eight longer (3.34 Å) Cs–F bond lengths. K is bonded to six F atoms to form KF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.58 Å) and four longer (2.59 Å) K–F bond lengths. Pd is bonded to six F atoms to form PdF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.23 Å) Pd–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent Cs, one K, and one Pd atom. In the second F site, F is bonded to four equivalent Cs, one K, and one Pd atom to form a mixture of distorted edge and corner-sharing FCs4KPd octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPO4 by Materials Project

CsPO4 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of four CsPO4 sheets oriented in the (0, 1, 0) direction. Cs is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.56 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one P atom.

36 MATERIALS SCIENCE↗
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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↗
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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↗
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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↗
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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↗
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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↗