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DOE OSTI2020

Materials Data on RbPO4 by Materials Project

RbPO4 is Zircon structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.92 Å) and four longer (3.14 Å) Rb–O bond lengths. P is bonded in a tetrahedral geometry to four equivalent O atoms. All P–O bond lengths are 1.54 Å. O is bonded in a distorted single-bond geometry to two equivalent Rb and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3TmCl6 by Materials Project

Rb3TmCl6 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 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.51–3.81 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 3.25–3.67 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 3.28–3.71 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.58 Å) and four longer (2.62 Å) Tm–Cl bond lengths. In the second Tm3+ site, Tm3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Tm–Cl bond distances ranging from 2.60–2.63 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tm3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tm3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tm3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tm3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Tm3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tm3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Er7S12 by Materials Project

Rb3Er7S12 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first 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 3.44–3.56 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 3.35–3.57 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 3.26–3.73 Å. There are seven inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Er–S bond distances ranging from 2.67–2.85 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Er–S bond distances ranging from 2.66–2.84 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Er–S bond distances ranging from 2.66–2.86 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Er–S bond distances ranging from 2.68–2.90 Å. In the fifth Er3+ site, Er3+ is bonded to six S2- atoms to form edge-sharing ErS6 octahedra. There are a spread of Er–S bond distances ranging from 2.66–2.87 Å. In the sixth Er3+ site, Er3+ is bonded to six S2- atoms to form edge-sharing ErS6 octahedra. There are a spread of Er–S bond distances ranging from 2.69–2.83 Å. In the seventh Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Er–S bond distances ranging from 2.72–2.78 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Rb1+ and three Er3+ atoms to form distorted SRb2Er3 square pyramids that share corners with two equivalent SRbEr4 trigonal bipyramids, edges with four SRb2Er3 square pyramids, and an edgeedge with one SRbEr4 trigonal bipyramid. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Er3+ atoms. In the third S2- site, S2- is bonded to five Er3+ atoms to form SEr5 square pyramids that share corners with two equivalent SRb2Er3 trigonal bipyramids, edges with four SRb2Er3 square pyramids, and edges with two equivalent SRbEr4 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Er3+ atoms to form SEr5 square pyramids that share corners with two equivalent SRb2Er3 trigonal bipyramids, edges with two equivalent SEr5 square pyramids, and an edgeedge with one SRb2Er3 trigonal bipyramid. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Er3+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+ and three Er3+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Er3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Er3+ atoms. In the ninth S2- site, S2- is bonded to two equivalent Rb1+ and three Er3+ atoms to form distorted SRb2Er3 trigonal bipyramids that share corners with four SEr5 square pyramids, a cornercorner with one SRbEr4 trigonal bipyramid, an edgeedge with one SEr5 square pyramid, and edges with two equivalent SRb2Er3 trigonal bipyramids. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+ and three Er3+ atoms. In the eleventh S2- site, S2- is bonded to one Rb1+ and four Er3+ atoms to form a mixture of distorted corner and edge-sharing SRbEr4 trigonal bipyramids. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+ and four Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNbGeO5 by Materials Project

RbNbGeO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.07 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.10–3.53 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.57 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Nb–O bond distances ranging from 1.93–2.09 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.13 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Nb–O bond distances ranging from 1.91–2.16 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two NbO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There is two shorter (1.74 Å) and two longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two NbO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–55°. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two NbO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Nb5+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Nb5+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Ge4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Nb5+, and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Nb5+, and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3V2ZnP4O17 by Materials Project

Rb3V2ZnP4O17 crystallizes in the orthorhombic P2_12_12_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 2.96–3.55 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.36 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.57 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.66–2.32 Å. In the second V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.66–2.22 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–1.99 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 three VO6 octahedra and a cornercorner with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–50°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one V+4.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one V+4.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one V+4.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one V+4.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one V+4.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one V+4.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one V+4.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one V+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and two equivalent V+4.50+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Zn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Zn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one V+4.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Zn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Zn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one V+4.50+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHgO3 by Materials Project

RbHgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent HgO6 octahedra. All Rb–O bond lengths are 3.10 Å. Hg is bonded to six equivalent O atoms to form HgO6 octahedra that share corners with six equivalent HgO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–O bond lengths are 2.19 Å. O is bonded to four equivalent Rb and two equivalent Hg atoms to form a mixture of distorted edge, face, and corner-sharing ORb4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPO3 by Materials Project

RbPO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first 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 2.88–3.36 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.39 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.36 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.51 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.51 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.51 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one O2- atom. The O–O bond length is 1.26 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Rb1+ and one O2- atom. The O–O bond length is 2.58 Å. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+ and two O2- atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Bi2I9 by Materials Project

Rb3Bi2I9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 3.79–4.23 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 3.76–4.21 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 3.80–4.13 Å. There are two 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 28–33°. There are a spread of Bi–I bond distances ranging from 2.99–3.29 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 28–31°. There are a spread of Bi–I bond distances ranging from 2.98–3.31 Å. There are nine 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 equivalent Bi3+ atoms to form distorted IRb3Bi2 trigonal bipyramids that share corners with two equivalent IRb3Bi2 square pyramids, corners with two equivalent IRb2Bi2 tetrahedra, an edgeedge with one IRb2Bi2 tetrahedra, and edges with two equivalent IRb3Bi2 trigonal bipyramids. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Bi3+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded to three Rb1+ and two equivalent Bi3+ atoms to form distorted IRb3Bi2 square pyramids that share a cornercorner with one IRb2Bi2 tetrahedra, corners with two equivalent IRb3Bi2 trigonal bipyramids, edges with two equivalent IRb3Bi2 square pyramids, and edges with two equivalent IRb2Bi2 tetrahedra. In the sixth 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 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbGe by Materials Project

RbGe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded to six equivalent Ge atoms to form a mixture of corner and edge-sharing RbGe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Ge bond lengths are 3.59 Å. Ge is bonded to six equivalent Rb atoms to form a mixture of corner and edge-sharing GeRb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Bi2Br9 by Materials Project

Rb3Bi2Br9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.55–4.03 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.55–4.03 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.55–4.13 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Br1- atoms to form corner-sharing BiBr6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Bi–Br bond distances ranging from 2.76–3.09 Å. In the second Bi3+ site, Bi3+ is bonded to six Br1- atoms to form corner-sharing BiBr6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Bi–Br bond distances ranging from 2.76–3.06 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Rb1+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted tetrahedral geometry to two Rb1+ and two Bi3+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rb1+ and one Bi3+ atom. In the eighth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the ninth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Rb1+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Zn5Sb4 by Materials Project

Rb2Zn5Sb4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to two equivalent Rb1+ and eight Sb3- atoms. Both Rb–Rb bond lengths are 3.91 Å. There are a spread of Rb–Sb bond distances ranging from 3.74–4.07 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.73–2.84 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.94 Å. In the third Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form a mixture of distorted corner and edge-sharing ZnSb4 tetrahedra. There are two shorter (2.76 Å) and two longer (2.82 Å) Zn–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four equivalent Rb1+ and five Zn2+ atoms. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and five Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbRhO3 by Materials Project

RbRhO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent RhO6 octahedra. All Rb–O bond lengths are 2.86 Å. Rh is bonded to six equivalent O atoms to form RhO6 octahedra that share corners with six equivalent RhO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rh–O bond lengths are 2.02 Å. O is bonded to four equivalent Rb and two equivalent Rh atoms to form a mixture of distorted corner, edge, and face-sharing ORb4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2NaO2 by Materials Project

Rb2NaO2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Rb2NaO2 cluster. Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.35 Å. Na is bonded in a linear geometry to two equivalent O atoms. Both Na–O bond lengths are 2.18 Å. O is bonded in a linear geometry to one Rb and one Na atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3HoO3 by Materials Project

Rb3HoO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.71–3.22 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 2.84–2.98 Å. In the third Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 trigonal pyramids that share corners with two equivalent HoO4 tetrahedra, corners with two equivalent RbO4 trigonal pyramids, an edgeedge with one HoO4 tetrahedra, and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Rb–O bond distances ranging from 2.84–2.97 Å. Ho3+ is bonded to four O2- atoms to form HoO4 tetrahedra that share corners with two equivalent RbO4 trigonal pyramids, an edgeedge with one HoO4 tetrahedra, and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Ho–O bond distances ranging from 2.11–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one Ho3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Rb1+ and two equivalent Ho3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one Ho3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRbO3 by Materials Project

RbKO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent KO6 octahedra. All Rb–O bond lengths are 3.54 Å. K is bonded to six equivalent O atoms to form KO6 octahedra that share corners with six equivalent KO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–O bond lengths are 2.50 Å. O is bonded in a linear geometry to four equivalent Rb and two equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3ErCl6 by Materials Project

Rb3ErCl6 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 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.52–3.85 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 3.26–3.67 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 3.29–3.70 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.61 Å) and four longer (2.64 Å) Er–Cl bond lengths. In the second Er3+ site, Er3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Er–Cl bond distances ranging from 2.63–2.65 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Er3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Er3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Er3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Er3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Er3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Er3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Nd2W(NO3)11 by Materials Project

WRb5Nd2(NO3)11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four tungsten molecules and one Rb5Nd2(NO3)11 framework. In the Rb5Nd2(NO3)11 framework, there are three 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 2.91–3.17 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 2.95–3.47 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 2.99–3.20 Å. Nd3+ is bonded to twelve O2- atoms to form corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.56–2.79 Å. There are six inequivalent N+4.45+ sites. In the first N+4.45+ site, N+4.45+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the second N+4.45+ site, N+4.45+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the third N+4.45+ site, N+4.45+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fourth N+4.45+ site, N+4.45+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the fifth N+4.45+ site, N+4.45+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the sixth N+4.45+ site, N+4.45+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one N+4.45+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N+4.45+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+4.45+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N+4.45+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+4.45+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N+4.45+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Nd3+, and one N+4.45+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N+4.45+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N+4.45+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N+4.45+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N+4.45+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N+4.45+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N+4.45+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N+4.45+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to two equivalent Nd3+ and one N+4.45+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Rb1+, one Nd3+, and one N+4.45+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N+4.45+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Sb2I9 by Materials Project

Rb3Sb2I9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 3.82–4.22 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 3.76–4.33 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 3.83–4.11 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Sb–I bond distances ranging from 2.91–3.25 Å. In the second Sb3+ site, Sb3+ is bonded to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of Sb–I bond distances ranging from 2.92–3.23 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the second I1- site, I1- is bonded in a distorted see-saw-like geometry to three Rb1+ and one Sb3+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the fifth I1- site, I1- is bonded to three Rb1+ and two equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing IRb3Sb2 trigonal bipyramids. In the sixth I1- site, I1- is bonded in a distorted see-saw-like geometry to two Rb1+ and two Sb3+ atoms. In the seventh I1- site, I1- is bonded to three Rb1+ and two equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing IRb3Sb2 trigonal bipyramids. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Rb1+ and one Sb3+ atom. In the ninth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗