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DOE OSTI2020

Materials Data on RbPbI3O2 by Materials Project

RbPbO2I3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 2-coordinate geometry to two equivalent O and seven I atoms. Both Rb–O bond lengths are 3.34 Å. There are a spread of Rb–I bond distances ranging from 3.69–4.07 Å. Pb is bonded to six I atoms to form edge-sharing PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.16–3.40 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Rb and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. There are three inequivalent I sites. In the first I site, I is bonded to four equivalent Rb and one Pb atom to form IRb4Pb square pyramids that share corners with four equivalent IRb4Pb square pyramids, corners with two equivalent IRb2Pb2 trigonal pyramids, edges with four equivalent IRb4Pb square pyramids, and edges with four equivalent IRb2Pb2 trigonal pyramids. In the second I site, I is bonded in a rectangular see-saw-like geometry to one Rb and three equivalent Pb atoms. In the third I site, I is bonded to two equivalent Rb and two equivalent Pb atoms to form IRb2Pb2 trigonal pyramids that share corners with two equivalent IRb4Pb square pyramids, corners with four equivalent IRb2Pb2 trigonal pyramids, and edges with four equivalent IRb4Pb square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg6Sb by Materials Project

RbMg6Sb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded in a 4-coordinate geometry to eight Mg and two equivalent Sb atoms. There are a spread of Rb–Mg bond distances ranging from 3.83–4.14 Å. Both Rb–Sb bond lengths are 3.79 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one Rb, four Mg, and one Sb atom. There are two shorter (3.06 Å) and two longer (3.11 Å) Mg–Mg bond lengths. The Mg–Sb bond length is 3.06 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, one Mg, and two equivalent Sb atoms. The Mg–Mg bond length is 3.37 Å. Both Mg–Sb bond lengths are 3.00 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms. Both Mg–Mg bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded in a distorted hexagonal planar geometry to six Mg atoms. Sb is bonded in a 8-coordinate geometry to two equivalent Rb and six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2GaAs2 by Materials Project

Rb2GaAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four As+2.50- atoms. There are a spread of Rb–As bond distances ranging from 3.45–3.57 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six As+2.50- atoms. There are a spread of Rb–As bond distances ranging from 3.65–3.92 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five As+2.50- atoms. There are a spread of Rb–As bond distances ranging from 3.53–3.65 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to one Rb1+ and six As+2.50- atoms. The Rb–Rb bond length is 3.93 Å. There are a spread of Rb–As bond distances ranging from 3.47–3.96 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three As+2.50- atoms. There are a spread of Ga–As bond distances ranging from 2.42–2.45 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three As+2.50- atoms. There are a spread of Ga–As bond distances ranging from 2.41–2.47 Å. There are four inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded in a 1-coordinate geometry to five Rb1+, one Ga3+, and one As+2.50- atom. The As–As bond length is 2.48 Å. In the second As+2.50- site, As+2.50- is bonded in a 2-coordinate geometry to six Rb1+ and two Ga3+ atoms. In the third As+2.50- site, As+2.50- is bonded in a 1-coordinate geometry to five Rb1+, one Ga3+, and one As+2.50- atom. In the fourth As+2.50- site, As+2.50- is bonded in a 7-coordinate geometry to five Rb1+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2SiO3 by Materials Project

Rb2SiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.03 Å. In the third 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 2.80–3.48 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.03 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.02 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.42 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.70 Å) Si–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3GaP2 by Materials Project

Rb3GaP2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Rb–P bond distances ranging from 3.43–3.60 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Rb–P bond distances ranging from 3.49–3.70 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Rb–P bond distances ranging from 3.39–3.64 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Rb–P bond distances ranging from 3.56–3.92 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Rb–P bond distances ranging from 3.47–3.63 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are a spread of Rb–P bond distances ranging from 3.38–3.67 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ga–P bond distances ranging from 2.28–2.41 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three P3- atoms. There are one shorter (2.25 Å) and two longer (2.40 Å) Ga–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 2-coordinate geometry to four Rb1+ and two Ga3+ atoms. In the second P3- site, P3- is bonded in a 1-coordinate geometry to eight Rb1+ and one Ga3+ atom. In the third P3- site, P3- is bonded in a 7-coordinate geometry to five Rb1+ and two Ga3+ atoms. In the fourth P3- site, P3- is bonded in a 1-coordinate geometry to six Rb1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6Sn2S7 by Materials Project

Rb6Sn2S7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 pentagonal pyramids that share corners with two equivalent RbS6 pentagonal pyramids, a cornercorner with one SnS4 tetrahedra, and edges with three SnS4 tetrahedra. There are a spread of Rb–S bond distances ranging from 3.33–3.54 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.33–3.96 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 3.34–3.77 Å. In the fourth 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 3.38–3.83 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.71 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 3.26–3.91 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra and edges with two equivalent RbS6 pentagonal pyramids. There are a spread of Sn–S bond distances ranging from 2.38–2.53 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one RbS6 pentagonal pyramid, a cornercorner with one SnS4 tetrahedra, and an edgeedge with one RbS6 pentagonal pyramid. There are a spread of Sn–S bond distances ranging from 2.39–2.52 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a distorted pentagonal pyramidal geometry to five Rb1+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to six Rb1+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+ and two Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Bi2I9 by Materials Project

Rb3Bi2I9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.77–4.23 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.77–4.20 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.74–4.27 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.79–4.16 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.76–4.20 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.79–4.18 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Bi–I bond distances ranging from 2.99–3.30 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Bi–I bond distances ranging from 2.98–3.32 Å. In the third Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Bi–I bond distances ranging from 2.98–3.31 Å. In the fourth Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Bi–I bond distances ranging from 2.98–3.28 Å. There are eighteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Bi3+ atom. In the second I1- site, I1- is bonded to three Rb1+ and two Bi3+ atoms to form distorted IRb3Bi2 trigonal bipyramids that share corners with two equivalent IRb2Bi2 trigonal pyramids, an edgeedge with one IRb2Bi2 tetrahedra, and edges with two equivalent IRb3Bi2 trigonal bipyramids. In the third I1- site, I1- is bonded to two Rb1+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing IRb2Bi2 tetrahedra. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the tenth I1- site, I1- is bonded to two Rb1+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing IRb2Bi2 trigonal pyramids. In the eleventh I1- site, I1- is bonded in a 5-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the twelfth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the thirteenth I1- site, I1- is bonded in a 5-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the fourteenth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fifteenth I1- site, I1- is bonded to three Rb1+ and two Bi3+ atoms to form distorted IRb3Bi2 trigonal bipyramids that share corners with two equivalent IRb2Bi2 tetrahedra, edges with two equivalent IRb3Bi2 trigonal bipyramids, and an edgeedge with one IRb2Bi2 trigonal pyramid. In the sixteenth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the seventeenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Bi3+ atom. In the eighteenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Au3O2 by Materials Project

Rb5Au3O2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted linear geometry to four equivalent Au+0.33- and two equivalent O2- atoms. There are a spread of Rb–Au bond distances ranging from 3.64–3.99 Å. Both Rb–O bond lengths are 2.90 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted linear geometry to four equivalent Au+0.33- and two equivalent O2- atoms. All Rb–Au bond lengths are 3.75 Å. Both Rb–O bond lengths are 2.93 Å. In the third Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to four equivalent Au+0.33- and two equivalent O2- atoms. There are two shorter (3.66 Å) and two longer (3.92 Å) Rb–Au bond lengths. There are one shorter (2.78 Å) and one longer (2.85 Å) Rb–O bond lengths. There are two inequivalent Au+0.33- sites. In the first Au+0.33- site, Au+0.33- is bonded in a 10-coordinate geometry to ten Rb1+ atoms. In the second Au+0.33- site, Au+0.33- is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.05 Å. O2- is bonded to five Rb1+ and one Au+0.33- atom to form corner-sharing ORb5Au octahedra. The corner-sharing octahedra tilt angles range from 0–14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3B7O12 by Materials Project

Rb3B7O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.40 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 3.04–3.42 Å. In the third 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 2.84–3.14 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–2.96 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 2.93–3.06 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 2.88–3.27 Å. There are fourteen inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one 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 1.36–1.42 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. 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 1.37–1.41 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the seventh 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 1.36–1.41 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the twelfth 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 1.36–1.40 Å. In the thirteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the fourteenth 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 1.36–1.41 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to three Rb1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb7Au5O2 by Materials Project

Rb7Au5O2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to six Au+0.60- and one O2- atom. There are a spread of Rb–Au bond distances ranging from 3.56–3.93 Å. The Rb–O bond length is 2.82 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted linear geometry to four Au+0.60- and two equivalent O2- atoms. There are two shorter (3.76 Å) and two longer (3.84 Å) Rb–Au bond lengths. Both Rb–O bond lengths are 2.91 Å. In the third Rb1+ site, Rb1+ is bonded in a linear geometry to four equivalent Au+0.60- and two equivalent O2- atoms. All Rb–Au bond lengths are 3.88 Å. Both Rb–O bond lengths are 2.70 Å. There are three inequivalent Au+0.60- sites. In the first Au+0.60- site, Au+0.60- is bonded in a distorted q6 geometry to ten Rb1+ atoms. In the second Au+0.60- site, Au+0.60- is bonded in a distorted body-centered cubic geometry to eight Rb1+ atoms. In the third Au+0.60- site, Au+0.60- is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.04 Å. O2- is bonded to five Rb1+ and one Au+0.60- atom to form corner-sharing ORb5Au octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4H6C2O9 by Materials Project

Rb4C2H6O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to three H1+ and eight O2- atoms. There are a spread of Rb–H bond distances ranging from 2.96–3.12 Å. There are a spread of Rb–O bond distances ranging from 2.96–3.46 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. Both Rb–H bond lengths are 2.97 Å. There are a spread of Rb–O bond distances ranging from 2.94–3.31 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. Both Rb–H bond lengths are 2.86 Å. There are a spread of Rb–O bond distances ranging from 2.96–3.12 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two Rb1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two equivalent Rb1+ and two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one C4+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to four Rb1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2SbCl3F2 by Materials Project

Rb2SbCl3F2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to six Cl1- and three F1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.42–3.57 Å. There are a spread of Rb–F bond distances ranging from 3.25–3.32 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to six Cl1- and three F1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.40–3.62 Å. There are a spread of Rb–F bond distances ranging from 3.09–3.20 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to six Cl1- and three F1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.39–3.53 Å. There are a spread of Rb–F bond distances ranging from 3.10–3.22 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to three Cl1- and three F1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.91–3.07 Å. There are two shorter (2.00 Å) and one longer (2.01 Å) Sb–F bond lengths. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. All Sb–Cl bond lengths are 2.68 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Rb1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing ClRb4Sb square pyramids. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Sb3+ atoms. In the third Cl1- site, Cl1- is bonded to four Rb1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing ClRb4Sb square pyramids. In the fourth Cl1- site, Cl1- is bonded to four Rb1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing ClRb4Sb square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+, two equivalent Sb3+, and four F1- atoms. There are two shorter (3.39 Å) and two longer (3.42 Å) Cl–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+, one Sb3+, and one Cl1- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+, one Sb3+, and one Cl1- atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Ca by Materials Project

Rb3Ca is beta-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Ca atoms to form distorted RbRb8Ca4 cuboctahedra that share corners with four equivalent CaRb12 cuboctahedra, corners with fourteen equivalent RbRb8Ca4 cuboctahedra, edges with six equivalent CaRb12 cuboctahedra, edges with twelve equivalent RbRb8Ca4 cuboctahedra, faces with four equivalent CaRb12 cuboctahedra, and faces with sixteen equivalent RbRb8Ca4 cuboctahedra. There are a spread of Rb–Rb bond distances ranging from 4.58–4.87 Å. There are two shorter (4.66 Å) and two longer (4.73 Å) Rb–Ca bond lengths. Ca is bonded to twelve equivalent Rb atoms to form distorted CaRb12 cuboctahedra that share corners with six equivalent CaRb12 cuboctahedra, corners with twelve equivalent RbRb8Ca4 cuboctahedra, edges with eighteen equivalent RbRb8Ca4 cuboctahedra, faces with eight equivalent CaRb12 cuboctahedra, and faces with twelve equivalent RbRb8Ca4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2GeO3 by Materials Project

Rb2GeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.14 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.36 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.03 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.20 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.13 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–2.98 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.84 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3In(PO4)2 by Materials Project

Rb3In(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven O2- atoms to form distorted RbO7 pentagonal bipyramids that share corners with five PO4 tetrahedra, edges with two InO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.82–3.16 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.54 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.72–3.15 Å. In the fourth 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 2.77–3.33 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 2.90–3.16 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.57 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one RbO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.26 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one RbO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.29 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 InO6 octahedra, corners with two equivalent RbO7 pentagonal bipyramids, and an edgeedge with one InO6 octahedra. The corner-sharing octahedral tilt angles are 31°. 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 InO6 octahedra and a cornercorner with one RbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 26–43°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three InO6 octahedra and an edgeedge with one RbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two equivalent RbO7 pentagonal bipyramids, and an edgeedge with one InO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one In3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one In3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one In3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one In3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one In3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one In3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one In3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one In3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one In3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Hg2S3ClO12 by Materials Project

Rb3Hg2S3O12Cl crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Rb–O bond distances ranging from 2.97–3.52 Å. The Rb–Cl bond length is 3.53 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to nine O2- and two equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.62 Å. There are one shorter (3.78 Å) and one longer (3.85 Å) Rb–Cl bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Rb–O bond distances ranging from 2.86–3.35 Å. The Rb–Cl bond length is 3.43 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to five O2- atoms to form distorted HgO5 trigonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.18–2.57 Å. In the second Hg2+ site, Hg2+ is bonded to four O2- and one Cl1- atom to form distorted HgClO4 trigonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.15–2.94 Å. The Hg–Cl bond length is 2.36 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Hg2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Hg2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Hg2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Hg2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Hg2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Hg2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three Rb1+, one Hg2+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Hg2+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Hg2+, and one S6+ atom. Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2ZnCl4 by Materials Project

Rb2ZnCl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.31–3.52 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.32–3.60 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.34–3.63 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.31–3.53 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.31–3.59 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to seven Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.36–3.96 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.26–2.31 Å. In the second Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.27–2.32 Å. In the third Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.27–2.32 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Rb1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Rb1+ and one Zn2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and one Zn2+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the eighth Cl1- site, Cl1- is bonded to four Rb1+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing ClRb4Zn trigonal bipyramids. In the ninth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one Zn2+ atom. In the tenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Rb1+ and one Zn2+ atom. In the twelfth Cl1- site, Cl1- is bonded to four Rb1+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing ClRb4Zn trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3As7 by Materials Project

Rb3As7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight As+0.43- atoms. There are a spread of Rb–As bond distances ranging from 3.57–3.93 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine As+0.43- atoms. There are a spread of Rb–As bond distances ranging from 3.58–3.90 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight As+0.43- atoms. There are a spread of Rb–As bond distances ranging from 3.67–3.92 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven As+0.43- atoms. There are a spread of Rb–As bond distances ranging from 3.54–3.94 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight As+0.43- atoms. There are a spread of Rb–As bond distances ranging from 3.55–4.03 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten As+0.43- atoms. There are a spread of Rb–As bond distances ranging from 3.69–4.07 Å. There are fourteen inequivalent As+0.43- sites. In the first As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to three Rb1+ and three As+0.43- atoms. There are a spread of As–As bond distances ranging from 2.38–2.56 Å. In the second As+0.43- site, As+0.43- is bonded to two Rb1+ and three As+0.43- atoms to form distorted AsRb2As3 trigonal bipyramids that share corners with two equivalent AsRb4As3 pentagonal bipyramids and a cornercorner with one AsRb3As2 trigonal bipyramid. There are one shorter (2.44 Å) and two longer (2.45 Å) As–As bond lengths. In the third As+0.43- site, As+0.43- is bonded in a 7-coordinate geometry to five Rb1+ and two As+0.43- atoms. The As–As bond length is 2.39 Å. In the fourth As+0.43- site, As+0.43- is bonded in a 4-coordinate geometry to three Rb1+ and two As+0.43- atoms. The As–As bond length is 2.37 Å. In the fifth As+0.43- site, As+0.43- is bonded in a 7-coordinate geometry to five Rb1+ and two As+0.43- atoms. The As–As bond length is 2.38 Å. In the sixth As+0.43- site, As+0.43- is bonded to four Rb1+ and two As+0.43- atoms to form distorted AsRb4As2 octahedra that share corners with two equivalent AsRb4As3 pentagonal bipyramids, a cornercorner with one AsRb3As2 trigonal bipyramid, edges with two equivalent AsRb4As2 octahedra, an edgeedge with one AsRb4As3 pentagonal bipyramid, and an edgeedge with one AsRb3As2 trigonal bipyramid. The As–As bond length is 2.45 Å. In the seventh As+0.43- site, As+0.43- is bonded in a 7-coordinate geometry to four Rb1+ and three As+0.43- atoms. There are one shorter (2.37 Å) and one longer (2.59 Å) As–As bond lengths. In the eighth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to three Rb1+ and three As+0.43- atoms. There are one shorter (2.45 Å) and one longer (2.46 Å) As–As bond lengths. In the ninth As+0.43- site, As+0.43- is bonded to four Rb1+ and three As+0.43- atoms to form distorted AsRb4As3 pentagonal bipyramids that share corners with two equivalent AsRb4As2 octahedra, corners with three AsRb2As3 trigonal bipyramids, and an edgeedge with one AsRb4As2 octahedra. The corner-sharing octahedra tilt angles range from 36–65°. There are one shorter (2.55 Å) and one longer (2.56 Å) As–As bond lengths. In the tenth As+0.43- site, As+0.43- is bonded to three Rb1+ and two As+0.43- atoms to form distorted AsRb3As2 trigonal bipyramids that share a cornercorner with one AsRb4As2 octahedra, a cornercorner with one AsRb4As3 pentagonal bipyramid, a cornercorner with one AsRb2As3 trigonal bipyramid, and an edgeedge with one AsRb4As2 octahedra. The corner-sharing octahedral tilt angles are 68°. The As–As bond length is 2.38 Å. In the eleventh As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to four Rb1+ and two As+0.43- atoms. In the twelfth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to three Rb1+ and three As+0.43- atoms. The As–As bond length is 2.58 Å. In the thirteenth As+0.43- site, As+0.43- is bonded in a 7-coordinate geometry to four Rb1+ and three As+0.43- atoms. In the fourteenth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to three Rb1+ and three As+0.43- atoms.

36 MATERIALS SCIENCE↗