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DOE OSTI2020

Materials Data on Rb8In11 by Materials Project

Rb8In11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven In atoms. There are a spread of Rb–In bond distances ranging from 3.76–4.17 Å. In the second Rb site, Rb is bonded in a 3-coordinate geometry to nine In atoms. There are a spread of Rb–In bond distances ranging from 3.93–4.27 Å. There are three inequivalent In sites. In the first In site, In is bonded in a distorted q6 geometry to six equivalent Rb and six In atoms. There are three shorter (3.11 Å) and three longer (3.35 Å) In–In bond lengths. In the second In site, In is bonded in a 10-coordinate geometry to six Rb and four In atoms. There are a spread of In–In bond distances ranging from 3.03–3.16 Å. In the third In site, In is bonded in a 10-coordinate geometry to four Rb and six In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCS(OF)3 by Materials Project

RbCS(OF)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to nine O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.96–3.61 Å. The Rb–F bond length is 3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.90–3.28 Å. The Rb–F bond length is 3.34 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to nine O2- and two equivalent F1- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.57 Å. Both Rb–F bond lengths are 3.60 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to six O2- and three F1- atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.40 Å. There are a spread of Rb–F bond distances ranging from 2.84–3.35 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to nine O2- and two equivalent F1- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.64 Å. Both Rb–F bond lengths are 3.46 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.37 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.37 Å. In the third C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.36 Å. In the fourth C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–F bond length. In the fifth C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–F bond length. There are five inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the third S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.46 Å. In the fourth S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the fifth S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.46 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one S4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S4+ atom. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Re3S7 by Materials Project

Rb5Re3S7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six S2- atoms to form RbS6 octahedra that share corners with six ReS5 square pyramids. There are a spread of Rb–S bond distances ranging from 3.22–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.20–3.59 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.27–3.55 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.25–3.80 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.26–3.63 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.21–3.52 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.27–3.68 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.26–3.56 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Rb–S bond distances ranging from 3.21–3.80 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Rb–S bond distances ranging from 3.10–3.52 Å. There are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four ReS5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Re–S bond distances ranging from 2.43–2.46 Å. In the second Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four ReS5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are one shorter (2.43 Å) and four longer (2.45 Å) Re–S bond lengths. In the third Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four ReS5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.45 Å) and one longer (2.46 Å) Re–S bond lengths. In the fourth Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four ReS5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Re–S bond distances ranging from 2.42–2.46 Å. In the fifth Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four ReS5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Re–S bond distances ranging from 2.44–2.46 Å. In the sixth Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four ReS5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are four shorter (2.45 Å) and one longer (2.46 Å) Re–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and one Re3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and one Re3+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+ and three Re3+ atoms. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re3+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Re3+ atom. In the seventh S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re3+ atoms. In the eighth S2- site, S2- is bonded in a 8-coordinate geometry to three Rb1+ and three Re3+ atoms. In the ninth S2- site, S2- is bonded to four Rb1+ and one Re3+ atom to form distorted edge-sharing SRb4Re square pyramids. In the tenth S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re3+ atoms. In the eleventh S2- site, S2- is bonded in a 8-coordinate geometry to three Rb1+ and three Re3+ atoms. In the twelfth S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re3+ atoms. In the thirteenth S2- site, S2- is bonded to five Rb1+ and one Re3+ atom to form distorted SRb5Re octahedra that share an edgeedge with one SRb5Re octahedra and an edgeedge with one SRb4Re square pyramid. In the fourteenth S2- site, S2- is bonded to five Rb1+ and one Re3+ atom to form SRb5Re octahedra that share an edgeedge with one SRb5Re octahedra and an edgeedge with one SRb4Re square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Tm3Br12 by Materials Project

Rb5Tm3Br12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent Br atoms. All Rb–Br bond lengths are 3.54 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven Br atoms. There are a spread of Rb–Br bond distances ranging from 3.48–3.69 Å. Tm is bonded to six Br atoms to form edge-sharing TmBr6 octahedra. There are a spread of Tm–Br bond distances ranging from 2.80–2.90 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded to two equivalent Rb and two equivalent Tm atoms to form distorted corner-sharing BrRb2Tm2 trigonal pyramids. In the second Br site, Br is bonded in a 3-coordinate geometry to one Rb and two equivalent Tm atoms. In the third Br site, Br is bonded in a 5-coordinate geometry to four Rb and one Tm atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLiSO4 by Materials Project

RbLiSO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are ten inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.30 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.52 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.42 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.30 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.53 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.34 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.47 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.46 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.47 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.35 Å. There are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.96 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.96 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There is one shorter (1.94 Å) and three longer (1.96 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.96 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.96 Å) Li–O bond length. There are ten inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the ninth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the tenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to three Rb1+, one Li1+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Li1+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Li1+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Li1+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Li1+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Li1+, and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Li1+, and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the fortieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5(DyI4)3 by Materials Project

Rb5(DyI4)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to six equivalent I atoms to form distorted RbI6 pentagonal pyramids that share corners with six equivalent DyI6 octahedra and faces with two equivalent RbI6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 69°. All Rb–I bond lengths are 3.76 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of Rb–I bond distances ranging from 3.68–3.93 Å. Dy is bonded to six I atoms to form DyI6 octahedra that share corners with four equivalent RbI6 pentagonal pyramids and edges with two equivalent DyI6 octahedra. There are a spread of Dy–I bond distances ranging from 3.09–3.13 Å. There are three inequivalent I sites. In the first I site, I is bonded to two equivalent Rb and two equivalent Dy atoms to form distorted corner-sharing IRb2Dy2 trigonal pyramids. In the second I site, I is bonded in a 3-coordinate geometry to one Rb and two equivalent Dy atoms. In the third I site, I is bonded in a 5-coordinate geometry to four Rb and one Dy atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRb3 by Materials Project

CsRb3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve Rb atoms to form a mixture of edge, corner, and face-sharing CsRb12 cuboctahedra. There are four shorter (5.02 Å) and eight longer (5.24 Å) Cs–Rb bond lengths. There are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to four equivalent Cs and four equivalent Rb atoms. All Rb–Rb bond lengths are 5.02 Å. In the second Rb site, Rb is bonded in a square co-planar geometry to four equivalent Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbZnP2O9 by Materials Project

RbZnP2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.39 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.00 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.67 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.73 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Rb, one Zn, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Zn, and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Zn, and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Rb and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Rb and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Rb and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one Rb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5(TmI4)3 by Materials Project

Rb5(TmI4)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent I atoms. All Rb–I bond lengths are 3.74 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of Rb–I bond distances ranging from 3.65–3.93 Å. Tm is bonded to six I atoms to form edge-sharing TmI6 octahedra. There are a spread of Tm–I bond distances ranging from 3.05–3.09 Å. There are three inequivalent I sites. In the first I site, I is bonded to two equivalent Rb and two equivalent Tm atoms to form distorted corner-sharing IRb2Tm2 trigonal pyramids. In the second I site, I is bonded in a 3-coordinate geometry to one Rb and two equivalent Tm atoms. In the third I site, I is bonded in a 5-coordinate geometry to four Rb and one Tm atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Balanced current-source inverter

A switching circuit for a current source inverter includes a first inverter leg, a second inverter leg, and a controller. The first inverter leg includes a first reverse-voltage-blocking (RB) switch, a second RB switch, and a third RB switch that are connected in series between a first bus line and a second bus line. The second inverter leg includes a fourth RB switch, a fifth RB switch, and a sixth RB switch are connected in series between the first bus line and the second bus line. The controller is configured to control a switch between an on-state and an off-state for each RB switch. When in the on-state, a reverse voltage is blocked by a respective RB switch, and a current with a positive polarity is conducted through the respective RB switch. When in the off-state, a voltage and the current are blocked by the respective RB switch.

Jahns, Thomas Merlin↗
DOE OSTI2020

Materials Data on RbSi by Materials Project

RbSi crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Rb–Si bond distances ranging from 3.46–3.83 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six Si atoms. There are three shorter (3.58 Å) and three longer (3.83 Å) Rb–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Rb and three equivalent Si atoms. There are two shorter (2.43 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Rb and three equivalent Si atoms. All Si–Si bond lengths are 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbC by Materials Project

RbC crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to five C atoms to form distorted edge-sharing RbC5 square pyramids. There are a spread of Rb–C bond distances ranging from 3.17–3.36 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven C atoms. There are a spread of Rb–C bond distances ranging from 3.13–3.36 Å. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to six Rb and one C atom. The C–C bond length is 1.27 Å. In the second C site, C is bonded in a 7-coordinate geometry to six Rb and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb7NaGe8 by Materials Project

Rb7NaGe8 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.57–3.83 Å. In the second Rb site, Rb is bonded in a distorted octahedral geometry to six equivalent Ge atoms. All Rb–Ge bond lengths are 4.13 Å. Na is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Na–Ge bond lengths are 3.02 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Rb and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.57 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to five Rb, one Na, and three Ge atoms. Both Ge–Ge bond lengths are 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbGe by Materials Project

RbGe crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six Ge atoms. There are three shorter (3.67 Å) and three longer (3.81 Å) Rb–Ge bond lengths. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.52–3.79 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Rb and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.60 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Rb and three equivalent Ge atoms. There are two shorter (2.60 Å) and one longer (2.63 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Sn2Au7 by Materials Project

Rb4Au7Sn2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Rb4Au7Sn2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to twelve Au atoms. There are a spread of Rb–Au bond distances ranging from 3.69–4.04 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to three equivalent Au atoms. All Rb–Au bond lengths are 3.68 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded to six equivalent Rb and six equivalent Au atoms to form edge-sharing AuRb6Au6 cuboctahedra. All Au–Au bond lengths are 2.82 Å. In the second Au site, Au is bonded in a 1-coordinate geometry to four Rb, one Au, and one Sn atom. The Au–Sn bond length is 2.66 Å. Sn is bonded in a 3-coordinate geometry to three equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3TaO8 by Materials Project

Rb3TaO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to eight O atoms to form RbO8 hexagonal bipyramids that share corners with four equivalent TaO8 hexagonal bipyramids, corners with four equivalent ORb3TaO trigonal bipyramids, and edges with two equivalent TaO8 hexagonal bipyramids. There are four shorter (2.98 Å) and four longer (3.01 Å) Rb–O bond lengths. In the second Rb site, Rb is bonded in a 4-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.41 Å. Ta is bonded to eight O atoms to form distorted TaO8 hexagonal bipyramids that share corners with four equivalent RbO8 hexagonal bipyramids, corners with four equivalent ORb3TaO trigonal bipyramids, and edges with two equivalent RbO8 hexagonal bipyramids. There are four shorter (2.03 Å) and four longer (2.08 Å) Ta–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to five Rb, one Ta, and one O atom. The O–O bond length is 1.51 Å. In the second O site, O is bonded to three Rb, one Ta, and one O atom to form distorted ORb3TaO trigonal bipyramids that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one TaO8 hexagonal bipyramid, corners with ten equivalent ORb3TaO trigonal bipyramids, and an edgeedge with one ORb3TaO trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4LiH3(SO4)4 by Materials Project

Rb4LiH3(SO4)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, an edgeedge with one RbO8 hexagonal bipyramid, edges with two SO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Rb–O bond distances ranging from 2.92–3.12 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.28 Å. In the third Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two SO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.81–3.24 Å. In the fourth Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one RbO8 hexagonal bipyramid, and edges with two SO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.89–3.49 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.31 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.15 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.40 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (3.04 Å) and one longer (3.13 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.73–3.27 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one RbO8 hexagonal bipyramid, corners with four SO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. There are six 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 1.00 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.09 Å) and one longer (1.38 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three RbO8 hexagonal bipyramids and a cornercorner with one LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.61 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.57 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.57 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two RbO8 hexagonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.60 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.61 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three RbO8 hexagonal bipyramids and a cornercorner with one LiO4 trigonal pyramid. There are a spread of S–O bond distances ranging from 1.45–1.64 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Li1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Li1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Li1+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Li1+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Li1+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one H1+, and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one H1+, and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Se3 by Materials Project

Rb2Se3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of Rb–Se bond distances ranging from 3.50–3.65 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Rb–Se bond distances ranging from 3.45–3.88 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to six Rb and one Se atom to form a mixture of distorted corner, edge, and face-sharing SeRb6Se pentagonal bipyramids. The Se–Se bond length is 2.42 Å. In the second Se site, Se is bonded in a 5-coordinate geometry to three Rb and two equivalent Se atoms.

36 MATERIALS SCIENCE↗