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DOE OSTI2020

Materials Data on Rb3LuO3 by Materials Project

Rb3LuO3 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 LuO4 tetrahedra and an edgeedge with one RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.86–3.09 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 2.87–3.44 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 2.72–3.19 Å. Lu3+ is bonded to four O2- atoms to form LuO4 tetrahedra that share corners with five equivalent RbO4 tetrahedra and an edgeedge with one LuO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.05–2.15 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 Lu3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Lu3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Lu3+ atom.

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Materials Data on Rb3DyO3 by Materials Project

Rb3DyO3 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 DyO4 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 2.83–3.52 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 2.70–3.23 Å. Dy3+ is bonded to four O2- atoms to form DyO4 tetrahedra that share corners with five equivalent RbO4 tetrahedra and an edgeedge with one DyO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.11–2.23 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 Dy3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Dy3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one Dy3+ atom.

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Materials Data on Rb3HoO3 by Materials Project

Rb3HoO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 tetrahedra that share corners with five equivalent HoO4 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 3-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.50 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 2.71–3.22 Å. Ho3+ is bonded to four O2- atoms to form HoO4 tetrahedra that share corners with five equivalent RbO4 tetrahedra and an edgeedge with one HoO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.11–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Ho3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Ho3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one Ho3+ atom.

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Materials Data on RbTaO3 by Materials Project

RbTaO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.39 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 2.90–3.37 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 2.82–3.21 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.81–2.39 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.82–2.47 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to three Rb1+ and two Ta5+ atoms.

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Materials Data on Rb2O2 by Materials Project

Rb2O2 is alpha boron-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb is bonded in a 6-coordinate geometry to six equivalent O atoms. There are four shorter (2.85 Å) and two longer (2.94 Å) Rb–O bond lengths. O is bonded in a 7-coordinate geometry to six equivalent Rb and one O atom. The O–O bond length is 1.53 Å.

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Materials Data on RbAl(SO10)2 by Materials Project

RbO6AlO6(SO4)2 is Cyanogen Chloride-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight sulfuric acid molecules, four AlO6 clusters, and four RbO6 clusters. In each AlO6 cluster, Al is bonded in a distorted octahedral geometry to six equivalent O atoms. All Al–O bond lengths are 1.87 Å. O is bonded in a single-bond geometry to one Al atom. In each RbO6 cluster, Rb is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. All Rb–O bond lengths are 3.11 Å. O is bonded in a distorted single-bond geometry to one Rb atom.

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Materials Data on Rb3Cu5O4 by Materials Project

Rb3Cu5O4 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 edge-sharing RbO4 trigonal pyramids. There are a spread of Rb–O bond distances ranging from 2.84–2.96 Å. In the second Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted edge-sharing RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.79–2.99 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.28 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.87 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.86 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.86 Å) Cu–O bond length. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.87 Å) Cu–O bond length. In the fifth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Rb1+ and three Cu1+ atoms. In the third O2- site, O2- is bonded to two Rb1+ and three Cu1+ atoms to form distorted corner-sharing ORb2Cu3 square pyramids. The corner-sharing octahedra tilt angles range from 19–72°. In the fourth O2- site, O2- is bonded to four Rb1+ and two Cu1+ atoms to form distorted ORb4Cu2 octahedra that share corners with two equivalent ORb2Cu3 square pyramids and an edgeedge with one ORb4Cu2 octahedra.

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Materials Data on Rb2TeO3 by Materials Project

Rb2TeO3 is Krennerite-derived structured and 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 face-sharing RbO6 octahedra. There are two shorter (2.84 Å) and four longer (2.86 Å) Rb–O bond lengths. 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 3.05–3.45 Å. In the third Rb1+ site, Rb1+ is bonded to six O2- atoms to form face-sharing RbO6 octahedra. There are two shorter (2.90 Å) and four longer (3.09 Å) Rb–O bond lengths. Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Te–O bond lengths are 1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Te4+ atom.

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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 four O2- atoms to form distorted RbO4 trigonal pyramids that share corners with five equivalent InO4 tetrahedra and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Rb–O bond distances ranging from 2.84–3.06 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 2.90–3.28 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 2.74–3.20 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with five equivalent RbO4 trigonal pyramids and an edgeedge with one InO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.07–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one In3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one In3+ atom.

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Materials Data on Rb3GePSe7 by Materials Project

Rb3GePSe7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–4.14 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.71- atoms. There are a spread of Rb–Se bond distances ranging from 3.54–3.94 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Rb–Se bond distances ranging from 3.53–3.96 Å. Ge4+ is bonded to four Se+1.71- atoms to form edge-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.30–2.45 Å. P5+ is bonded in a tetrahedral geometry to four Se+1.71- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.33 Å. There are seven inequivalent Se+1.71- sites. In the first Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the second Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to three Rb1+ and one P5+ atom. In the third Se+1.71- site, Se+1.71- is bonded in a distorted single-bond geometry to three Rb1+ and one Ge4+ atom. In the fourth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent Ge4+ atoms. In the fifth Se+1.71- site, Se+1.71- is bonded in a 6-coordinate geometry to five Rb1+ and one Ge4+ atom. In the sixth Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the seventh Se+1.71- site, Se+1.71- is bonded in a 5-coordinate geometry to four Rb1+ and one P5+ atom.

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Materials Data on Cs3Rb by Materials Project

Cs3Rb is beta-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs is bonded to eight equivalent Cs and four equivalent Rb atoms to form CsCs8Rb4 cuboctahedra that share corners with four equivalent RbCs12 cuboctahedra, corners with fourteen equivalent CsCs8Rb4 cuboctahedra, edges with six equivalent RbCs12 cuboctahedra, edges with twelve equivalent CsCs8Rb4 cuboctahedra, faces with four equivalent RbCs12 cuboctahedra, and faces with sixteen equivalent CsCs8Rb4 cuboctahedra. There are a spread of Cs–Cs bond distances ranging from 5.34–5.41 Å. There are two shorter (5.34 Å) and two longer (5.37 Å) Cs–Rb bond lengths. Rb is bonded to twelve equivalent Cs atoms to form RbCs12 cuboctahedra that share corners with six equivalent RbCs12 cuboctahedra, corners with twelve equivalent CsCs8Rb4 cuboctahedra, edges with eighteen equivalent CsCs8Rb4 cuboctahedra, faces with eight equivalent RbCs12 cuboctahedra, and faces with twelve equivalent CsCs8Rb4 cuboctahedra.

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Materials Data on RbGe3 by Materials Project

RbGe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to twelve equivalent Ge atoms. There are six shorter (3.74 Å) and six longer (3.81 Å) Rb–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to four equivalent Rb and six equivalent Ge atoms. There are two shorter (2.65 Å) and four longer (2.91 Å) Ge–Ge bond lengths.

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Materials Data on Rb4H4C3O10 by Materials Project

Rb4C3H4O10 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 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.09 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (3.05 Å) and one longer (3.10 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.93–3.17 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.37 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one C4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to four Rb1+ and one C4+ atom.

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Materials Data on RbSn3 by Materials Project

RbSn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to twelve equivalent Sn atoms. There are six shorter (3.94 Å) and six longer (4.01 Å) Rb–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to four equivalent Rb and six equivalent Sn atoms. There are two shorter (3.07 Å) and four longer (3.27 Å) Sn–Sn bond lengths.

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Materials Data on RbTl3 by Materials Project

RbTl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to twelve equivalent Tl atoms. There are six shorter (3.93 Å) and six longer (4.19 Å) Rb–Tl bond lengths. Tl is bonded in a 2-coordinate geometry to four equivalent Rb and six equivalent Tl atoms. There are four shorter (3.33 Å) and two longer (3.39 Å) Tl–Tl bond lengths.

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Materials Data on Rb3Sb2Au3 by Materials Project

Rb3Au3Sb2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent Au1- atoms. All Rb–Au bond lengths are 4.14 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to six equivalent Au1- and one Sb atom. All Rb–Au bond lengths are 3.79 Å. The Rb–Sb bond length is 3.66 Å. Au1- is bonded in a distorted linear geometry to six Rb1+ and two equivalent Sb atoms. Both Au–Sb bond lengths are 2.69 Å. Sb is bonded in a 4-coordinate geometry to one Rb1+ and three equivalent Au1- atoms.

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Materials Data on Rb3Si by Materials Project

Rb3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two Rb3Si ribbons oriented in the (0, 0, 1) direction. Rb is bonded in a distorted water-like geometry to two equivalent Si atoms. Both Rb–Si bond lengths are 3.79 Å. Si is bonded in a 6-coordinate geometry to six equivalent Rb atoms.

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Materials Data on Rb2Mg by Materials Project

Rb2Mg crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two Rb2Mg ribbons oriented in the (0, 0, 1) direction. Rb is bonded in a 3-coordinate geometry to three equivalent Mg atoms. There are one shorter (3.83 Å) and two longer (4.01 Å) Rb–Mg bond lengths. Mg is bonded in a 8-coordinate geometry to six equivalent Rb and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.18 Å.

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