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DOE OSTI2020

Materials Data on Cs3GeF7 by Materials Project

Cs3GeF7 crystallizes in the tetragonal P4/mbm 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 F1- atoms. There are a spread of Cs–F bond distances ranging from 3.04–3.27 Å. In the second Cs1+ site, Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with four equivalent GeF6 octahedra and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. There are two shorter (3.17 Å) and four longer (3.26 Å) Cs–F bond lengths. Ge4+ is bonded to six F1- atoms to form GeF6 octahedra that share corners with four equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 68°. All Ge–F bond lengths are 1.84 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to six Cs1+ atoms to form corner-sharing FCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Ge4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsNa3TiO4 by Materials Project

CsNa3TiO4 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 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.60 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 3.05–3.33 Å. There are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with six NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one TiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.53 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.95 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with three NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one TiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.47 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with five NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one TiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.51 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with three NaO4 tetrahedra, corners with four TiO4 tetrahedra, and edges with two NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.63 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three NaO4 tetrahedra, corners with four TiO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.47 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six NaO4 tetrahedra and edges with two NaO4 tetrahedra. There is three shorter (1.85 Å) and one longer (1.86 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with eight NaO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. All Ti–O bond lengths are 1.85 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Na1+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Cs1+, four Na1+, and one Ti4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Na1+, and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Cs1+, three Na1+, and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, three Na1+, and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Cs1+, three Na1+, and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Cs1+, three Na1+, and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+, three Na1+, and one Ti4+ atom.

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

CsPr(CO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.57 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.67 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.60 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two Pr3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Pr3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Pr3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent Pr3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Pr3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Pr3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Pr3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one Pr3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Pr3+, and one C4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2NaVO4 by Materials Project

Cs2NaVO4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to seven O2- atoms to form distorted CsO7 hexagonal pyramids that share corners with four equivalent CsO7 hexagonal pyramids, a cornercorner with one VO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, edges with four equivalent CsO7 hexagonal pyramids, edges with three equivalent VO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Cs–O bond distances ranging from 3.09–3.22 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.60 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent CsO7 hexagonal pyramids, corners with three equivalent VO4 tetrahedra, an edgeedge with one CsO7 hexagonal pyramid, an edgeedge with one VO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are three shorter (2.37 Å) and two longer (2.50 Å) Na–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CsO7 hexagonal pyramid, corners with three equivalent NaO5 trigonal bipyramids, edges with three equivalent CsO7 hexagonal pyramids, and an edgeedge with one NaO5 trigonal bipyramid. There is three shorter (1.75 Å) and one longer (1.76 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Cs1+, two equivalent Na1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs3Mo2Br9 by Materials Project

Cs3Mo2Br9 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 Br1- atoms to form CsBr12 cuboctahedra that share corners with nine CsBr12 cuboctahedra, corners with three equivalent MoBr6 octahedra, faces with seven CsBr12 cuboctahedra, and faces with four equivalent MoBr6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Cs–Br bond distances ranging from 3.80–4.18 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with six equivalent MoBr6 octahedra. There are six shorter (3.83 Å) and six longer (3.96 Å) Cs–Br bond lengths. Mo3+ is bonded to six Br1- atoms to form MoBr6 octahedra that share corners with three equivalent CsBr12 cuboctahedra, faces with seven CsBr12 cuboctahedra, and a faceface with one MoBr6 octahedra. There are three shorter (2.59 Å) and three longer (2.63 Å) Mo–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Mo3+ atom. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs3Sb2I9 by Materials Project

Cs3Sb2I9 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 CsI12 cuboctahedra that share corners with nine CsI12 cuboctahedra, corners with three equivalent SbI6 octahedra, faces with seven CsI12 cuboctahedra, and faces with four equivalent SbI6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cs–I bond distances ranging from 4.27–4.49 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 SbI6 octahedra. There are six shorter (4.29 Å) and six longer (4.39 Å) Cs–I bond lengths. Sb3+ is bonded to six I1- atoms to form SbI6 octahedra that share corners with three equivalent CsI12 cuboctahedra, faces with seven CsI12 cuboctahedra, and a faceface with one SbI6 octahedra. There are three shorter (2.93 Å) and three longer (3.21 Å) Sb–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 Sb3+ atom. In the second I1- site, I1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2Pd(IBr2)2 by Materials Project

Cs2Pd(IBr2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to three equivalent I1- and eight equivalent Br1- atoms. There are one shorter (4.27 Å) and two longer (4.31 Å) Cs–I bond lengths. There are a spread of Cs–Br bond distances ranging from 3.79–3.96 Å. Pd4+ is bonded in an octahedral geometry to two equivalent I1- and four equivalent Br1- atoms. Both Pd–I bond lengths are 3.15 Å. All Pd–Br bond lengths are 2.48 Å. I1- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Pd4+, one I1-, and eight equivalent Br1- atoms. The I–I bond length is 2.87 Å. There are a spread of I–Br bond distances ranging from 3.89–4.04 Å. Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Pd4+, and four equivalent I1- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs4PbBr6 by Materials Project

Cs4PbBr6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. All Cs–Br bond lengths are 3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.77–3.93 Å. Pb2+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Pb–Br bond lengths are 3.07 Å. Br1- is bonded to five Cs1+ and one Pb2+ atom to form a mixture of distorted corner, edge, and face-sharing BrCs5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Cr2Br9 by Materials Project

Cs3Cr2Br9 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 Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with nine CsBr12 cuboctahedra, corners with three equivalent CrBr6 octahedra, faces with seven CsBr12 cuboctahedra, and faces with four equivalent CrBr6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Br bond distances ranging from 3.81–4.30 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with six equivalent CrBr6 octahedra. There are six shorter (3.88 Å) and six longer (3.90 Å) Cs–Br bond lengths. Cr3+ is bonded to six Br1- atoms to form CrBr6 octahedra that share corners with three equivalent CsBr12 cuboctahedra, faces with seven CsBr12 cuboctahedra, and a faceface with one CrBr6 octahedra. There are three shorter (2.47 Å) and three longer (2.60 Å) Cr–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Cr3+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs3Cu2I5 by Materials Project

Cs3Cu2I5 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 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.94–4.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.83–4.10 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three I1- atoms. There are one shorter (2.53 Å) and two longer (2.58 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted tetrahedral geometry to four I1- atoms. There are a spread of Cu–I bond distances ranging from 2.58–2.80 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to five Cs1+ and two Cu1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cu1+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cu1+ atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to six Cs1+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsMgH3 by Materials Project

CsMgH3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve H1- atoms to form CsH12 cuboctahedra that share corners with six equivalent CsH12 cuboctahedra, corners with six equivalent MgH6 octahedra, faces with eight equivalent CsH12 cuboctahedra, and faces with six equivalent MgH6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are six shorter (3.13 Å) and six longer (3.21 Å) Cs–H bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve H1- atoms to form distorted CsH12 cuboctahedra that share corners with nine equivalent CsH12 cuboctahedra, corners with three equivalent MgH6 octahedra, faces with seven CsH12 cuboctahedra, and faces with seven MgH6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Cs–H bond distances ranging from 3.16–3.23 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six equivalent H1- atoms to form MgH6 octahedra that share corners with six equivalent CsH12 cuboctahedra, faces with six equivalent CsH12 cuboctahedra, and faces with two equivalent MgH6 octahedra. All Mg–H bond lengths are 1.99 Å. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with three equivalent CsH12 cuboctahedra, corners with three equivalent MgH6 octahedra, faces with seven CsH12 cuboctahedra, and a faceface with one MgH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.03 Å) and three longer (2.08 Å) Mg–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Mg2+ atoms. In the second H1- site, H1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mg2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs3MgH5 by Materials Project

Cs3MgH5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six H1- atoms. There are a spread of Cs–H bond distances ranging from 3.15–3.41 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Cs–H bond distances ranging from 3.10–3.42 Å. Mg2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mg–H bond lengths are 1.87 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. In the second H1- site, H1- is bonded in a distorted single-bond geometry to four Cs1+ and one Mg2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs3H(SeO4)2 by Materials Project

Cs3H(SeO4)2 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 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.55 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are two shorter (3.14 Å) and four longer (3.23 Å) Cs–O bond lengths. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2Sb4S7 by Materials Project

Cs2Sb4S7 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 S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–3.95 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 3.59–4.25 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.41–3.23 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.78 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.94 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.39–3.26 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Cs1+ and four Sb3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and two Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs3MnBr5 by Materials Project

Cs3MnBr5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are two shorter (3.90 Å) and eight longer (4.11 Å) Cs–Br bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.63–3.87 Å. Mn2+ is bonded in a tetrahedral geometry to four equivalent Br1- atoms. All Mn–Br bond lengths are 2.49 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Mn2+ atom. In the second Br1- site, Br1- is bonded to six Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°.

36 MATERIALS SCIENCE↗
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Materials Data on CsCuBr3 by Materials Project

CsCuBr3 crystallizes in the orthorhombic C222_1 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 Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.63–4.34 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra and faces with eight equivalent CuBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.80–4.03 Å. Cu2+ is bonded to six Br1- atoms to form distorted CuBr6 octahedra that share corners with three equivalent CuBr6 octahedra, faces with four equivalent CsBr12 cuboctahedra, and a faceface with one CuBr6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–Br bond distances ranging from 2.37–3.29 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and two equivalent Cu2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Cu2+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Cu2+ atoms. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3HgCl5 by Materials Project

Cs3HgCl5 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 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–4.04 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 3.41–3.78 Å. Hg2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.51 Å) and one longer (2.60 Å) Hg–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Cs1+ and one Hg2+ atom. In the second Cl1- site, Cl1- is bonded to six Cs1+ atoms to form face-sharing ClCs6 octahedra. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the fourth 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 CsNbO3 by Materials Project

CsNbO3 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 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.49 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 2.96–3.46 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.43 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Nb5+ atoms.

36 MATERIALS SCIENCE↗