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DOE OSTI2020

Materials Data on CsNdO3 by Materials Project

CsNdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent NdO6 octahedra. All Cs–O bond lengths are 3.34 Å. Nd is bonded to six equivalent O atoms to form NdO6 octahedra that share corners with six equivalent NdO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–O bond lengths are 2.36 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSm(PO3)4 by Materials Project

CsSm(PO3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.52 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.52 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.52 Å. There are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.52 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.42–2.49 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.49 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Sm3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Sm3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Sm3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Sm3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Sm3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Sm3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Sm3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Sm3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Sm3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Sm3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Sm3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Sm3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Sm3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Sm3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Sm3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Sm3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Sm3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Sm3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsH2F3 by Materials Project

CsH2F3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two H1+ and eight F1- atoms. There are one shorter (3.13 Å) and one longer (3.25 Å) Cs–H bond lengths. There are a spread of Cs–F bond distances ranging from 3.01–3.30 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.31 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one Cs1+ and two F1- atoms. There is one shorter (1.04 Å) and one longer (1.30 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.02 Å) and one longer (1.34 Å) H–F bond length. In the third H1+ site, H1+ is bonded in a linear geometry to one Cs1+ and two F1- atoms. There is one shorter (1.03 Å) and one longer (1.30 Å) H–F bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.02 Å) and one longer (1.33 Å) H–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two H1+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCaH2N9O by Materials Project

CsCaN9H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to eleven N+0.33-, one H1+, and one O2- atom. There are a spread of Cs–N bond distances ranging from 3.24–3.69 Å. The Cs–H bond length is 3.26 Å. The Cs–O bond length is 3.41 Å. Ca2+ is bonded to six N+0.33- and one O2- atom to form edge-sharing CaN6O pentagonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.45–2.60 Å. The Ca–O bond length is 2.43 Å. There are nine inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ca2+, and one N+0.33- atom. The N–N bond length is 1.18 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.19 Å. In the third N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Cs1+, one Ca2+, and one N+0.33- atom. In the fourth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one Cs1+, two equivalent Ca2+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the fifth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Cs1+ and two N+0.33- atoms. The N–N bond length is 1.17 Å. In the sixth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Ca2+ and one N+0.33- atom. In the seventh N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two equivalent Cs1+, one Ca2+, and one N+0.33- atom. The N–N bond length is 1.19 Å. In the eighth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two equivalent Cs1+ and two N+0.33- atoms. The N–N bond length is 1.18 Å. In the ninth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one N+0.33- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Cs1+, one Ca2+, and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSmO3 by Materials Project

CsSmO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent SmO6 octahedra. All Cs–O bond lengths are 3.29 Å. Sm is bonded to six equivalent O atoms to form SmO6 octahedra that share corners with six equivalent SmO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–O bond lengths are 2.33 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSrO3 by Materials Project

CsSrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent SrO6 octahedra. All Cs–O bond lengths are 3.49 Å. Sr is bonded to six equivalent O atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.46 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRb3 by Materials Project

CsRb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Rb atoms to form a mixture of face and corner-sharing CsRb12 cuboctahedra. There are six shorter (5.14 Å) and six longer (5.19 Å) Cs–Rb bond lengths. Rb is bonded in a 4-coordinate geometry to four equivalent Cs and six equivalent Rb atoms. There are four shorter (5.09 Å) and two longer (5.12 Å) Rb–Rb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHg3 by Materials Project

CsHg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Hg atoms to form a mixture of distorted corner and face-sharing CsHg12 cuboctahedra. There are six shorter (3.94 Å) and six longer (3.95 Å) Cs–Hg bond lengths. Hg is bonded in a 4-coordinate geometry to four equivalent Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsB by Materials Project

BCs is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to six equivalent B atoms to form a mixture of edge and corner-sharing CsB6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–B bond lengths are 3.46 Å. B is bonded to six equivalent Cs atoms to form a mixture of edge and corner-sharing BCs6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3ReO5 by Materials Project

Cs3ReO5 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.66 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.64 Å. In the third Cs1+ site, Cs1+ is bonded to five O2- atoms to form CsO5 square pyramids that share corners with five equivalent ReO5 trigonal bipyramids. There are a spread of Cs–O bond distances ranging from 2.91–3.12 Å. Re7+ is bonded to five O2- atoms to form distorted ReO5 trigonal bipyramids that share corners with five equivalent CsO5 square pyramids. There is one shorter (1.80 Å) and four longer (1.86 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Re7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCdO3 by Materials Project

CsCdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent CdO6 octahedra. All Cs–O bond lengths are 3.21 Å. Cd is bonded to six equivalent O atoms to form CdO6 octahedra that share corners with six equivalent CdO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.27 Å. O is bonded to four equivalent Cs and two equivalent Cd atoms to form a mixture of distorted face, edge, and corner-sharing OCs4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Pr(MoO4)3 by Materials Project

Cs3Pr(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.68 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 3.07–3.41 Å. In the third Cs1+ site, Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with two equivalent CsO8 hexagonal bipyramids, corners with four MoO4 tetrahedra, edges with two equivalent MoO4 tetrahedra, and faces with two equivalent CsO8 hexagonal bipyramids. There are a spread of Cs–O bond distances ranging from 3.21–3.54 Å. Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.40–2.52 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CsO8 hexagonal bipyramids, a cornercorner with one PrO7 pentagonal bipyramid, and edges with two equivalent CsO8 hexagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent PrO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.81 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CsO8 hexagonal bipyramids and corners with three equivalent PrO7 pentagonal bipyramids. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Pr3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one Pr3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Pr3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Pr3+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSeO4 by Materials Project

CsSeO4 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve equivalent O atoms. There are four shorter (3.21 Å) and eight longer (3.49 Å) Cs–O bond lengths. Se is bonded in a tetrahedral geometry to four equivalent O atoms. All Se–O bond lengths are 1.68 Å. O is bonded in a distorted single-bond geometry to three equivalent Cs and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTeO3 by Materials Project

CsTeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent TeO6 octahedra. All Cs–O bond lengths are 3.01 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 2.13 Å. O is bonded to four equivalent Cs and two equivalent Te atoms to form a mixture of distorted face, edge, and corner-sharing OCs4Te2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3SbS3 by Materials Project

Cs3SbS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six equivalent S2- atoms to form a mixture of distorted corner, edge, and face-sharing CsS6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are three shorter (3.50 Å) and three longer (3.64 Å) Cs–S bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.49 Å) and three longer (3.71 Å) Cs–S bond lengths. In the third Cs1+ site, Cs1+ is bonded to six equivalent S2- atoms to form a mixture of corner, edge, and face-sharing CsS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are three shorter (3.84 Å) and three longer (3.99 Å) Cs–S bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.46 Å. S2- is bonded in a 7-coordinate geometry to six Cs1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsH3AuN by Materials Project

CsAuNH3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to six equivalent Au1-, one N3-, and two H1+ atoms. There are a spread of Cs–Au bond distances ranging from 3.67–3.90 Å. The Cs–N bond length is 3.31 Å. There are one shorter (3.25 Å) and one longer (3.45 Å) Cs–H bond lengths. Au1- is bonded in a 8-coordinate geometry to six equivalent Cs1+ and two equivalent Au1- atoms. There are one shorter (3.12 Å) and one longer (3.24 Å) Au–Au bond lengths. N3- is bonded in a trigonal non-coplanar geometry to one Cs1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2B12OF12 by Materials Project

Cs2B12OF12 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.15–3.49 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven F1- atoms. There are one shorter (3.22 Å) and one longer (3.39 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 3.17–3.61 Å. There are twelve inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.40 Å. In the second B1+ site, B1+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.39 Å. In the third B1+ site, B1+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.39 Å. In the fourth B1+ site, B1+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.39 Å. In the fifth B1+ site, B1+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.40 Å. In the sixth B1+ site, B1+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.40 Å. In the seventh B1+ site, B1+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.40 Å. In the eighth B1+ site, B1+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.40 Å. In the ninth B1+ site, B1+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.39 Å. In the tenth B1+ site, B1+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.40 Å. In the eleventh B1+ site, B1+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.40 Å. In the twelfth B1+ site, B1+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.39 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+ atoms. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one B1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one B1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one B1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one B1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to two Cs1+ and one B1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to two Cs1+ and one B1+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to two Cs1+ and one B1+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to two Cs1+ and one B1+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one B1+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to two Cs1+ and one B1+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one B1+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one B1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2VHO4 by Materials Project

Cs2VHO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to one H1+ and six O2- atoms. The Cs–H bond length is 3.15 Å. There are a spread of Cs–O bond distances ranging from 2.86–3.69 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.94 Å) and one longer (3.12 Å) Cs–O bond lengths. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.71 Å) and two longer (1.80 Å) V–O bond length. H1+ is bonded in a linear geometry to one Cs1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.23 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 V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one V5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one V5+ atom.

36 MATERIALS SCIENCE↗