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DOE OSTI2020

Materials Data on Cs2SbCl6 by Materials Project

Cs2SbCl6 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.77–3.83 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six Cl atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Sb–Cl bond lengths are 2.50 Å. In the second Sb site, Sb is bonded to six Cl atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. There are two shorter (2.57 Å) and four longer (2.58 Å) Sb–Cl bond lengths. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Cs and one Sb atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Sb square pyramids. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Sb atom. In the third Cl site, Cl is bonded to four equivalent Cs and one Sb atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Sb square pyramids. In the fourth Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Sb by Materials Project

Cs2Sb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to five Cs1+ and six Sb2- atoms. There are a spread of Cs–Cs bond distances ranging from 3.82–4.28 Å. There are a spread of Cs–Sb bond distances ranging from 3.97–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three equivalent Cs1+ and six Sb2- atoms. There are a spread of Cs–Sb bond distances ranging from 3.94–4.29 Å. In the third Cs1+ site, Cs1+ is bonded to four Sb2- atoms to form a mixture of distorted edge and corner-sharing CsSb4 tetrahedra. There are a spread of Cs–Sb bond distances ranging from 3.71–4.05 Å. In the fourth Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three equivalent Sb2- atoms. There are one shorter (3.98 Å) and two longer (4.17 Å) Cs–Sb bond lengths. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 11-coordinate geometry to ten Cs1+ and one Sb2- atom. The Sb–Sb bond length is 2.97 Å. In the second Sb2- site, Sb2- is bonded in a 10-coordinate geometry to nine Cs1+ and one Sb2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Re6S8Cl7 by Materials Project

Cs5Re6S8Cl7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to four S2- and five Cl1- atoms. There are a spread of Cs–S bond distances ranging from 3.66–3.84 Å. There are a spread of Cs–Cl bond distances ranging from 3.31–3.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to six S2- and four Cl1- atoms. There are three shorter (3.63 Å) and three longer (4.01 Å) Cs–S bond lengths. There are one shorter (3.67 Å) and three longer (3.73 Å) Cs–Cl bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to six S2- and three equivalent Cl1- atoms. There are three shorter (3.66 Å) and three longer (4.00 Å) Cs–S bond lengths. All Cs–Cl bond lengths are 3.66 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are one shorter (2.42 Å) and three longer (2.43 Å) Re–S bond lengths. The Re–Cl bond length is 2.45 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are one shorter (2.42 Å) and three longer (2.43 Å) Re–S bond lengths. The Re–Cl bond length is 2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+ and three Re3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+ and three Re3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Re3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Re3+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a tetrahedral geometry to four Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Mn(Cl2O)2 by Materials Project

Cs2Mn(OCl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to two equivalent O and eight Cl atoms. There are one shorter (3.26 Å) and one longer (3.76 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.53–3.82 Å. Mn is bonded in a distorted octahedral geometry to two equivalent O and four Cl atoms. Both Mn–O bond lengths are 1.72 Å. All Mn–Cl bond lengths are 2.36 Å. O is bonded in a single-bond geometry to two equivalent Cs and one Mn atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Mn atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMoN2 by Materials Project

CsMoN2 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 2-coordinate geometry to two equivalent Cs1+ and ten N3- atoms. Both Cs–Cs bond lengths are 3.80 Å. There are a spread of Cs–N bond distances ranging from 3.49–3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to four Cs1+ and twelve N3- atoms. Both Cs–Cs bond lengths are 3.79 Å. There are a spread of Cs–N bond distances ranging from 3.46–3.82 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. All Mo–N bond lengths are 1.90 Å. In the second Mo5+ site, Mo5+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. All Mo–N bond lengths are 1.90 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Mo5+ atoms. In the second N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Mo5+ atoms. In the third N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Mo5+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two equivalent Mo5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHo by Materials Project

CsHo is alpha La-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cs is bonded to six equivalent Cs and six equivalent Ho atoms to form CsCs6Ho6 cuboctahedra that share corners with eighteen equivalent CsCs6Ho6 cuboctahedra, edges with six equivalent CsCs6Ho6 cuboctahedra, edges with twelve equivalent HoCs6Ho6 cuboctahedra, faces with eight equivalent CsCs6Ho6 cuboctahedra, and faces with twelve equivalent HoCs6Ho6 cuboctahedra. All Cs–Cs bond lengths are 3.77 Å. All Cs–Ho bond lengths are 4.36 Å. Ho is bonded to six equivalent Cs and six equivalent Ho atoms to form HoCs6Ho6 cuboctahedra that share corners with eighteen equivalent HoCs6Ho6 cuboctahedra, edges with six equivalent HoCs6Ho6 cuboctahedra, edges with twelve equivalent CsCs6Ho6 cuboctahedra, faces with eight equivalent HoCs6Ho6 cuboctahedra, and faces with twelve equivalent CsCs6Ho6 cuboctahedra. All Ho–Ho bond lengths are 3.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHfMg30O31 by Materials Project

CsMg30HfO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs is bonded to six O atoms to form CsO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.49 Å) and five longer (2.50 Å) Cs–O bond lengths. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent CsO6 octahedra, corners with two equivalent HfO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 1.87–2.28 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.88–2.28 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.88–2.26 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.12 Å) and two longer (2.23 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.22 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.14–2.25 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CsO6 octahedra, an edgeedge with one HfO6 octahedra, edges with seven MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Mg–O bond distances ranging from 2.17–2.22 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mg–O bond distances ranging from 2.17–2.20 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, an edgeedge with one CsO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Mg–O bond distances ranging from 2.14–2.26 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.25 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mg–O bond distances ranging from 2.12–2.27 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.26 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Mg–O bond distances ranging from 2.13–2.25 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, an edgeedge with one HfO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Mg–O bond distances ranging from 2.14–2.27 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CsO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Mg–O bond distances ranging from 2.13–2.26 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.24 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–O bond distances ranging from 2.09–2.14 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to one Cs and five Mg atoms to form a mixture of distorted edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the tenth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the eleventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the thirteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourteenth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventeenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg6Mo by Materials Project

CsMg6Mo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to twelve Mg atoms to form a mixture of distorted corner and face-sharing CsMg12 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.63–3.69 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, eight Mg, and one Mo atom. There are a spread of Mg–Mg bond distances ranging from 3.23–3.31 Å. The Mg–Mo bond length is 3.57 Å. In the second Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cs, four equivalent Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.83 Å. In the third Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cs, four equivalent Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.84 Å. In the fourth Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cs, four equivalent Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.82 Å. Mo is bonded in a distorted body-centered cubic geometry to ten Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4(BSe)9 by Materials Project

Cs4(BSe)9 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 10-coordinate geometry to two B+0.33- and eight Se+0.11- atoms. There are one shorter (3.82 Å) and one longer (3.93 Å) Cs–B bond lengths. There are a spread of Cs–Se bond distances ranging from 3.71–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to two B+0.33- and eight Se+0.11- atoms. There are one shorter (3.74 Å) and one longer (3.91 Å) Cs–B bond lengths. There are a spread of Cs–Se bond distances ranging from 3.68–4.05 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+0.11- atoms. There are a spread of Cs–Se bond distances ranging from 3.64–4.11 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+0.11- atoms. There are a spread of Cs–Se bond distances ranging from 3.86–4.32 Å. There are nine inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. There is three shorter (1.77 Å) and two longer (1.78 Å) B–B bond length. The B–Se bond length is 2.02 Å. In the second B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There is two shorter (1.78 Å) and two longer (1.80 Å) B–B bond length. The B–Se bond length is 2.02 Å. In the third B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. There is one shorter (1.77 Å) and two longer (1.78 Å) B–B bond length. The B–Se bond length is 2.01 Å. In the fourth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There is one shorter (1.78 Å) and one longer (1.79 Å) B–B bond length. The B–Se bond length is 2.01 Å. In the fifth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. The B–B bond length is 1.78 Å. The B–Se bond length is 2.02 Å. In the sixth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. The B–Se bond length is 2.01 Å. In the seventh B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to one Cs1+ and three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.92–2.00 Å. In the eighth B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to two Cs1+ and three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.92–1.99 Å. In the ninth B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to one Cs1+ and three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.92–2.00 Å. There are nine inequivalent Se+0.11- sites. In the first Se+0.11- site, Se+0.11- is bonded in a distorted water-like geometry to three Cs1+ and two B+0.33- atoms. In the second Se+0.11- site, Se+0.11- is bonded in a distorted water-like geometry to three Cs1+ and two B+0.33- atoms. In the third Se+0.11- site, Se+0.11- is bonded in a distorted L-shaped geometry to two Cs1+ and two B+0.33- atoms. In the fourth Se+0.11- site, Se+0.11- is bonded in a distorted water-like geometry to three Cs1+ and two B+0.33- atoms. In the fifth Se+0.11- site, Se+0.11- is bonded in a distorted water-like geometry to three Cs1+ and two B+0.33- atoms. In the sixth Se+0.11- site, Se+0.11- is bonded in a distorted water-like geometry to two Cs1+ and two B+0.33- atoms. In the seventh Se+0.11- site, Se+0.11- is bonded in a distorted single-bond geometry to six Cs1+ and one B+0.33- atom. In the eighth Se+0.11- site, Se+0.11- is bonded in a distorted single-bond geometry to five Cs1+ and one B+0.33- atom. In the ninth Se+0.11- site, Se+0.11- is bonded in a distorted single-bond geometry to five Cs1+ and one B+0.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGa9Au5 by Materials Project

CsAu5Ga9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to six equivalent Au and eighteen Ga atoms. All Cs–Au bond lengths are 4.04 Å. There are six shorter (4.07 Å) and twelve longer (4.13 Å) Cs–Ga bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a distorted q6 geometry to nine Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.79–2.84 Å. In the second Au site, Au is bonded in a 6-coordinate geometry to two equivalent Cs and six Ga atoms. There are two shorter (2.61 Å) and four longer (2.64 Å) Au–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Cs and four Au atoms. In the second Ga site, Ga is bonded to two equivalent Cs and four Au atoms to form a mixture of distorted edge, corner, and face-sharing GaCs2Au4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsC(OF)2 by Materials Project

CsC(OF)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to six equivalent O and four F atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.25 Å. There are a spread of Cs–F bond distances ranging from 3.17–3.40 Å. C is bonded in a tetrahedral geometry to two equivalent O and two F atoms. Both C–O bond lengths are 1.31 Å. There is one shorter (1.45 Å) and one longer (1.47 Å) C–F bond length. O is bonded in a single-bond geometry to three equivalent Cs and one C atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cs and one C atom. In the second F site, F is bonded in a single-bond geometry to three equivalent Cs and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMnCl3O2 by Materials Project

CsMnO2Cl3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Cs is bonded to four equivalent O and eight Cl atoms to form a mixture of distorted corner, edge, and face-sharing CsCl8O4 cuboctahedra. There are two shorter (3.43 Å) and two longer (3.52 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.65–3.84 Å. Mn is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Mn–O bond lengths are 2.05 Å. There are two shorter (2.29 Å) and two longer (2.62 Å) Mn–Cl bond lengths. O is bonded in a 1-coordinate geometry to two equivalent Cs, one Mn, and one O atom. The O–O bond length is 1.31 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two equivalent Mn atoms. In the second Cl site, Cl is bonded in a distorted single-bond geometry to three equivalent Cs and one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs11Fe10S16O by Materials Project

Cs11Fe10S16O crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Cs–S bond lengths are 3.84 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to four equivalent S2- and one O2- atom. All Cs–S bond lengths are 3.64 Å. The Cs–O bond length is 3.13 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to six S2- and one O2- atom. There are two shorter (3.54 Å) and four longer (3.82 Å) Cs–S bond lengths. The Cs–O bond length is 2.96 Å. In the fourth Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.67 Å) and four longer (3.69 Å) Cs–S bond lengths. There are two inequivalent Fe+2.30+ sites. In the first Fe+2.30+ site, Fe+2.30+ is bonded to four equivalent S2- atoms to form edge-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.33 Å. In the second Fe+2.30+ site, Fe+2.30+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.47 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four Cs1+ and three Fe+2.30+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Fe+2.30+ atoms. O2- is bonded in an octahedral geometry to six Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3ScO3 by Materials Project

Cs3ScO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six 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 2.90–3.53 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 2.79–3.42 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.68 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 3.04–3.38 Å. In the fifth 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 2.78–3.43 Å. In the sixth 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 2.88–3.56 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to four O2- atoms to form edge-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.97–2.06 Å. In the second Sc3+ site, Sc3+ is bonded to four O2- atoms to form edge-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.97–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to six Cs1+ and one Sc3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Sc3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Sc3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Sc3+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Gd(PO4)2 by Materials Project

Cs3Gd(PO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six 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 2.98–3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.70 Å. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.51 Å. In the fourth 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 2.96–3.55 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.54 Å. In the sixth Cs1+ site, Cs1+ is bonded to eight O2- atoms to form CsO8 hexagonal bipyramids that share corners with two PO4 tetrahedra, an edgeedge with one GdO6 octahedra, edges with three PO4 tetrahedra, and a faceface with one GdO6 octahedra. There are a spread of Cs–O bond distances ranging from 3.02–3.47 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one CsO8 hexagonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.25–2.44 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one CsO8 hexagonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.25–2.44 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CsO8 hexagonal bipyramid, a cornercorner with one GdO6 octahedra, an edgeedge with one CsO8 hexagonal bipyramid, and an edgeedge with one GdO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three GdO6 octahedra and an edgeedge with one CsO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 10–24°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CsO8 hexagonal bipyramid, a cornercorner with one GdO6 octahedra, an edgeedge with one CsO8 hexagonal bipyramid, and an edgeedge with one GdO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three GdO6 octahedra. The corner-sharing octahedra tilt angles range from 4–27°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Gd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+, one Gd3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Gd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Gd3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Gd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Gd3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Gd3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Cs1+, one Gd3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Gd3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Cs1+, one Gd3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Gd3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Gd3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Re6Se8(Cl3O)2 by Materials Project

Cs3Re6Se8(OCl3)2 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 11-coordinate geometry to five Se2-, one O2-, and five Cl1- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.03 Å. The Cs–O bond length is 3.18 Å. There are a spread of Cs–Cl bond distances ranging from 3.55–4.04 Å. In the second Cs1+ site, Cs1+ is bonded to six Se2-, two equivalent O2-, and four Cl1- atoms to form distorted CsSe6Cl4O2 cuboctahedra that share corners with eight ReSe4Cl square pyramids, edges with four ReSe4Cl square pyramids, and faces with two equivalent ReSe4Cl square pyramids. There are a spread of Cs–Se bond distances ranging from 3.98–4.10 Å. Both Cs–O bond lengths are 3.59 Å. There are two shorter (3.46 Å) and two longer (3.62 Å) Cs–Cl bond lengths. There are three inequivalent Re+3.83+ sites. In the first Re+3.83+ site, Re+3.83+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share corners with two equivalent CsSe6Cl4O2 cuboctahedra, an edgeedge with one CsSe6Cl4O2 cuboctahedra, and edges with four ReSe4Cl square pyramids. There are two shorter (2.51 Å) and two longer (2.54 Å) Re–Se bond lengths. The Re–Cl bond length is 2.45 Å. In the second Re+3.83+ site, Re+3.83+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share a cornercorner with one CsSe6Cl4O2 cuboctahedra, an edgeedge with one CsSe6Cl4O2 cuboctahedra, and edges with four ReSe4Cl square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.58 Å. The Re–Cl bond length is 2.42 Å. In the third Re+3.83+ site, Re+3.83+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share a cornercorner with one CsSe6Cl4O2 cuboctahedra, edges with four ReSe4Cl square pyramids, and a faceface with one CsSe6Cl4O2 cuboctahedra. There are a spread of Re–Se bond distances ranging from 2.55–2.57 Å. The Re–Cl bond length is 2.43 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+, three Re+3.83+, and one O2- atom. The Se–O bond length is 3.72 Å. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to two equivalent Cs1+ and three Re+3.83+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. O2- is bonded in a 1-coordinate geometry to two Cs1+, one Se2-, and three Cl1- atoms. There are a spread of O–Cl bond distances ranging from 3.12–3.60 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re+3.83+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Re+3.83+, and two equivalent O2- atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+, one Re+3.83+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2ZnI4 by Materials Project

Cs2ZnI4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six 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 3.86–4.51 Å. In the second 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 3.87–4.49 Å. In the third 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 3.86–4.41 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Cs–I bond distances ranging from 4.05–4.42 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Cs–I bond distances ranging from 4.04–4.45 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Cs–I bond distances ranging from 4.03–4.24 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Zn–I bond distances ranging from 2.63–2.65 Å. In the second Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Zn–I bond distances ranging from 2.63–2.65 Å. In the third Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Zn–I bond distances ranging from 2.63–2.65 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to three Cs1+ and one Zn2+ atom. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to three Cs1+ and one Zn2+ atom. In the eighth I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the ninth I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the tenth I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the eleventh I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the twelfth I1- site, I1- is bonded in a distorted single-bond geometry to three Cs1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRb by Materials Project

RbCs crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent Rb atoms. All Cs–Cs bond lengths are 5.17 Å. All Cs–Rb bond lengths are 5.04 Å. Rb is bonded in a 8-coordinate geometry to four equivalent Cs atoms.

36 MATERIALS SCIENCE↗