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DOE OSTI2020

Materials Data on Rb4CO4 by Materials Project

Rb4CO4 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Rb4CO4 ribbon oriented in the (1, 0, 0) direction. there are four inequivalent Rb1+ sites. In the first 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 2.71–2.76 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 2.71–2.76 Å. In the third 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 2.71–2.76 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 2.71–2.76 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. All C–O bond lengths are 1.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four 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 distorted single-bond geometry to four Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2LiNbS4 by Materials Project

Rb2LiNbS4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to eight S2- atoms to form distorted RbS8 hexagonal bipyramids that share corners with two equivalent RbS8 hexagonal bipyramids, corners with two equivalent RbS7 pentagonal bipyramids, corners with two equivalent LiS4 tetrahedra, corners with two NbS4 tetrahedra, edges with two equivalent RbS8 hexagonal bipyramids, an edgeedge with one RbS7 pentagonal bipyramid, an edgeedge with one LiS4 tetrahedra, edges with three NbS4 tetrahedra, edges with three equivalent LiS5 trigonal bipyramids, and a faceface with one RbS8 hexagonal bipyramid. There are a spread of Rb–S bond distances ranging from 3.39–3.85 Å. In the second Rb1+ site, Rb1+ is bonded to seven S2- atoms to form distorted RbS7 pentagonal bipyramids that share corners with two equivalent RbS8 hexagonal bipyramids, corners with two equivalent RbS7 pentagonal bipyramids, a cornercorner with one LiS4 tetrahedra, a cornercorner with one NbS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with four RbS8 hexagonal bipyramids, edges with two equivalent RbS7 pentagonal bipyramids, edges with three equivalent NbS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Rb–S bond distances ranging from 3.45–3.72 Å. In the third 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 3.41–3.69 Å. In the fourth Rb1+ site, Rb1+ is bonded to eight S2- atoms to form distorted RbS8 hexagonal bipyramids that share corners with two equivalent RbS8 hexagonal bipyramids, corners with four NbS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, edges with three RbS8 hexagonal bipyramids, edges with three equivalent RbS7 pentagonal bipyramids, edges with two NbS4 tetrahedra, edges with three equivalent LiS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and a faceface with one RbS8 hexagonal bipyramid. There are a spread of Rb–S bond distances ranging from 3.37–3.72 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent RbS8 hexagonal bipyramids, a cornercorner with one RbS7 pentagonal bipyramid, corners with two NbS4 tetrahedra, edges with four RbS8 hexagonal bipyramids, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one NbS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.51 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one RbS8 hexagonal bipyramid, corners with two equivalent RbS7 pentagonal bipyramids, corners with three NbS4 tetrahedra, edges with four RbS8 hexagonal bipyramids, an edgeedge with one RbS7 pentagonal bipyramid, an edgeedge with one NbS4 tetrahedra, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.53–3.14 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share corners with three RbS8 hexagonal bipyramids, a cornercorner with one LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with two RbS8 hexagonal bipyramids, edges with three equivalent RbS7 pentagonal bipyramids, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Nb–S bond distances ranging from 2.28–2.30 Å. In the second Nb5+ site, Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share corners with three RbS8 hexagonal bipyramids, a cornercorner with one RbS7 pentagonal bipyramid, a cornercorner with one LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, edges with three RbS8 hexagonal bipyramids, and an edgeedge with one LiS4 tetrahedra. There are a spread of Nb–S bond distances ranging from 2.28–2.31 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to four Rb1+, one Li1+, and one Nb5+ atom to form distorted SRb4LiNb octahedra that share corners with four SRb4LiNb octahedra and edges with three equivalent SRb5Nb octahedra. The corner-sharing octahedra tilt angles range from 5–69°. In the second S2- site, S2- is bonded to five Rb1+ and one Nb5+ atom to form distorted SRb5Nb octahedra that share corners with four SRb5Nb octahedra and edges with seven SRb4LiNb octahedra. The corner-sharing octahedra tilt angles range from 3–23°. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Rb1+, two equivalent Li1+, and one Nb5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Li1+, and one Nb5+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Rb1+, two equivalent Li1+, and one Nb5+ atom. In the sixth S2- site, S2- is bonded to five Rb1+ and one Nb5+ atom to form distorted SRb5Nb octahedra that share corners with six SRb4LiNb octahedra and edges with four SRb5Nb octahedra. The corner-sharing octahedra tilt angles range from 3–69°. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, two equivalent Li1+, and one Nb5+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Li1+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2In3F11 by Materials Project

Rb2In3F11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.89–3.01 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.96–3.37 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.96–3.39 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.89–3.04 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to seven F1- atoms to form InF7 pentagonal bipyramids that share a cornercorner with one InF6 octahedra, corners with two equivalent InF7 pentagonal bipyramids, and edges with two equivalent InF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 14°. There are a spread of In–F bond distances ranging from 2.10–2.21 Å. In the second In3+ site, In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent InF6 octahedra and corners with two InF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of In–F bond distances ranging from 2.05–2.18 Å. In the third In3+ site, In3+ is bonded to seven F1- atoms to form InF7 pentagonal bipyramids that share a cornercorner with one InF6 octahedra, corners with two equivalent InF7 pentagonal bipyramids, and edges with two equivalent InF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of In–F bond distances ranging from 2.09–2.22 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent In3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent In3+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one In3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one In3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent In3+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent In3+ atoms. In the seventh F1- site, F1- is bonded in a distorted linear geometry to one Rb1+ and two equivalent In3+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent In3+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent In3+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent In3+ atoms. In the eleventh F1- site, F1- is bonded in a linear geometry to two equivalent In3+ atoms. In the twelfth F1- site, F1- is bonded in a linear geometry to two equivalent In3+ atoms. In the thirteenth F1- site, F1- is bonded in a linear geometry to two In3+ atoms. In the fourteenth F1- site, F1- is bonded in a linear geometry to two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3NbH4(C2O5)3 by Materials Project

Rb3NbH4(C2O5)3 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 nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.37 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 3.06 Å. There are a spread of Rb–O bond distances ranging from 2.88–3.21 Å. In the third 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 2.89–3.44 Å. Nb5+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.76–2.24 Å. There are six inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the fifth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the sixth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth 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 fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Nb5+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Rb1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Nb5+, and one C3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to four Rb1+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, and one C3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one C3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, and one C3+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, and one C3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, and one C3+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2AgC3(SN)3 by Materials Project

Rb2AgC3(NS)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to five N3- and two S2- atoms. There are a spread of Rb–N bond distances ranging from 3.01–3.21 Å. There are one shorter (3.70 Å) and one longer (3.81 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to four N3- and three S2- atoms. There are a spread of Rb–N bond distances ranging from 3.04–3.18 Å. There are a spread of Rb–S bond distances ranging from 3.54–3.96 Å. Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.55–2.70 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.65 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.64 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.65 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Rb1+, two equivalent Ag1+, and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Ag1+, and one C4+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Ag1+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6Si10O23 by Materials Project

Rb6Si10O23 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first 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 3.02–3.38 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (3.06 Å) and one longer (3.07 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.51 Å. In the fourth 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 3.09–3.41 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 is one shorter (1.58 Å) and three longer (1.66 Å) Si–O bond length. 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 1.62–1.64 Å. In the third 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 1.58–1.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Rb1+ and two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2ZnO2 by Materials Project

Rb2ZnO2 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 O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–2.95 Å. In the second Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 trigonal pyramids that share a cornercorner with one ZnO4 tetrahedra, corners with two equivalent RbO4 trigonal pyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.80–2.97 Å. In the third 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 2.76–2.97 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.38 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one RbO4 trigonal pyramid, an edgeedge with one ZnO4 tetrahedra, and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 2.02–2.06 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.87–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to five Rb1+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Rb1+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2LiTaS4 by Materials Project

Rb2LiTaS4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to eight S2- atoms to form distorted RbS8 hexagonal bipyramids that share corners with two equivalent RbS8 hexagonal bipyramids, corners with four TaS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, edges with three RbS8 hexagonal bipyramids, edges with three equivalent RbS7 pentagonal bipyramids, edges with two TaS4 tetrahedra, edges with three equivalent LiS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and a faceface with one RbS8 hexagonal bipyramid. There are a spread of Rb–S bond distances ranging from 3.37–3.73 Å. In the second Rb1+ site, Rb1+ is bonded to eight S2- atoms to form distorted RbS8 hexagonal bipyramids that share corners with two equivalent RbS8 hexagonal bipyramids, corners with two equivalent RbS7 pentagonal bipyramids, corners with two equivalent LiS4 tetrahedra, corners with two TaS4 tetrahedra, edges with two equivalent RbS8 hexagonal bipyramids, an edgeedge with one RbS7 pentagonal bipyramid, an edgeedge with one LiS4 tetrahedra, edges with three TaS4 tetrahedra, edges with three equivalent LiS5 trigonal bipyramids, and a faceface with one RbS8 hexagonal bipyramid. There are a spread of Rb–S bond distances ranging from 3.39–3.85 Å. In the third Rb1+ site, Rb1+ is bonded to seven S2- atoms to form distorted RbS7 pentagonal bipyramids that share corners with two equivalent RbS8 hexagonal bipyramids, corners with two equivalent RbS7 pentagonal bipyramids, a cornercorner with one LiS4 tetrahedra, a cornercorner with one TaS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with four RbS8 hexagonal bipyramids, edges with two equivalent RbS7 pentagonal bipyramids, edges with three equivalent TaS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Rb–S bond distances ranging from 3.45–3.73 Å. In the fourth 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 3.41–3.71 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one RbS8 hexagonal bipyramid, corners with two equivalent RbS7 pentagonal bipyramids, corners with three TaS4 tetrahedra, edges with four RbS8 hexagonal bipyramids, an edgeedge with one RbS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.52–3.19 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent RbS8 hexagonal bipyramids, a cornercorner with one RbS7 pentagonal bipyramid, corners with two TaS4 tetrahedra, edges with four RbS8 hexagonal bipyramids, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one TaS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.51 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three RbS8 hexagonal bipyramids, a cornercorner with one LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with two RbS8 hexagonal bipyramids, edges with three equivalent RbS7 pentagonal bipyramids, and an edgeedge with one LiS5 trigonal bipyramid. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the second Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three RbS8 hexagonal bipyramids, a cornercorner with one RbS7 pentagonal bipyramid, a cornercorner with one LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, edges with three RbS8 hexagonal bipyramids, and an edgeedge with one LiS4 tetrahedra. There are a spread of Ta–S bond distances ranging from 2.28–2.30 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, two equivalent Li1+, and one Ta5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Rb1+, two equivalent Li1+, and one Ta5+ atom. In the third S2- site, S2- is bonded to four Rb1+, one Li1+, and one Ta5+ atom to form distorted corner-sharing SRb4LiTa octahedra. The corner-sharing octahedra tilt angles range from 5–69°. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Rb1+, two equivalent Li1+, and one Ta5+ atom. In the fifth S2- site, S2- is bonded to five Rb1+ and one Ta5+ atom to form distorted SRb5Ta octahedra that share corners with four SRb4LiTa octahedra and edges with two equivalent SRb5Ta octahedra. The corner-sharing octahedra tilt angles range from 20–69°. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Li1+, and one Ta5+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Ta5+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Li1+, and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4CO4 by Materials Project

Rb4CO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four 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 2.83–2.95 Å. In the second 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 2.85–3.27 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.68–2.84 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to two O2- atoms. There are one shorter (2.77 Å) and one longer (2.90 Å) Rb–O bond lengths. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.43–1.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one C4+ atom. 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 two Rb1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Bi4O7 by Materials Project

Rb2Bi4O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first 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 2.78–3.43 Å. In the second 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 2.80–3.47 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.56 Å. In the fourth 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 2.84–3.56 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.78 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–3.04 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.83 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.70 Å. In the fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.90 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.75 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.80 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.93 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+ and four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+ and four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Rb1+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+ and four Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+ and three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Rb1+ and three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Rb1+ and three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+ and four Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Rb1+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4LiZr3H2F19 by Materials Project

Rb4LiZr3H2F19 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 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.74–3.17 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.89–3.39 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.72–3.18 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.91–3.43 Å. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent ZrF7 pentagonal bipyramids. There are a spread of Li–F bond distances ranging from 1.92–2.30 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.03–2.27 Å. In the second Zr4+ site, Zr4+ is bonded to seven F1- atoms to form distorted corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.06–2.18 Å. In the third Zr4+ site, Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with two equivalent LiF6 octahedra and a cornercorner with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Zr–F bond distances ranging from 2.03–2.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.36 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.37 Å) H–F bond length. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+, one Li1+, and one Zr4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Li1+, and one H1+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Rb1+ and two Zr4+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Zr4+, and one H1+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+, one Li1+, and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Rb1+ and two Zr4+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+, one Li1+, and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Zr4+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Li1+, and one H1+ atom. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two Zr4+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+, one Li1+, and one Zr4+ atom. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Zr4+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Zr4+, and one H1+ atom. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two Zr4+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Zr4+ atom. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Zr4+ atom. In the nineteenth F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbC2S2N(OF)4 by Materials Project

Rb2CN2S4(O4F)2(CF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of twelve difluoromethane molecules and one Rb2CN2S4(O4F)2 framework. In the Rb2CN2S4(O4F)2 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.20 Å. There are one shorter (3.09 Å) and one longer (3.45 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to two N1- and six O2- atoms. Both Rb–N bond lengths are 3.15 Å. There are a spread of Rb–O bond distances ranging from 2.95–3.19 Å. C4+ is bonded in a water-like geometry to two F1- atoms. Both C–F bond lengths are 1.36 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two S2+ atoms. Both N–S bond lengths are 1.60 Å. In the second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two S2+ atoms. There is one shorter (1.60 Å) and one longer (1.61 Å) N–S bond length. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to one N1- and two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to one N1- and two O2- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. In the third S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to one N1- and two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the fourth S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to one N1- and two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Sb8O13 by Materials Project

Rb2Sb8O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.11 Å. In the second 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 3.07–3.42 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.09 Å. In the fourth 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 2.96–3.45 Å. There are eight inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.99 Å) and two longer (2.00 Å) Sb–O bond length. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.49 Å. In the fourth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.50 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.39 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.54 Å. In the seventh Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (2.00 Å) and one longer (2.71 Å) Sb–O bond lengths. In the eighth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.54 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+ and two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+ and two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+ and two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Sb3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Sb3+ atoms. In the twelfth O2- site, O2- is bonded in an octahedral geometry to six Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSb2 by Materials Project

RbSb2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Sb atoms. There are a spread of Rb–Sb bond distances ranging from 3.86–4.02 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to five equivalent Rb and two equivalent Sb atoms to form distorted SbRb5Sb2 pentagonal bipyramids that share corners with four equivalent SbRb5Sb2 pentagonal bipyramids, corners with nine equivalent SbRb3Sb3 pentagonal pyramids, edges with four equivalent SbRb5Sb2 pentagonal bipyramids, edges with four equivalent SbRb3Sb3 pentagonal pyramids, and faces with three equivalent SbRb5Sb2 pentagonal bipyramids. Both Sb–Sb bond lengths are 2.88 Å. In the second Sb site, Sb is bonded to three equivalent Rb and three Sb atoms to form distorted SbRb3Sb3 pentagonal pyramids that share corners with nine equivalent SbRb5Sb2 pentagonal bipyramids, edges with four equivalent SbRb5Sb2 pentagonal bipyramids, and edges with four equivalent SbRb3Sb3 pentagonal pyramids. The Sb–Sb bond length is 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2(PSe2)3 by Materials Project

Rb2(PSe2)3 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven Se+1.83- atoms. There are a spread of Rb–Se bond distances ranging from 3.54–4.16 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.83- atoms. There are a spread of Rb–Se bond distances ranging from 3.79–4.08 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.83- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.03 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se+1.83- atoms. There are a spread of Rb–Se bond distances ranging from 3.63–3.85 Å. There are six inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are two shorter (2.16 Å) and one longer (2.32 Å) P–Se bond lengths. In the second P3+ site, P3+ is bonded in an L-shaped geometry to two Se+1.83- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) P–Se bond lengths. In the third P3+ site, P3+ is bonded in an L-shaped geometry to two Se+1.83- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) P–Se bond lengths. In the fourth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.33 Å. In the fifth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.33 Å. In the sixth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are two shorter (2.16 Å) and one longer (2.33 Å) P–Se bond lengths. There are twelve inequivalent Se+1.83- sites. In the first Se+1.83- site, Se+1.83- is bonded in a 1-coordinate geometry to three Rb1+ and one P3+ atom. In the second Se+1.83- site, Se+1.83- is bonded in a 1-coordinate geometry to four Rb1+ and one P3+ atom. In the third Se+1.83- site, Se+1.83- is bonded in a water-like geometry to two P3+ atoms. In the fourth Se+1.83- site, Se+1.83- is bonded in a water-like geometry to one Rb1+ and two P3+ atoms. In the fifth Se+1.83- site, Se+1.83- is bonded in a 1-coordinate geometry to three Rb1+ and one P3+ atom. In the sixth Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Rb1+ and one P3+ atom. In the seventh Se+1.83- site, Se+1.83- is bonded in a 1-coordinate geometry to four Rb1+ and one P3+ atom. In the eighth Se+1.83- site, Se+1.83- is bonded in a distorted water-like geometry to two Rb1+ and two P3+ atoms. In the ninth Se+1.83- site, Se+1.83- is bonded in a 2-coordinate geometry to two Rb1+ and two P3+ atoms. In the tenth Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Rb1+ and one P3+ atom. In the eleventh Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Rb1+ and one P3+ atom. In the twelfth Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Rb1+ and one P3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Mo4(P2O11)2 by Materials Project

Rb3Mo4(P2O11)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four 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 2.75–3.13 Å. In the second 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 2.96–3.42 Å. In the third 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 2.89–3.45 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.13 Å. There are four inequivalent Mo+5.25+ sites. In the first Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.73–2.13 Å. In the second Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.72–2.22 Å. In the third Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mo–O bond distances ranging from 1.72–2.30 Å. In the fourth Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mo–O bond distances ranging from 1.73–2.19 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 corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo+5.25+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Mo+5.25+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.25+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo+5.25+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo+5.25+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.25+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.25+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Mo+5.25+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Mo+5.25+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.25+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Mo+5.25+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo+5.25+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2TeH6SeO10 by Materials Project

Rb2H6TeSeO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.94 Å) and one longer (3.04 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.95–3.40 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Rb–H bond length is 2.93 Å. There are a spread of Rb–O bond distances ranging from 2.93–3.44 Å. There are six inequivalent H1+ sites. In the first 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. 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 0.97 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–1.97 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.68 Å) and two longer (1.69 Å) Se–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Rb1+, one H1+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2PO3F by Materials Project

Rb2PO3F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 3.14–3.23 Å. The Rb–F bond length is 2.91 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 2.88–3.07 Å. The Rb–F bond length is 3.01 Å. P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. The P–F bond length is 1.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ 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. F1- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom.

36 MATERIALS SCIENCE↗