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DOE OSTI2020

Materials Data on Rb3Ti3(PO4)5 by Materials Project

Rb3Ti3(PO4)5 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three 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 2.83–3.20 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.31 Å. In the third Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.42 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Ti–O bond distances ranging from 1.83–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.00 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Ti–O bond distances ranging from 1.82–2.07 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–38°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There is two shorter (1.54 Å) and two longer (1.55 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–36°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Rb1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to one Rb1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+, one Ti4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Ti4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4CdCl6 by Materials Project

Rb4CdCl6 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 6-coordinate geometry to six Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.22–3.67 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.18–3.91 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are two shorter (3.12 Å) and four longer (3.47 Å) Rb–Cl bond lengths. Cd2+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.50 Å) and two longer (2.63 Å) Cd–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Cd2+ atom. In the second Cl1- site, Cl1- is bonded to four Rb1+ atoms to form a mixture of distorted edge and corner-sharing ClRb4 trigonal pyramids. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5HfFe(MoO4)6 by Materials Project

Rb5FeHf(MoO4)6 crystallizes in the hexagonal P6_3 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 2.91–3.48 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 2.87–3.38 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (3.08 Å) and three longer (3.28 Å) Rb–O bond lengths. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.09 Å) Hf–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra and a cornercorner with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra and a cornercorner with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Fe–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Hf4+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Cu2(MoO4)3 by Materials Project

Rb2Cu2(MoO4)3 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 O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.46 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.31 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.32 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the third Mo6+ site, Mo6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–1.92 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.77 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.70 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Rb1+, one Mo6+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mo6+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Mo6+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo6+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo6+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Cu2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Ce(PSe4)2 by Materials Project

Rb3Ce(PSe4)2 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 Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.47–4.05 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–3.97 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–3.69 Å. Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.01–3.38 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.25 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.25 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Ce3+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+, one Ce3+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two Rb1+, two equivalent Ce3+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Ce3+, and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+, one Ce3+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded to four Rb1+ and one P5+ atom to form distorted edge-sharing SeRb4P square pyramids. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Ce3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBiF4 by Materials Project

RbBiF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five F1- atoms to form distorted RbF5 trigonal bipyramids that share corners with six equivalent RbF5 trigonal bipyramids and corners with three equivalent RbF4 trigonal pyramids. There are a spread of Rb–F bond distances ranging from 2.63–2.86 Å. In the second Rb1+ site, Rb1+ is bonded to four F1- atoms to form RbF4 trigonal pyramids that share corners with three equivalent RbF5 trigonal bipyramids and corners with six equivalent RbF4 trigonal pyramids. There are a spread of Rb–F bond distances ranging from 2.62–2.84 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 2.79–3.30 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.18–2.68 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.13–2.86 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Bi–F bond distances ranging from 2.18–2.71 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded to three equivalent Rb1+ and one Bi3+ atom to form distorted corner-sharing FRb3Bi tetrahedra. In the third F1- site, F1- is bonded to four Rb1+ atoms to form corner-sharing FRb4 tetrahedra. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms. In the fifth F1- site, F1- is bonded to four Rb1+ atoms to form corner-sharing FRb4 trigonal pyramids. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Bi3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+ and two equivalent Bi3+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Bi3+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CeO3 by Materials Project

Rb2CeO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with four equivalent CeO6 octahedra, edges with two equivalent RbO6 octahedra, and edges with four equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–25°. There are two shorter (2.73 Å) and four longer (3.15 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with two equivalent RbO6 octahedra, edges with two equivalent RbO6 octahedra, and edges with six equivalent CeO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two shorter (2.83 Å) and four longer (2.84 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.18 Å. Ce4+ is bonded to six O2- atoms to form distorted CeO6 octahedra that share corners with two equivalent RbO6 octahedra, edges with three equivalent CeO6 octahedra, and edges with five RbO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are two shorter (2.31 Å) and four longer (2.32 Å) Ce–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Ce4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Tm(SO4)3 by Materials Project

Rb3Tm(SO4)3 crystallizes in the monoclinic Cc 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 O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.51 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.52 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.43 Å. Tm3+ is bonded to seven O2- atoms to form TmO7 pentagonal bipyramids that share corners with three SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.24–2.53 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.49 Å) and two longer (1.53 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one TmO7 pentagonal bipyramid and an edgeedge with one TmO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent TmO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Tm3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Tm3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Tm3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Tm3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Tm3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Tm3+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Tm3+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Rb1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Nb2AsSe11 by Materials Project

Rb3Nb2AsSe11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to ten Se+1.45- atoms. There are a spread of Rb–Se bond distances ranging from 3.56–4.16 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.45- atoms. There are a spread of Rb–Se bond distances ranging from 3.43–4.09 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.45- atoms. There are a spread of Rb–Se bond distances ranging from 3.51–3.76 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven Se+1.45- atoms to form distorted face-sharing NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.38–2.91 Å. In the second Nb5+ site, Nb5+ is bonded to seven Se+1.45- atoms to form distorted face-sharing NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.37–2.97 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se+1.45- atoms. There are a spread of As–Se bond distances ranging from 2.41–2.47 Å. There are eleven inequivalent Se+1.45- sites. In the first Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to four Rb1+ and one Nb5+ atom. In the second Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to three Rb1+ and one Nb5+ atom. In the third Se+1.45- site, Se+1.45- is bonded in a distorted single-bond geometry to four Rb1+ and one Nb5+ atom. In the fourth Se+1.45- site, Se+1.45- is bonded in a distorted L-shaped geometry to three Rb1+, one Nb5+, and one As3+ atom. In the fifth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two Rb1+, two Nb5+, and one Se+1.45- atom. The Se–Se bond length is 2.39 Å. In the sixth Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to two Rb1+, one Nb5+, and one Se+1.45- atom. In the seventh Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two Rb1+, one Nb5+, and one Se+1.45- atom. The Se–Se bond length is 2.39 Å. In the eighth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two Rb1+, two Nb5+, and one Se+1.45- atom. In the ninth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Nb5+, and one As3+ atom. In the tenth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to three Rb1+ and two Nb5+ atoms. In the eleventh Se+1.45- site, Se+1.45- is bonded in an L-shaped geometry to one Nb5+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbC2N3 by Materials Project

RbC2N3 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 seven N3- atoms. There are a spread of Rb–N bond distances ranging from 3.02–3.40 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Rb–N bond distances ranging from 3.01–3.28 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.00–3.35 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.35–1.37 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.35–1.37 Å. In the fifth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–N bond length. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two C4+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one Rb1+ and two C4+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two C4+ atoms. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to three Rb1+ and one C4+ atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the eighth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two C4+ atoms. In the ninth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two C4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHSeO4 by Materials Project

RbHSeO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.37 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 2.93–3.52 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.52 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.76 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.77 Å. In the third Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.77 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one H1+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one H1+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+, one H1+, and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+, one H1+, and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCoH24(C7N4)2 by Materials Project

RbCo(CN)6(N(CH3)4)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional and consists of four tetramethylammonium molecules and one RbCo(CN)6 framework. In the RbCo(CN)6 framework, Rb1+ is bonded in an octahedral geometry to six N3- atoms. There are two shorter (3.14 Å) and four longer (3.30 Å) Rb–N bond lengths. Co1+ is bonded in an octahedral geometry to six C+0.14- atoms. There is two shorter (1.88 Å) and four longer (1.89 Å) Co–C bond length. There are five inequivalent C+0.14- sites. In the first C+0.14- site, C+0.14- is bonded in a linear geometry to one Co1+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C+0.14- site, C+0.14- is bonded in a linear geometry to one Co1+ and one N3- atom. The C–Co bond length is 1.89 Å. The C–N bond length is 1.17 Å. In the third C+0.14- site, C+0.14- is bonded in a linear geometry to one Co1+ and one N3- atom. The C–N bond length is 1.17 Å. In the fourth C+0.14- site, C+0.14- is bonded in a linear geometry to one Co1+ and one N3- atom. The C–N bond length is 1.17 Å. In the fifth C+0.14- site, C+0.14- is bonded in a linear geometry to one Co1+ and one N3- atom. The C–Co bond length is 1.89 Å. The C–N bond length is 1.17 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one Rb1+ and one C+0.14- atom. In the second N3- site, N3- is bonded in a single-bond geometry to one Rb1+ and one C+0.14- atom. In the third N3- site, N3- is bonded in a single-bond geometry to one Rb1+ and one C+0.14- atom. In the fourth N3- site, N3- is bonded in a single-bond geometry to one Rb1+ and one C+0.14- atom. The N–Rb bond length is 3.30 Å. In the fifth N3- site, N3- is bonded in a single-bond geometry to one Rb1+ and one C+0.14- atom. The N–Rb bond length is 3.30 Å. The N–C bond length is 1.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CuH4(C2O5)2 by Materials Project

Rb2CuH4(C2O5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The Rb–H bond length is 3.03 Å. There are a spread of Rb–O bond distances ranging from 2.93–3.56 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.02 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are four shorter (1.97 Å) and two longer (2.68 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.46 Å. There are four 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 (1.26 Å) and one longer (1.29 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 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 (1.25 Å) and one longer (1.30 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 (1.26 Å) and one longer (1.29 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 Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cu2+, and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cu2+, and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cu2+, and one C3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cu2+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Cu2+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2TeH6SO10 by Materials Project

Rb2H6TeSO10 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 seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.49 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to one H1+ and five O2- atoms. The Rb–H bond length is 3.21 Å. There are a spread of Rb–O bond distances ranging from 2.82–3.50 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. 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 O2- atom. The H–O bond length is 0.98 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.12 Å) Te–O bond lengths. 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 1.86–2.23 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.73 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and one O2- atom. The O–O bond length is 1.32 Å. In the third O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ 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 distorted single-bond geometry to two equivalent Rb1+, one H1+, and one Te6+ 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 one Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+, one Te6+, and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbFeP2(HO4)2 by Materials Project

RbFe(PO3(OH))2 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.34 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (3.00 Å) and three longer (3.37 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.98 Å) and three longer (3.38 Å) Rb–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.06 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.07 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Fe–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3TmO3 by Materials Project

Rb3TmO3 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 to four O2- atoms to form distorted RbO4 tetrahedra that share corners with five equivalent TmO4 tetrahedra and an edgeedge with one RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.85–3.11 Å. In the second 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 2.84–3.50 Å. In the third 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 2.71–3.21 Å. Tm3+ is bonded to four O2- atoms to form TmO4 tetrahedra that share corners with five equivalent RbO4 tetrahedra and an edgeedge with one TmO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.08–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Tm3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Tm3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one Tm3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3SbO3 by Materials Project

Rb3SbO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.21 Å. In the second 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 2.88–3.06 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (3.00 Å) and two longer (3.15 Å) Rb–O bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Sb–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Rb1+ and one Sb3+ atom to form distorted edge-sharing ORb5Sb octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3YO3 by Materials Project

Rb3YO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.68–3.21 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.84 Å) and two longer (3.25 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.93 Å) and two longer (3.23 Å) Rb–O bond lengths. Y3+ is bonded to four O2- atoms to form edge-sharing YO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.13–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Y3+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Y3+ atom.

36 MATERIALS SCIENCE↗