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Materials Data on Cs2Na3InO4 by Materials Project

Cs2Na3InO4 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 1-coordinate geometry to two equivalent O2- atoms. There are one shorter (3.00 Å) and one longer (3.50 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.29 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent InO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one InO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.45 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.59 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent InO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.32–2.42 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of In–O bond distances ranging from 2.10–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two Na1+, and one In3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+, four Na1+, and one In3+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to three Cs1+, three Na1+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to one Cs1+, three Na1+, and one In3+ atom.

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Materials Data on Cs2Te2O5 by Materials Project

Cs2Te2O5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.41 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.68 Å. In the second Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.72 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and two Te4+ atoms.

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Materials Data on Cs4Sn2Te7 by Materials Project

Cs4Sn2Te7 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 Te+1.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.93–4.31 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te+1.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.95–4.26 Å. Sn2+ is bonded to four Te+1.14- atoms to form corner-sharing SnTe4 tetrahedra. There are a spread of Sn–Te bond distances ranging from 2.73–2.87 Å. There are four inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded to five Cs1+ and one Sn2+ atom to form a mixture of edge and corner-sharing TeCs5Sn octahedra. The corner-sharing octahedral tilt angles are 15°. In the second Te+1.14- site, Te+1.14- is bonded in a 6-coordinate geometry to five Cs1+ and one Sn2+ atom. In the third Te+1.14- site, Te+1.14- is bonded in a 1-coordinate geometry to four Cs1+, one Sn2+, and one Te+1.14- atom. The Te–Te bond length is 2.76 Å. In the fourth Te+1.14- site, Te+1.14- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Sn2+ atoms.

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Materials Data on Cs4Cu3F10 by Materials Project

Cs4Cu3F10 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 2-coordinate geometry to two F1- atoms. There are one shorter (2.13 Å) and one longer (2.52 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to three F1- atoms. There are a spread of Cs–F bond distances ranging from 1.94–2.99 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to three F1- atoms. There are a spread of Cu–F bond distances ranging from 2.04–2.17 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.50 Å) and two longer (1.83 Å) Cu–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Cs1+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Cu2+, and one F1- atom. The F–F bond length is 1.80 Å. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Cu2+ atom. In the fifth F1- site, F1- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Cu2+, and two equivalent F1- atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Cs1+ atoms.

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Materials Data on Cs2SnS14 by Materials Project

Cs2SnS14 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 8-coordinate geometry to eight S+0.29- atoms. There are a spread of Cs–S bond distances ranging from 3.71–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to thirteen S+0.29- atoms. There are a spread of Cs–S bond distances ranging from 3.67–4.21 Å. Sn2+ is bonded in an octahedral geometry to six S+0.29- atoms. There are a spread of Sn–S bond distances ranging from 2.64–2.66 Å. There are fourteen inequivalent S+0.29- sites. In the first S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Sn2+, and one S+0.29- atom. The S–S bond length is 2.04 Å. In the second S+0.29- site, S+0.29- is bonded in a 1-coordinate geometry to one Cs1+, one Sn2+, and one S+0.29- atom. The S–S bond length is 2.06 Å. In the third S+0.29- site, S+0.29- is bonded in a 1-coordinate geometry to two Cs1+, one Sn2+, and one S+0.29- atom. The S–S bond length is 2.06 Å. In the fourth S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two S+0.29- atoms. The S–S bond length is 2.08 Å. In the fifth S+0.29- site, S+0.29- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one Sn2+, and one S+0.29- atom. The S–S bond length is 2.04 Å. In the sixth S+0.29- site, S+0.29- is bonded in a 4-coordinate geometry to two Cs1+ and two S+0.29- atoms. The S–S bond length is 2.06 Å. In the seventh S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to one Cs1+ and two S+0.29- atoms. The S–S bond length is 2.07 Å. In the eighth S+0.29- site, S+0.29- is bonded in a 3-coordinate geometry to one Cs1+ and two S+0.29- atoms. The S–S bond length is 2.07 Å. In the ninth S+0.29- site, S+0.29- is bonded in a 4-coordinate geometry to two Cs1+, one Sn2+, and one S+0.29- atom. In the tenth S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to two S+0.29- atoms. The S–S bond length is 2.08 Å. In the eleventh S+0.29- site, S+0.29- is bonded in a 1-coordinate geometry to two Cs1+, one Sn2+, and one S+0.29- atom. The S–S bond length is 2.05 Å. In the twelfth S+0.29- site, S+0.29- is bonded in a 4-coordinate geometry to two Cs1+ and two S+0.29- atoms. The S–S bond length is 2.08 Å. In the thirteenth S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to two Cs1+ and two S+0.29- atoms. In the fourteenth S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to one Cs1+ and two S+0.29- atoms.

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Materials Data on Cs3AuO by Materials Project

Cs3AuO crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to four equivalent Au1- and two equivalent O2- atoms. There are two shorter (4.05 Å) and two longer (4.36 Å) Cs–Au bond lengths. Both Cs–O bond lengths are 2.85 Å. Au1- is bonded to twelve equivalent Cs1+ atoms to form AuCs12 cuboctahedra that share corners with six equivalent AuCs12 cuboctahedra, corners with six equivalent OCs6 octahedra, faces with eight equivalent AuCs12 cuboctahedra, and faces with six equivalent OCs6 octahedra. The corner-sharing octahedral tilt angles are 17°. O2- is bonded to six equivalent Cs1+ atoms to form OCs6 octahedra that share corners with six equivalent AuCs12 cuboctahedra, faces with six equivalent AuCs12 cuboctahedra, and faces with two equivalent OCs6 octahedra.

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Materials Data on Cs2Sn(H2N)6 by Materials Project

Cs2Sn(NH2)6 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Cs1+ is bonded to three equivalent N3- and nine H1+ atoms to form distorted CsH9N3 cuboctahedra that share corners with three equivalent SnN6 octahedra and edges with three equivalent CsH9N3 cuboctahedra. The corner-sharing octahedral tilt angles are 74°. All Cs–N bond lengths are 3.21 Å. There are a spread of Cs–H bond distances ranging from 3.13–3.27 Å. Sn4+ is bonded to six equivalent N3- atoms to form SnN6 octahedra that share corners with six equivalent CsH9N3 cuboctahedra. All Sn–N bond lengths are 2.22 Å. N3- is bonded in a distorted water-like geometry to one Cs1+, one Sn4+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom.

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Materials Data on CsNa3PbO4 by Materials Project

CsNa3PbO4 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 body-centered cubic geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.42 Å. There are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four NaO4 tetrahedra, corners with four PbO4 tetrahedra, and edges with two NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.42 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four NaO4 tetrahedra, corners with four PbO4 tetrahedra, and edges with two NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.48 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two PbO4 tetrahedra, corners with six NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one PbO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.50 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two PbO4 tetrahedra, corners with six NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one PbO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.51 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent PbO4 tetrahedra, corners with six NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one PbO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.47 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent PbO4 tetrahedra, corners with six NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one PbO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.55 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded to four O2- atoms to form PbO4 tetrahedra that share corners with eight NaO4 tetrahedra and edges with two NaO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.10–2.13 Å. In the second Pb4+ site, Pb4+ is bonded to four O2- atoms to form PbO4 tetrahedra that share corners with eight NaO4 tetrahedra and edges with two NaO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.10–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Cs1+, three Na1+, and one Pb4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, three Na1+, and one Pb4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Na1+, and one Pb4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Na1+, and one Pb4+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Cs1+, three Na1+, and one Pb4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Cs1+, three Na1+, and one Pb4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Cs1+, three Na1+, and one Pb4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Na1+, and one Pb4+ atom.

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Materials Data on Cs2Te13 by Materials Project

Cs2Te13 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Te+0.15- atoms. There are a spread of Cs–Te bond distances ranging from 3.82–4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Te+0.15- atoms. There are a spread of Cs–Te bond distances ranging from 4.01–4.46 Å. There are seven inequivalent Te+0.15- sites. In the first Te+0.15- site, Te+0.15- is bonded in a 3-coordinate geometry to two Cs1+ and three Te+0.15- atoms. There are a spread of Te–Te bond distances ranging from 2.80–3.57 Å. In the second Te+0.15- site, Te+0.15- is bonded in a 5-coordinate geometry to one Cs1+ and four Te+0.15- atoms. There are a spread of Te–Te bond distances ranging from 2.81–3.51 Å. In the third Te+0.15- site, Te+0.15- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.15- atoms. There are a spread of Te–Te bond distances ranging from 2.86–3.62 Å. In the fourth Te+0.15- site, Te+0.15- is bonded in a 4-coordinate geometry to two Cs1+ and four Te+0.15- atoms. There are one shorter (2.98 Å) and one longer (3.66 Å) Te–Te bond lengths. In the fifth Te+0.15- site, Te+0.15- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.15- atoms. The Te–Te bond length is 2.83 Å. In the sixth Te+0.15- site, Te+0.15- is bonded in a 6-coordinate geometry to one Cs1+ and five Te+0.15- atoms. In the seventh Te+0.15- site, Te+0.15- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Te+0.15- atoms.

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Materials Data on Cs2SO4 by Materials Project

Cs2SO4 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 O2- atoms. There are a spread of Cs–O bond distances ranging from 3.22–3.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.45 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to five Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one S6+ atom.

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Materials Data on Cs2AgSbS4 by Materials Project

Cs2AgSbS4 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 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.83 Å. In the second 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 3.64–4.20 Å. Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent SbS4 tetrahedra, an edgeedge with one AgS4 tetrahedra, and an edgeedge with one SbS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.52–2.99 Å. Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and an edgeedge with one AgS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.35–2.39 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Ag1+, and one Sb5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Ag1+, and one Sb5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Sb5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, two equivalent Ag1+, and one Sb5+ atom.

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Materials Data on Cs2ZnCl4 by Materials Project

Cs2ZnCl4 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 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.67–4.02 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.51–3.88 Å. Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are one shorter (2.28 Å) and three longer (2.29 Å) Zn–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom.

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Materials Data on Cs2DyCl5 by Materials Project

Cs2DyCl5 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 3.55–3.82 Å. In the second 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 3.64–3.98 Å. Dy3+ is bonded to six Cl1- atoms to form corner-sharing DyCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Dy–Cl bond distances ranging from 2.58–2.77 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Dy3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Dy3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Dy3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Dy3+ atom.

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Materials Data on Cs2S by Materials Project

Cs2S is Cotunnite structured and 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 3-coordinate geometry to three equivalent S2- atoms. There are one shorter (3.51 Å) and two longer (3.68 Å) Cs–S bond lengths. In the second Cs1+ site, Cs1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CsS4 tetrahedra. There are a spread of Cs–S bond distances ranging from 3.47–3.56 Å. S2- is bonded in a 9-coordinate geometry to seven Cs1+ atoms.

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Materials Data on Cs2Sn2O3 by Materials Project

Cs2Sn2O3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Cs2Sn2O3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.44 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (3.04 Å) and one longer (3.15 Å) Cs–O bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.08 Å) and two longer (2.09 Å) Sn–O bond lengths. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Sn–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Sn2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Cs1+ and two Sn2+ atoms.

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Materials Data on Cs3Zr2I9 by Materials Project

Cs3Zr2I9 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 I1- atoms to form distorted CsI12 cuboctahedra that share corners with nine CsI12 cuboctahedra, corners with three equivalent ZrI6 octahedra, faces with seven CsI12 cuboctahedra, and faces with four equivalent ZrI6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Cs–I bond distances ranging from 4.05–4.50 Å. In the second Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with six equivalent ZrI6 octahedra. There are six shorter (4.15 Å) and six longer (4.30 Å) Cs–I bond lengths. Zr3+ is bonded to six I1- atoms to form ZrI6 octahedra that share corners with three equivalent CsI12 cuboctahedra, faces with seven CsI12 cuboctahedra, and a faceface with one ZrI6 octahedra. There are three shorter (2.91 Å) and three longer (2.96 Å) Zr–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zr3+ atom. In the second I1- site, I1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Zr3+ atoms.

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DOE OSTI2020

Materials Data on Cs2AgI3 by Materials Project

Cs2AgI3 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 to seven I1- atoms to form distorted CsI7 pentagonal bipyramids that share corners with four equivalent CsI7 pentagonal bipyramids, corners with three equivalent AgI4 tetrahedra, edges with eight CsI7 pentagonal bipyramids, edges with three equivalent AgI4 tetrahedra, and faces with two equivalent CsI7 pentagonal bipyramids. There are a spread of Cs–I bond distances ranging from 3.90–4.03 Å. In the second Cs1+ site, Cs1+ is bonded to seven I1- atoms to form distorted CsI7 pentagonal bipyramids that share corners with six CsI7 pentagonal bipyramids, a cornercorner with one AgI4 tetrahedra, edges with ten CsI7 pentagonal bipyramids, and edges with four equivalent AgI4 tetrahedra. There are a spread of Cs–I bond distances ranging from 3.88–3.99 Å. Ag1+ is bonded to four I1- atoms to form AgI4 tetrahedra that share corners with four CsI7 pentagonal bipyramids, corners with two equivalent AgI4 tetrahedra, and edges with seven CsI7 pentagonal bipyramids. There are a spread of Ag–I bond distances ranging from 2.86–2.95 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to five Cs1+ and one Ag1+ atom to form a mixture of distorted corner, edge, and face-sharing ICs5Ag octahedra. The corner-sharing octahedra tilt angles range from 26–62°. In the second I1- site, I1- is bonded to five Cs1+ and one Ag1+ atom to form a mixture of distorted corner, edge, and face-sharing ICs5Ag octahedra. The corner-sharing octahedra tilt angles range from 15–57°. In the third I1- site, I1- is bonded to four Cs1+ and two equivalent Ag1+ atoms to form a mixture of distorted corner, edge, and face-sharing ICs4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 15–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Sb2I9 by Materials Project

Cs3Sb2I9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with six equivalent SbI6 octahedra. There are six shorter (4.34 Å) and six longer (4.39 Å) Cs–I bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve CsI12 cuboctahedra, faces with six CsI12 cuboctahedra, and faces with five equivalent SbI6 octahedra. There are a spread of Cs–I bond distances ranging from 4.27–4.35 Å. Sb3+ is bonded to six I1- atoms to form SbI6 octahedra that share corners with three equivalent SbI6 octahedra and faces with eight CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.92 Å) and three longer (3.18 Å) Sb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to four Cs1+ and two equivalent Sb3+ atoms to form a mixture of distorted face and corner-sharing ICs4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗