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DOE OSTI2020

Materials Data on Cs3Re3(SI)4 by Materials Project

Cs3Re3(SI)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to four equivalent S2- and six I1- atoms. All Cs–S bond lengths are 3.72 Å. There are two shorter (4.05 Å) and four longer (4.10 Å) Cs–I bond lengths. Re3+ is bonded to four equivalent S2- and one I1- atom to form edge-sharing ReS4I square pyramids. All Re–S bond lengths are 2.43 Å. The Re–I bond length is 2.83 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Re3+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Re3+ atom. In the second I1- site, I1- is bonded to six equivalent Cs1+ atoms to form distorted corner-sharing ICs6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Cu2(BiS2)5 by Materials Project

Cs3Bi5Cu2S10 crystallizes in the orthorhombic Pnnm 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 S2- atoms. There are four shorter (3.44 Å) and two longer (3.46 Å) Cs–S bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.48–3.80 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with four BiS6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cu–S bond distances ranging from 2.34–2.69 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, edges with six BiS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Bi–S bond distances ranging from 2.68–3.08 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share corners with three BiS6 octahedra, edges with five BiS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–41°. There are a spread of Bi–S bond distances ranging from 2.65–3.24 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with four equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with eight BiS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.85 Å) and four longer (2.90 Å) Bi–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cs1+, one Cu1+, and two equivalent Bi3+ atoms to form distorted SCs3CuBi2 octahedra that share corners with seven SCs3CuBi2 octahedra, corners with two equivalent SCs2Bi3 square pyramids, edges with three SCs3CuBi2 octahedra, edges with two equivalent SCs2Bi3 square pyramids, and a faceface with one SCs2CuBi3 octahedra. The corner-sharing octahedra tilt angles range from 0–74°. In the second S2- site, S2- is bonded to two equivalent Cs1+, one Cu1+, and three Bi3+ atoms to form distorted SCs2CuBi3 octahedra that share corners with three SCs3CuBi2 octahedra, corners with two equivalent SCs2Bi3 square pyramids, edges with six SCs2CuBi3 octahedra, an edgeedge with one SCs2Bi3 square pyramid, and a faceface with one SCs3CuBi2 octahedra. The corner-sharing octahedra tilt angles range from 0–74°. In the third S2- site, S2- is bonded to one Cs1+ and five Bi3+ atoms to form SCsBi5 octahedra that share corners with six SCs3CuBi2 octahedra, edges with eight SCs3CuBi2 octahedra, and edges with two equivalent SCs2Bi3 square pyramids. The corner-sharing octahedra tilt angles range from 0–46°. In the fourth S2- site, S2- is bonded to two equivalent Cs1+ and three Bi3+ atoms to form SCs2Bi3 square pyramids that share corners with four SCs3CuBi2 octahedra, corners with two equivalent SCs2Bi3 square pyramids, edges with five SCs3CuBi2 octahedra, and edges with three equivalent SCs2Bi3 square pyramids. The corner-sharing octahedra tilt angles range from 6–69°. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Cu1+, and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Bi2I9 by Materials Project

Cs3Bi2I9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Cs–I bond distances ranging from 4.21–4.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven I1- atoms. There are a spread of Cs–I bond distances ranging from 4.13–4.53 Å. Bi3+ is bonded to six I1- atoms to form face-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.99–3.27 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Cs1+ and two equivalent Bi3+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent Cs1+ and one Bi3+ atom. In the third I1- site, I1- is bonded to three Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted face and corner-sharing ICs3Bi2 square pyramids. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRe6S8Br3 by Materials Project

CsRe6S8Br3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to four S2- and five Br1- atoms. There are a spread of Cs–S bond distances ranging from 3.83–3.93 Å. There are a spread of Cs–Br bond distances ranging from 3.79–3.99 Å. There are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of edge and corner-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.43 Å. The Re–Br bond length is 2.57 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of edge and corner-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.43 Å. The Re–Br bond length is 2.57 Å. In the third Re3+ site, Re3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.51 Å. In the fourth Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of edge and corner-sharing ReS4Br square pyramids. There are two shorter (2.41 Å) and two longer (2.42 Å) Re–S bond lengths. The Re–Br bond length is 2.68 Å. In the fifth Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of edge and corner-sharing ReS4Br square pyramids. There are two shorter (2.41 Å) and two longer (2.42 Å) Re–S bond lengths. The Re–Br bond length is 2.68 Å. In the sixth Re3+ site, Re3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.51 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re3+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Re3+ atoms. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHo2Cu3Se5 by Materials Project

CsHo2Cu3Se5 crystallizes in the triclinic P1 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 Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.50–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.51–3.67 Å. There are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four HoSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ho–Se bond distances ranging from 2.82–2.94 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four HoSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ho–Se bond distances ranging from 2.83–2.94 Å. In the third Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four HoSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ho–Se bond distances ranging from 2.82–2.94 Å. In the fourth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four HoSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ho–Se bond distances ranging from 2.82–2.93 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HoSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three HoSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Cu–Se bond distances ranging from 2.48–2.54 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four HoSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.37–2.80 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four HoSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.37–2.80 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HoSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three HoSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–61°. There are a spread of Cu–Se bond distances ranging from 2.48–2.55 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HoSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three HoSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Cu–Se bond distances ranging from 2.50–2.53 Å. In the sixth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HoSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three HoSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Cu–Se bond distances ranging from 2.50–2.54 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cs1+, three Ho3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsHo3Cu2 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second Se2- site, Se2- is bonded to one Cs1+, three Ho3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsHo3Cu2 octahedra. The corner-sharing octahedral tilt angles are 55°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two Ho3+, and two equivalent Cu1+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and three Cu1+ atoms. In the fifth Se2- site, Se2- is bonded to one Cs1+, three Ho3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsHo3Cu2 octahedra. The corner-sharing octahedral tilt angles are 55°. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and three Cu1+ atoms. In the seventh Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and three Cu1+ atoms. In the eighth Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and three Cu1+ atoms. In the ninth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two Ho3+, and two equivalent Cu1+ atoms. In the tenth Se2- site, Se2- is bonded to one Cs1+, three Ho3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsHo3Cu2 octahedra. The corner-sharing octahedral tilt angles are 54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNiC3(SN)3 by Materials Project

CsNiC3(NS)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to three N3- and five S2- atoms. There are a spread of Cs–N bond distances ranging from 3.23–3.51 Å. There are a spread of Cs–S bond distances ranging from 3.57–3.84 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted octahedral geometry to two equivalent N3- and four S2- atoms. Both Ni–N bond lengths are 1.97 Å. There are two shorter (2.48 Å) and two longer (2.54 Å) Ni–S bond lengths. In the second Ni2+ site, Ni2+ is bonded in a distorted octahedral geometry to four N3- and two equivalent S2- atoms. There are two shorter (2.02 Å) and two longer (2.03 Å) Ni–N bond lengths. Both Ni–S bond lengths are 2.53 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ni2+, and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ni2+, and one C4+ atom. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Cs1+, one Ni2+, one C4+, and one S2- atom. The N–S bond length is 3.05 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ni2+, one C4+, and one N3- atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ni2+, and one C4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Cs1+, one Ni2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Ti(Si2O5)3 by Materials Project

Cs2TiSi6O15 crystallizes in the monoclinic Cc 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 O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.71 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.71 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to one Cs1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPbCl3 by Materials Project

CsPbCl3 is Ilmenite-like structured and crystallizes in the orthorhombic Amm2 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 Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.74–3.82 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are four shorter (3.74 Å) and two longer (3.82 Å) Cs–Cl bond lengths. Pb2+ is bonded to six Cl1- atoms to form corner-sharing PbCl6 octahedra. The corner-sharing octahedra tilt angles range from 11–20°. There are a spread of Pb–Cl bond distances ranging from 2.88–2.92 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Cs1+ and two equivalent Pb2+ atoms. In the third Cl1- site, Cl1- is bonded to two equivalent Cs1+ and two equivalent Pb2+ atoms to form distorted corner-sharing ClCs2Pb2 trigonal pyramids. In the fourth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Ru2Cl10O by Materials Project

Cs4Ru2OCl10 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 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.56–3.92 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 3.53–3.68 Å. Ru4+ is bonded to one O2- and five Cl1- atoms to form distorted corner-sharing RuCl5O octahedra. The corner-sharing octahedral tilt angles are 0°. The Ru–O bond length is 1.81 Å. There are a spread of Ru–Cl bond distances ranging from 2.37–2.40 Å. O2- is bonded in a linear geometry to two equivalent Ru4+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Ru4+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ru4+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ru4+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Ru4+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ru4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRe6Se8I3 by Materials Project

CsRe6Se8I3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to four Se2- and five I1- atoms. There are a spread of Cs–Se bond distances ranging from 4.04–4.17 Å. There are a spread of Cs–I bond distances ranging from 3.99–4.25 Å. There are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.65 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form a mixture of edge and corner-sharing ReSe4I square pyramids. There are one shorter (2.53 Å) and three longer (2.55 Å) Re–Se bond lengths. The Re–I bond length is 2.79 Å. In the third Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share corners with two ReSe4I square pyramids and edges with five ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.65 Å. In the fourth Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form a mixture of edge and corner-sharing ReSe4I square pyramids. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–I bond length is 2.88 Å. In the fifth Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form a mixture of edge and corner-sharing ReSe4I square pyramids. There are one shorter (2.53 Å) and three longer (2.55 Å) Re–Se bond lengths. The Re–I bond length is 2.79 Å. In the sixth Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form a mixture of edge and corner-sharing ReSe4I square pyramids. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–I bond length is 2.87 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Re3+ atom. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Re3+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Re3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Zr3S14 by Materials Project

Cs4Zr3S14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Cs–S bond distances ranging from 3.50–4.02 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.07 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven S+1.14- atoms to form distorted ZrS7 pentagonal bipyramids that share an edgeedge with one ZrS7 pentagonal bipyramid and a faceface with one ZrS8 hexagonal bipyramid. There are a spread of Zr–S bond distances ranging from 2.46–2.83 Å. In the second Zr4+ site, Zr4+ is bonded to eight S+1.14- atoms to form distorted face-sharing ZrS8 hexagonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.57–2.74 Å. There are seven inequivalent S+1.14- sites. In the first S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to four Cs1+, one Zr4+, and one S+1.14- atom. The S–S bond length is 2.09 Å. In the second S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Zr4+ atoms. In the third S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Cs1+, one Zr4+, and one S+1.14- atom. The S–S bond length is 2.09 Å. In the fourth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two Cs1+, two Zr4+, and one S+1.14- atom. The S–S bond length is 2.09 Å. In the fifth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Cs1+, two Zr4+, and one S+1.14- atom. In the sixth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two Zr4+, and one S+1.14- atom. In the seventh S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Cs1+, one Zr4+, and one S+1.14- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Bi8Se13 by Materials Project

Cs2Bi8Se13 is Orthorhombic Perovskite-like structured and 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 in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–4.11 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–3.95 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Bi–Se bond distances ranging from 2.92–3.07 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Bi–Se bond distances ranging from 2.79–3.22 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Bi–Se bond distances ranging from 2.80–3.27 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Bi–Se bond distances ranging from 2.79–3.13 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Bi–Se bond distances ranging from 2.84–3.19 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Bi–Se bond distances ranging from 2.79–3.29 Å. In the seventh Bi3+ site, Bi3+ is bonded to five Se2- atoms to form BiSe5 square pyramids that share corners with two equivalent BiSe6 octahedra and edges with four equivalent BiSe5 square pyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of Bi–Se bond distances ranging from 2.73–2.99 Å. In the eighth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three BiSe6 octahedra, corners with two equivalent BiSe5 square pyramids, and edges with five BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Bi–Se bond distances ranging from 2.75–3.29 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cs1+ and four Bi3+ atoms to form distorted SeCsBi4 trigonal bipyramids that share corners with five SeCs2Bi4 octahedra, corners with two equivalent SeCsBi4 trigonal bipyramids, edges with three SeBi6 octahedra, and edges with two equivalent SeBi5 square pyramids. The corner-sharing octahedra tilt angles range from 7–31°. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Cs1+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SeCs2Bi3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to two equivalent Cs1+ and four Bi3+ atoms to form distorted SeCs2Bi4 octahedra that share corners with two equivalent SeBi6 octahedra, corners with four SeCsBi4 trigonal bipyramids, and edges with seven SeBi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Bi3+ atoms. In the sixth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeCsBi4 trigonal bipyramids, edges with six SeBi6 octahedra, edges with two equivalent SeBi5 square pyramids, and edges with three SeCsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+ and two equivalent Bi3+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Bi3+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three equivalent Bi3+ atoms. In the tenth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with three SeBi6 octahedra, a cornercorner with one SeBi5 square pyramid, edges with nine SeBi6 octahedra, and edges with two equivalent SeCsBi4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–9°. In the eleventh Se2- site, Se2- is bonded to five Bi3+ atoms to form SeBi5 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeCsBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, edges with two equivalent SeBi5 square pyramids, and edges with three SeCsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+ and two equivalent Bi3+ atoms. In the thirteenth Se2- site, Se2- is bonded to one Cs1+ and four Bi3+ atoms to form distorted SeCsBi4 trigonal bipyramids that share a cornercorner with one SeCs2Bi4 octahedra, corners with two equivalent SeBi5 square pyramids, corners with three SeCsBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, an edgeedge with one SeBi5 square pyramid, and edges with two equivalent SeCs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsB9O14 by Materials Project

CsB9O14 crystallizes in the orthorhombic P222_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 ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.50 Å. In the second 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 3.16–3.46 Å. There are nine inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.40 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.41 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3B6H12S4Br by Materials Project

Cs3B6H12S4Br crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to eight H1+ and two equivalent Br1- atoms. There are a spread of Cs–H bond distances ranging from 3.14–3.35 Å. There are one shorter (3.62 Å) and one longer (3.65 Å) Cs–Br bond lengths. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded to two equivalent H1+ and two S2- atoms to form corner-sharing BH2S2 tetrahedra. Both B–H bond lengths are 1.21 Å. Both B–S bond lengths are 1.93 Å. In the second B1- site, B1- is bonded to two H1+ and two equivalent S2- atoms to form corner-sharing BH2S2 tetrahedra. Both B–H bond lengths are 1.22 Å. Both B–S bond lengths are 1.93 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B1- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three B1- atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent B1- atoms. Br1- is bonded to six equivalent Cs1+ atoms to form face-sharing BrCs6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3TbF6 by Materials Project

Cs3TbF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent TbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.84 Å. In the second Cs1+ site, Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent TbF6 octahedra. All Cs–F bond lengths are 3.58 Å. Tb3+ is bonded to six equivalent F1- atoms to form TbF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–F bond lengths are 2.21 Å. F1- is bonded in a distorted linear geometry to five Cs1+ and one Tb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsH2CO3 by Materials Project

CsCH2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to two equivalent H1+ and eight O2- atoms. There are one shorter (3.10 Å) and one longer (3.33 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.18–3.40 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsH(CO2)2 by Materials Project

CsH(CO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to two equivalent H1+ and nine O2- atoms. There are one shorter (3.23 Å) and one longer (3.27 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.08–3.74 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. H1+ is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two O2- atoms. There is one shorter (1.13 Å) and one longer (1.32 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one C3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one C3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLi2(HO)3 by Materials Project

CsLi2(HO)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to six H1+ and one O2- atom. There are a spread of Cs–H bond distances ranging from 2.90–3.03 Å. The Cs–O bond length is 3.01 Å. Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to three equivalent Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Li1+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Li1+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+ and one H1+ atom.

36 MATERIALS SCIENCE↗