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DOE OSTI2020

Materials Data on RbH3(SeO3)2 by Materials Project

RbH3(SeO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two RbH3(SeO3)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Rb–H bond length is 3.13 Å. There are a spread of Rb–O bond distances ranging from 2.81–3.15 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Rb–H bond length is 3.15 Å. There are a spread of Rb–O bond distances ranging from 2.82–3.20 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third 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 fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.89 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.89 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.80 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.80 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one H1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one H1+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one Se4+ atom.

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Materials Data on Rb4SiO4 by Materials Project

Rb4SiO4 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 four O2- atoms to form distorted RbO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.78–2.97 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 2.73–3.13 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 2.79–3.24 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.33 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent RbO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.66–1.69 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 Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom.

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Materials Data on Rb4SnO3 by Materials Project

Rb4SnO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–2.96 Å. In the second Rb1+ site, Rb1+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.82–3.29 Å. In the third Rb1+ site, Rb1+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing RbO5 square pyramids. There are a spread of Rb–O bond distances ranging from 2.88–3.04 Å. In the fourth Rb1+ site, Rb1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. There are one shorter (2.77 Å) and one longer (2.80 Å) Rb–O bond lengths. Sn2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.07–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn2+ atom.

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Materials Data on Rb4PbO4 by Materials Project

Rb4PbO4 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 four O2- atoms to form distorted RbO4 trigonal pyramids that share corners with four equivalent PbO4 tetrahedra, corners with two equivalent RbO5 trigonal bipyramids, and edges with two equivalent RbO4 trigonal pyramids. There are a spread of Rb–O bond distances ranging from 2.80–2.84 Å. In the second Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share corners with three equivalent PbO4 tetrahedra, corners with two equivalent RbO4 trigonal pyramids, an edgeedge with one PbO4 tetrahedra, and edges with two equivalent RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.77–3.10 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 2.90–3.36 Å. In the fourth 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 2.95–3.16 Å. Pb4+ is bonded to four O2- atoms to form PbO4 tetrahedra that share corners with three equivalent RbO5 trigonal bipyramids, corners with four equivalent RbO4 trigonal pyramids, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Pb–O bond distances ranging from 2.11–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Rb1+ and one Pb4+ atom. In the second O2- site, O2- is bonded to five Rb1+ and one Pb4+ atom to form a mixture of edge and corner-sharing ORb5Pb octahedra. The corner-sharing octahedra tilt angles range from 12–32°. In the third O2- site, O2- is bonded to five Rb1+ and one Pb4+ atom to form a mixture of distorted edge and corner-sharing ORb5Pb octahedra. The corner-sharing octahedra tilt angles range from 20–21°. In the fourth O2- site, O2- is bonded to five Rb1+ and one Pb4+ atom to form a mixture of distorted edge and corner-sharing ORb5Pb octahedra. The corner-sharing octahedra tilt angles range from 12–32°.

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Materials Data on Rb3ClO by Materials Project

Rb3OCl is Orthorhombic Perovskite structured and 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 4-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Rb–O bond lengths are 2.80 Å. There are one shorter (3.35 Å) and one longer (3.48 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Rb–O bond lengths are 2.81 Å. There are a spread of Rb–Cl bond distances ranging from 3.34–3.88 Å. O2- is bonded to six Rb1+ atoms to form corner-sharing ORb6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. Cl1- is bonded in a 8-coordinate geometry to eight Rb1+ atoms.

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Materials Data on RbTiPS5 by Materials Project

RbTiPS5 crystallizes in the triclinic P1 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 six TiS6 octahedra, edges with two equivalent RbS8 hexagonal bipyramids, and edges with four PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of Rb–S bond distances ranging from 3.52–3.66 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.50–3.87 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.50–3.85 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 six TiS6 octahedra, edges with two equivalent RbS8 hexagonal bipyramids, and edges with four PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–72°. There are a spread of Rb–S bond distances ranging from 3.51–3.68 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six S2- atoms to form distorted TiS6 octahedra that share corners with four RbS8 hexagonal bipyramids, edges with two equivalent TiS6 octahedra, and edges with two PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.32–2.62 Å. In the second Ti4+ site, Ti4+ is bonded to six S2- atoms to form distorted TiS6 octahedra that share corners with four RbS8 hexagonal bipyramids, edges with two equivalent TiS6 octahedra, and edges with two PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.31–2.64 Å. In the third Ti4+ site, Ti4+ is bonded to six S2- atoms to form distorted TiS6 octahedra that share corners with two RbS8 hexagonal bipyramids, edges with two equivalent TiS6 octahedra, and edges with two PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.30–2.64 Å. In the fourth Ti4+ site, Ti4+ is bonded to six S2- atoms to form distorted TiS6 octahedra that share corners with two RbS8 hexagonal bipyramids, edges with two equivalent TiS6 octahedra, and edges with two PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.30–2.64 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one RbS8 hexagonal bipyramid and edges with two TiS6 octahedra. There are a spread of P–S bond distances ranging from 1.98–2.10 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with three RbS8 hexagonal bipyramids and edges with two TiS6 octahedra. There are a spread of P–S bond distances ranging from 1.97–2.10 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with three RbS8 hexagonal bipyramids and edges with two TiS6 octahedra. There are a spread of P–S bond distances ranging from 1.98–2.10 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one RbS8 hexagonal bipyramid and edges with two TiS6 octahedra. There are a spread of P–S bond distances ranging from 1.97–2.10 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Rb1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two Rb1+, one Ti4+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to two Rb1+, one Ti4+, and one P5+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two Ti4+ atoms. In the fifth S2- site, S2- is bonded to one Rb1+, two Ti4+, and one P5+ atom to form distorted edge-sharing SRbTi2P trigonal pyramids. In the sixth S2- site, S2- is bonded to one Rb1+, two Ti4+, and one P5+ atom to form distorted edge-sharing SRbTi2P trigonal pyramids. In the seventh S2- site, S2- is bonded in a distorted L-shaped geometry to two Rb1+, one Ti4+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a distorted L-shaped geometry to two Rb1+, one Ti4+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a distorted L-shaped geometry to one Rb1+ and two Ti4+ atoms. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to three Rb1+ and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to three Rb1+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a distorted L-shaped geometry to one Rb1+ and two Ti4+ atoms. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom. In the fourteenth S2- site, S2- is bonded in a distorted L-shaped geometry to two Rb1+, one Ti4+, and one P5+ atom. In the fifteenth S2- site, S2- is bonded to one Rb1+, two Ti4+, and one P5+ atom to form distorted edge-sharing SRbTi2P trigonal pyramids. In the sixteenth S2- site, S2- is bonded to one Rb1+, two Ti4+, and one P5+ atom to form distorted edge-sharing SRbTi2P trigonal pyramids. In the seventeenth S2- site, S2- is bonded in an L-shaped geometry to two Ti4+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted L-shaped geometry to two Rb1+, one Ti4+, and one P5+ atom. In the nineteenth S2- site, S2- is bonded in a distorted L-shaped geometry to two Rb1+, one Ti4+, and one P5+ atom. In the twentieth S2- site, S2- is bonded in a 1-coordinate geometry to three Rb1+ and one P5+ atom.

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Materials Data on Rb4I2O by Materials Project

Rb4OI2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent I1- atoms. Both Rb–O bond lengths are 2.83 Å. All Rb–I bond lengths are 3.91 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and five equivalent I1- atoms. The Rb–O bond length is 2.72 Å. There are one shorter (3.87 Å) and four longer (4.00 Å) Rb–I bond lengths. O2- is bonded to six Rb1+ atoms to form corner-sharing ORb6 octahedra. The corner-sharing octahedral tilt angles are 0°. I1- is bonded in a 9-coordinate geometry to nine Rb1+ atoms.

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Materials Data on Rb4SiO4 by Materials Project

Rb4SiO4 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 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.32 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 2.82–3.28 Å. In the third Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and an edgeedge with one RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.75–2.91 Å. In the fourth 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 2.81–3.06 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent RbO4 tetrahedra. There is three shorter (1.68 Å) and one longer (1.69 Å) Si–O bond length. 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 Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom.

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Materials Data on Rb4SnO3 by Materials Project

Rb4SnO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.12 Å. In the second Rb1+ site, Rb1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–2.92 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 2.83–2.96 Å. In the fourth 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 2.85–3.22 Å. Sn2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.09 Å) and one longer (2.10 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn2+ atom.

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Materials Data on Rb4TiO4 by Materials Project

Rb4TiO4 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 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.02 Å. In the second Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 trigonal pyramids that share corners with four equivalent TiO4 tetrahedra and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Rb–O bond distances ranging from 2.74–2.89 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 2.79–3.30 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.43 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four equivalent RbO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.84–1.86 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 Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ti4+ atom.

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Materials Data on Rb2S2O7 by Materials Project

Rb2S2O7 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 in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.43 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 2.97–3.33 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 2.96–3.20 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 2.89–3.50 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.68 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There is three shorter (1.46 Å) and one longer (1.69 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.71 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There is three shorter (1.46 Å) and one longer (1.68 Å) S–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two S6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ 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 distorted single-bond geometry to two Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and two S6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom.

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Materials Data on Rb4PbO4 by Materials Project

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DOE OSTI2020

Materials Data on Rb3ClO by Materials Project

Rb3OCl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted linear geometry to two O2- and four Cl1- atoms. There are one shorter (2.73 Å) and one longer (2.75 Å) Rb–O bond lengths. There are a spread of Rb–Cl bond distances ranging from 3.88–4.06 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Cl1- atoms. Both Rb–O bond lengths are 2.71 Å. There are two shorter (3.88 Å) and two longer (4.00 Å) Rb–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Rb1+ atoms to form ORb6 octahedra that share corners with three equivalent ClRb12 cuboctahedra, corners with three equivalent ORb6 octahedra, faces with seven ClRb12 cuboctahedra, and a faceface with one ORb6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded to six equivalent Rb1+ atoms to form ORb6 octahedra that share corners with six equivalent ORb6 octahedra and faces with eight ClRb12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to twelve Rb1+ atoms to form distorted ClRb12 cuboctahedra that share corners with nine ClRb12 cuboctahedra, corners with three equivalent ORb6 octahedra, faces with seven ClRb12 cuboctahedra, and faces with seven ORb6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Cl1- site, Cl1- is bonded to twelve Rb1+ atoms to form ClRb12 cuboctahedra that share corners with twelve ClRb12 cuboctahedra, faces with six equivalent ClRb12 cuboctahedra, and faces with eight ORb6 octahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb2MgO2 by Materials Project

Rb2MgO2 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 2.76–3.05 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 MgO4 tetrahedra, corners with two equivalent RbO4 trigonal pyramids, and an edgeedge with one MgO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.80–3.02 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 2.85–2.97 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 2.96–3.41 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Mg–O bond distances ranging from 1.90–1.95 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share a cornercorner with one RbO4 trigonal pyramid, an edgeedge with one MgO4 tetrahedra, and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Mg2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to five Rb1+ and two equivalent Mg2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two Mg2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+ and two Mg2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb4PbO4 by Materials Project

Rb4PbO4 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 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.53 Å. In the second Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 trigonal pyramids that share corners with two equivalent RbO5 square pyramids, corners with four equivalent PbO4 tetrahedra, corners with four equivalent RbO5 trigonal bipyramids, an edgeedge with one RbO5 trigonal bipyramid, and edges with two equivalent RbO4 trigonal pyramids. There are a spread of Rb–O bond distances ranging from 2.80–2.88 Å. In the third Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 square pyramids that share corners with three equivalent PbO4 tetrahedra, a cornercorner with one RbO5 trigonal bipyramid, corners with two equivalent RbO4 trigonal pyramids, edges with two equivalent RbO5 square pyramids, an edgeedge with one PbO4 tetrahedra, and edges with two equivalent RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.71–3.19 Å. In the fourth Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share a cornercorner with one RbO5 square pyramid, corners with three equivalent PbO4 tetrahedra, corners with four equivalent RbO4 trigonal pyramids, edges with two equivalent RbO5 square pyramids, an edgeedge with one PbO4 tetrahedra, an edgeedge with one RbO5 trigonal bipyramid, and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Rb–O bond distances ranging from 2.92–3.09 Å. Pb4+ is bonded to four O2- atoms to form PbO4 tetrahedra that share corners with three equivalent RbO5 square pyramids, corners with three equivalent RbO5 trigonal bipyramids, corners with four equivalent RbO4 trigonal pyramids, an edgeedge with one RbO5 square pyramid, and an edgeedge with one RbO5 trigonal bipyramid. There are three shorter (2.12 Å) and one longer (2.13 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Pb4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Pb4+ atom. In the third O2- site, O2- is bonded to five Rb1+ and one Pb4+ atom to form distorted edge-sharing ORb5Pb octahedra. In the fourth O2- site, O2- is bonded to five Rb1+ and one Pb4+ atom to form edge-sharing ORb5Pb octahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on RbGaH2 by Materials Project

RbGaH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Rb–H bond distances ranging from 2.94–3.17 Å. Ga is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.67 Å) and one longer (1.69 Å) Ga–H bond length. There are two inequivalent H sites. In the first H site, H is bonded in a 1-coordinate geometry to four equivalent Rb and one Ga atom. In the second H site, H is bonded in a distorted single-bond geometry to four equivalent Rb and one Ga atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on RbTl3 by Materials Project

RbTl3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded in a distorted body-centered cubic geometry to fourteen Tl atoms. There are eight shorter (3.57 Å) and six longer (4.12 Å) Rb–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Rb and four equivalent Tl atoms to form a mixture of corner, edge, and face-sharing TlRb4Tl4 tetrahedra. All Tl–Tl bond lengths are 3.57 Å. In the second Tl site, Tl is bonded in a 6-coordinate geometry to six equivalent Rb and eight equivalent Tl atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on RbPr3 by Materials Project

RbPr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded to twelve Pr atoms to form RbPr12 cuboctahedra that share corners with four equivalent RbPr12 cuboctahedra, corners with eight equivalent PrRb4Pr8 cuboctahedra, edges with eight equivalent RbPr12 cuboctahedra, edges with sixteen equivalent PrRb4Pr8 cuboctahedra, faces with four equivalent RbPr12 cuboctahedra, and faces with fourteen PrRb4Pr8 cuboctahedra. There are four shorter (3.84 Å) and eight longer (3.88 Å) Rb–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Rb and eight Pr atoms to form PrRb4Pr8 cuboctahedra that share corners with twelve equivalent PrRb4Pr8 cuboctahedra, edges with eight equivalent RbPr12 cuboctahedra, edges with sixteen PrRb4Pr8 cuboctahedra, faces with four equivalent RbPr12 cuboctahedra, and faces with fourteen PrRb4Pr8 cuboctahedra. There are four shorter (3.84 Å) and four longer (3.88 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to four equivalent Rb and eight equivalent Pr atoms to form PrRb4Pr8 cuboctahedra that share corners with four equivalent PrRb4Pr8 cuboctahedra, corners with eight equivalent RbPr12 cuboctahedra, edges with twenty-four PrRb4Pr8 cuboctahedra, faces with six equivalent RbPr12 cuboctahedra, and faces with twelve PrRb4Pr8 cuboctahedra.

36 MATERIALS SCIENCE↗