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DOE OSTI2020

Materials Data on Rb3HoO3 by Materials Project

Rb3HoO3 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 (3.24 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 (3.21 Å) Rb–O bond lengths. Ho3+ is bonded to four O2- atoms to form edge-sharing HoO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.11–2.19 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 Ho3+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ho3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBrO4 by Materials Project

RbO4Br is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (3.04 Å) and four longer (3.10 Å) Rb–O bond lengths. O is bonded in a distorted single-bond geometry to two equivalent Rb and one Br atom. The O–Br bond length is 1.65 Å. Br is bonded in a tetrahedral geometry to four equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3LuO3 by Materials Project

Rb3LuO3 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 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.50 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.95 Å) and two longer (3.15 Å) Rb–O bond lengths. In the third 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 2.72–3.18 Å. Lu3+ is bonded to four O2- atoms to form edge-sharing LuO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.07–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Lu3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Rb1+ and two equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3YO3 by Materials Project

Rb3YO3 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 YO4 tetrahedra and an edgeedge with one RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.84–3.11 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.52 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 2.71–3.23 Å. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with five equivalent RbO4 tetrahedra and an edgeedge with one YO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.12–2.23 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 Y3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Y3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3ErO3 by Materials Project

Rb3ErO3 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 ErO4 tetrahedra and an edgeedge with one RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.85–3.10 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 2.85–3.48 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. Er3+ is bonded to four O2- atoms to form ErO4 tetrahedra that share corners with five equivalent RbO4 tetrahedra and an edgeedge with one ErO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.10–2.20 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 Er3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Er3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one Er3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3DyO3 by Materials Project

Rb3DyO3 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 (3.24 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 (3.22 Å) Rb–O bond lengths. Dy3+ is bonded to four O2- atoms to form edge-sharing DyO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.13–2.21 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 Dy3+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Dy3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3SbO3 by Materials Project

Rb3SbO3 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 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.23 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.32 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 2.76–3.05 Å. Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.98 Å) and one longer (1.99 Å) Sb–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one Sb3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3ErO3 by Materials Project

Rb3ErO3 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 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.55 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.92 Å) and two longer (3.18 Å) Rb–O bond lengths. In the third 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 2.68–3.19 Å. Er3+ is bonded to four O2- atoms to form edge-sharing ErO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.09–2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Er3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Rb1+ and two equivalent Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Nb20O34 by Materials Project

Rb3Nb20O34 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 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.30 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 3.04–3.16 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.34 Å. There are twenty inequivalent Nb+3.25+ sites. In the first Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two NbO6 octahedra, corners with six NbO5 square pyramids, a cornercorner with one NbO4 tetrahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Nb–O bond distances ranging from 2.13–2.29 Å. In the second Nb+3.25+ site, Nb+3.25+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three NbO6 octahedra and corners with three NbO5 square pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Nb–O bond distances ranging from 1.88–1.92 Å. In the third Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two NbO6 octahedra, corners with six NbO5 square pyramids, a cornercorner with one NbO4 tetrahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Nb–O bond distances ranging from 2.13–2.28 Å. In the fourth Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO5 square pyramids and corners with three NbO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.00–2.16 Å. In the fifth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with six NbO5 square pyramids, a cornercorner with one NbO4 tetrahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Nb–O bond distances ranging from 2.12–2.27 Å. In the sixth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with six NbO5 square pyramids, a cornercorner with one NbO4 tetrahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–O bond distances ranging from 2.11–2.28 Å. In the seventh Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO5 square pyramids and corners with three NbO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.04–2.19 Å. In the eighth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two NbO6 octahedra, corners with six NbO5 square pyramids, a cornercorner with one NbO4 tetrahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Nb–O bond distances ranging from 2.10–2.27 Å. In the ninth Nb+3.25+ site, Nb+3.25+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three NbO6 octahedra and corners with three NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Nb–O bond distances ranging from 1.88–1.91 Å. In the tenth Nb+3.25+ site, Nb+3.25+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three NbO6 octahedra and corners with three NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Nb–O bond distances ranging from 1.88–1.92 Å. In the eleventh Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two NbO6 octahedra, corners with six NbO5 square pyramids, a cornercorner with one NbO4 tetrahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Nb–O bond distances ranging from 2.10–2.27 Å. In the twelfth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with six NbO5 square pyramids, a cornercorner with one NbO4 tetrahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–O bond distances ranging from 2.12–2.27 Å. In the thirteenth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two NbO6 octahedra, corners with six NbO5 square pyramids, a cornercorner with one NbO4 tetrahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Nb–O bond distances ranging from 2.11–2.27 Å. In the fourteenth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two NbO6 octahedra, corners with six NbO5 square pyramids, a cornercorner with one NbO4 tetrahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Nb–O bond distances ranging from 2.10–2.27 Å. In the fifteenth Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO5 square pyramids and corners with three NbO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.02–2.17 Å. In the sixteenth Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO5 square pyramids and corners with three NbO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.07–2.14 Å. In the seventeenth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with six NbO5 square pyramids, a cornercorner with one NbO4 tetrahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Nb–O bond distances ranging from 2.11–2.26 Å. In the eighteenth Nb+3.25+ site, Nb+3.25+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three NbO6 octahedra and corners with three NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Nb–O bond distances ranging from 1.88–1.92 Å. In the nineteenth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two NbO6 octahedra, corners with six NbO5 square pyramids, a cornercorner with one NbO4 tetrahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Nb–O bond distances ranging from 2.12–2.26 Å. In the twentieth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two NbO6 octahedra, corners with six NbO5 square pyramids, a cornercorner with one NbO4 tetrahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Nb–O bond distances ranging from 2.12–2.26 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Nb+3.25+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Nb+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two Nb+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Nb+3.25+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Rb1+ and two Nb+3.25+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Rb1+ and two Nb+3.25+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Nb+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Nb+3.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the fourteenth O2- site, O2- is bonded in a square co-planar geometry to four Nb+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Rb1+ and two Nb+3.25+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the seventeenth O2- site, O2- is bonded in a square co-planar geometry to four Nb+3.25+ atoms. In the eighteenth O2- site, O2- is bonded in a square co-planar geometry to four Nb+3.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Nb+3.25+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two Nb+3.25+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Nb+3.25+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Nb+3.25+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Nb+3.25+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the twenty-ninth O2- site, O2- is bonded in a square co-planar geometry to four Nb+3.25+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Nb+3.25+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Nb+3.25+ atoms. In the thirty-third O2- site, O2- is bonded in a square co-planar geometry to four Nb+3.25+ atoms. In the thirty-fourth O2- site, O2- is bonded in a square co-planar geometry to four Nb+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3InO3 by Materials Project

Rb3InO3 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 five O2- atoms to form distorted RbO5 trigonal bipyramids that share corners with four equivalent InO4 tetrahedra, corners with two equivalent RbO5 trigonal bipyramids, an edgeedge with one InO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Rb–O bond distances ranging from 2.80–3.17 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 2.82–3.23 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.71–3.43 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with four equivalent RbO5 trigonal bipyramids, an edgeedge with one InO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of In–O bond distances ranging from 2.08–2.16 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 In3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Rb1+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPH3O4F by Materials Project

RbPH3O4F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to two equivalent H1+, six O2-, and three equivalent F1- atoms. There are one shorter (3.09 Å) and one longer (3.17 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.97–3.32 Å. There are a spread of Rb–F bond distances ranging from 2.85–3.11 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.59 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 (1.03 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent Rb1+, one O2-, and one F1- atom. The H–O bond length is 1.35 Å. The H–F bond length is 1.04 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one P5+, and two H1+ atoms. F1- is bonded in a single-bond geometry to three equivalent Rb1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5(WO3)18 by Materials Project

Rb5(WO3)18 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share edges with twelve equivalent WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. All Rb–O bond lengths are 3.37 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are six shorter (3.21 Å) and six longer (3.55 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and a faceface with one RbO12 cuboctahedra. There are six shorter (3.33 Å) and six longer (3.40 Å) Rb–O bond lengths. There are three inequivalent W+5.72+ sites. In the first W+5.72+ site, W+5.72+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the second W+5.72+ site, W+5.72+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There is one shorter (1.94 Å) and five longer (1.95 Å) W–O bond length. In the third W+5.72+ site, W+5.72+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.72+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.72+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent W+5.72+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.72+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.72+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3NaV4H2O13 by Materials Project

Rb3NaV4H2O13 crystallizes in the orthorhombic Pnma 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 2.90–3.39 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 2.98–3.39 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.95 Å) and four longer (3.08 Å) Rb–O bond lengths. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.76 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.66–1.85 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Na1+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, one Na1+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Na1+, and one V5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Na1+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCuSb2H2Se4O by Materials Project

RbCuSb2H2Se4O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to two equivalent H1+, five Se2-, and three equivalent O2- atoms. Both Rb–H bond lengths are 3.13 Å. There are a spread of Rb–Se bond distances ranging from 3.44–3.56 Å. There are one shorter (3.00 Å) and two longer (3.24 Å) Rb–O bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent SbSe5 square pyramids, corners with two equivalent CuSe4 tetrahedra, and edges with four equivalent SbSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.48–2.58 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent SbSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, an edgeedge with one SbSe6 octahedra, and edges with four equivalent SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 18°. There are a spread of Sb–Se bond distances ranging from 2.63–2.97 Å. In the second Sb3+ site, Sb3+ is bonded to six Se2- atoms to form distorted SbSe6 octahedra that share corners with two equivalent SbSe6 octahedra, corners with two equivalent SbSe5 square pyramids, edges with two equivalent SbSe6 octahedra, an edgeedge with one SbSe5 square pyramid, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sb–Se bond distances ranging from 2.62–3.34 Å. H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Cu1+, and two equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one Rb1+, one Cu1+, and four Sb3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Rb1+ and three equivalent Sb3+ atoms to form distorted edge-sharing SeRb2Sb3 square pyramids. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cu1+ and two equivalent Sb3+ atoms. O2- is bonded in a water-like geometry to three equivalent Rb1+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3SbO3 by Materials Project

Rb3SbO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Rb–O bond lengths are 2.85 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.93 Å) and three longer (3.10 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.92 Å) and three longer (3.14 Å) Rb–O bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Sb–O bond lengths are 1.97 Å. O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8SnO6 by Materials Project

Rb8SnO6 crystallizes in the hexagonal P6_3cm 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 two equivalent SnO4 tetrahedra, corners with ten RbO4 tetrahedra, and edges with five RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.81–3.17 Å. In the second Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 tetrahedra that share corners with fourteen RbO4 tetrahedra, an edgeedge with one SnO4 tetrahedra, and edges with three equivalent RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.85–2.99 Å. In the third Rb1+ site, Rb1+ is bonded to four O2- atoms to form RbO4 tetrahedra that share corners with three equivalent SnO4 tetrahedra, corners with nine RbO4 tetrahedra, and edges with three equivalent RbO4 tetrahedra. There are three shorter (2.92 Å) and one longer (2.95 Å) Rb–O bond lengths. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with twelve RbO4 tetrahedra and edges with three equivalent RbO4 tetrahedra. There are three shorter (2.01 Å) and one longer (2.04 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Rb1+ and one Sn4+ atom to form distorted ORb4Sn trigonal bipyramids that share corners with two equivalent ORb7 pentagonal bipyramids, corners with six equivalent ORb4Sn trigonal bipyramids, and edges with two equivalent ORb7 pentagonal bipyramids. In the second O2- site, O2- is bonded to seven Rb1+ atoms to form distorted ORb7 pentagonal bipyramids that share corners with three equivalent ORb4Sn trigonal bipyramids, edges with three equivalent ORb7 pentagonal bipyramids, and edges with three equivalent ORb4Sn trigonal bipyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6Ti2O7 by Materials Project

Rb6Ti2O7 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 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.22 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 2.92–3.16 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 2.85–3.16 Å. Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.82–1.90 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6Co2O7 by Materials Project

Rb6Co2O7 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 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.16 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 2.93–3.47 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 2.79–3.04 Å. Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.80–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Co4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Co4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Co4+ atom.

36 MATERIALS SCIENCE↗