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DOE OSTI2020

Materials Data on CsRb2Sb by Materials Project

Rb2CsSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Rb1+ and six equivalent Sb3- atoms. All Cs–Rb bond lengths are 3.92 Å. All Cs–Sb bond lengths are 4.53 Å. Rb1+ is bonded in a distorted body-centered cubic geometry to four equivalent Cs1+ and four equivalent Sb3- atoms. All Rb–Sb bond lengths are 3.92 Å. Sb3- is bonded in a body-centered cubic geometry to six equivalent Cs1+ and eight equivalent Rb1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on RbBaSiHO4 by Materials Project

RbBaSiHO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to two equivalent H1+ and nine O2- atoms. There are one shorter (2.77 Å) and one longer (2.78 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.77–3.57 Å. Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.66–2.92 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There is three shorter (1.64 Å) and one longer (1.74 Å) Si–O bond length. H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, two equivalent Ba2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two equivalent Ba2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+, one Ba2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Ba2+, one Si4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbSrSiHO4 by Materials Project

RbSrSiHO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to two equivalent H1+ and eight O2- atoms. There are one shorter (2.68 Å) and one longer (2.74 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.75–3.41 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.48–2.74 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of Si–O bond distances ranging from 1.64–1.73 Å. H1+ is bonded in a distorted single-bond geometry to two equivalent Rb1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.65 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, two equivalent Sr2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two equivalent Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Sr2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sr2+, one Si4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbCuO by Materials Project

RbCuO is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Cu1+ and four equivalent O2- atoms to form distorted RbCu6O4 tetrahedra that share corners with four equivalent CuRb6O4 tetrahedra, corners with six equivalent RbCu6O4 tetrahedra, edges with six equivalent CuRb6O4 tetrahedra, and faces with twelve equivalent RbCu6O4 tetrahedra. All Rb–Cu bond lengths are 3.06 Å. All Rb–O bond lengths are 2.65 Å. Cu1+ is bonded to six equivalent Rb1+ and four equivalent O2- atoms to form distorted CuRb6O4 tetrahedra that share corners with four equivalent RbCu6O4 tetrahedra, corners with six equivalent CuRb6O4 tetrahedra, edges with six equivalent RbCu6O4 tetrahedra, and faces with twelve equivalent CuRb6O4 tetrahedra. All Cu–O bond lengths are 2.65 Å. O2- is bonded in a body-centered cubic geometry to four equivalent Rb1+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on RbAgO by Materials Project

RbAgO is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Ag1+ and four equivalent O2- atoms to form distorted RbAg6O4 tetrahedra that share corners with four equivalent AgRb6O4 tetrahedra, corners with six equivalent RbAg6O4 tetrahedra, edges with six equivalent AgRb6O4 tetrahedra, and faces with twelve equivalent RbAg6O4 tetrahedra. All Rb–Ag bond lengths are 3.19 Å. All Rb–O bond lengths are 2.76 Å. Ag1+ is bonded to six equivalent Rb1+ and four equivalent O2- atoms to form distorted AgRb6O4 tetrahedra that share corners with four equivalent RbAg6O4 tetrahedra, corners with six equivalent AgRb6O4 tetrahedra, edges with six equivalent RbAg6O4 tetrahedra, and faces with twelve equivalent AgRb6O4 tetrahedra. All Ag–O bond lengths are 2.76 Å. O2- is bonded in a body-centered cubic geometry to four equivalent Rb1+ and four equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2Li3B(P2O7)2 by Materials Project

Rb2Li3B(P2O7)2 crystallizes in the orthorhombic Cmce 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 ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.24 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.36 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.54 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. All B–O bond lengths are 1.48 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two Li1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one B3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Li1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+, two equivalent Li1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Li1+, one B3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Li1+, and one P5+ atom.

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Materials Data on Rb8NO3 by Materials Project

Rb8NO3 is Fluorite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to one N2- and three equivalent O2- atoms to form a mixture of corner and edge-sharing RbNO3 tetrahedra. The Rb–N bond length is 3.04 Å. All Rb–O bond lengths are 2.99 Å. N2- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2Na(NO3)3 by Materials Project

Rb2Na(NO3)3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.34 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.41 Å. Na1+ is bonded to eight O2- atoms to form corner-sharing NaO8 hexagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.36–2.71 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Na1+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Na1+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, one Na1+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, two equivalent Na1+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Na1+, and one N5+ atom.

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Materials Data on Rb8N3O by Materials Project

Rb8N3O is Fluorite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to three equivalent N2- and one O2- atom to form a mixture of corner and edge-sharing RbN3O tetrahedra. All Rb–N bond lengths are 3.08 Å. The Rb–O bond length is 3.07 Å. N2- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2Ca2(SiO3)3 by Materials Project

Rb2Ca2(SiO3)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–2.87 Å. In the second 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 2.91–3.43 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with five SiO4 tetrahedra and edges with two equivalent CaO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.29–2.36 Å. In the second Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with five SiO4 tetrahedra and edges with two equivalent CaO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.22–2.39 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with two CaO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with four CaO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with four CaO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Ca2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, two Ca2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one Ca2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two Ca2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3B(SO4)3 by Materials Project

Rb3B(SO4)3 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two 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 2.94–3.45 Å. In the second Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with two equivalent BO4 tetrahedra, corners with four SO4 tetrahedra, edges with two equivalent RbO8 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.81–3.16 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids and corners with four SO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.52 Å) B–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid and a cornercorner with one BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.63 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, and edges with two equivalent RbO8 hexagonal bipyramids. There is two shorter (1.45 Å) and two longer (1.55 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent 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 bent 120 degrees geometry to one Rb1+, one B3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one B3+, 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.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2Ge(S2O7)3 by Materials Project

Rb2Ge(S2O7)3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two 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 3.07–3.19 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 2.92–3.32 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six SO4 tetrahedra. All Ge–O bond lengths are 1.91 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one GeO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.43–1.67 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one GeO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two S6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ge4+ and one S6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbBe2B3O7 by Materials Project

RbBe2B3O7 crystallizes in the orthorhombic Pmn2_1 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 2.84–3.28 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.48 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.69 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.67 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.40 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Rb1+, two equivalent Be2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Be2+, and one B3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two equivalent B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Rb1+, one Be2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Rb1+, two equivalent Be2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, two equivalent Be2+, and one B3+ atom.

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Materials Data on Rb8PO3 by Materials Project

Rb8PO3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to one P2- and three equivalent O2- atoms to form a mixture of distorted corner and edge-sharing RbPO3 tetrahedra. The Rb–P bond length is 3.28 Å. All Rb–O bond lengths are 3.08 Å. P2- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2Si(S2O7)3 by Materials Project

Rb2Si(S2O7)3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two 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 3.11–3.22 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 2.96–3.23 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six SO4 tetrahedra. All Si–O bond lengths are 1.79 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SiO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of S–O bond distances ranging from 1.43–1.67 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SiO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two S6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one S6+ atom.

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Materials Data on Rb2Cr(BrCl)2 by Materials Project

Rb2CrCl2Br2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to five equivalent Br1- and four equivalent Cl1- atoms. There are four shorter (3.61 Å) and one longer (3.63 Å) Rb–Br bond lengths. All Rb–Cl bond lengths are 3.45 Å. Cr2+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form corner-sharing CrBr2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cr–Br bond lengths are 2.63 Å. All Cr–Cl bond lengths are 2.54 Å. Br1- is bonded to five equivalent Rb1+ and one Cr2+ atom to form distorted BrRb5Cr octahedra that share corners with five equivalent BrRb5Cr octahedra, corners with twelve equivalent ClRb4Cr2 octahedra, edges with eight equivalent BrRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. Cl1- is bonded to four equivalent Rb1+ and two equivalent Cr2+ atoms to form distorted ClRb4Cr2 octahedra that share corners with two equivalent ClRb4Cr2 octahedra, corners with twelve equivalent BrRb5Cr octahedra, edges with two equivalent ClRb4Cr2 octahedra, faces with four equivalent BrRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3(Cr5Se8)4 by Materials Project

Rb3(Cr5Se8)4 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 ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–3.89 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–3.77 Å. There are ten inequivalent Cr+3.05+ sites. In the first Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.47–2.67 Å. In the second Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.46–2.66 Å. In the third Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.47–2.67 Å. In the fourth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.66 Å. In the fifth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–Se bond distances ranging from 2.52–2.55 Å. In the sixth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are five shorter (2.53 Å) and one longer (2.55 Å) Cr–Se bond lengths. In the seventh Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.48–2.66 Å. In the eighth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–Se bond distances ranging from 2.49–2.65 Å. In the ninth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.66 Å. In the tenth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.48–2.65 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+ and three Cr+3.05+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Rb1+ and three Cr+3.05+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two Rb1+ and three Cr+3.05+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+ and three Cr+3.05+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Cr+3.05+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Rb1+ and three Cr+3.05+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two Rb1+ and three Cr+3.05+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Cr+3.05+ atoms. In the ninth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+3.05+ atoms. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four Cr+3.05+ atoms. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four Cr+3.05+ atoms. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four Cr+3.05+ atoms. In the thirteenth Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the fourteenth Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the fifteenth Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the sixteenth Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3LuV2O8 by Materials Project

Rb3LuV2O8 crystallizes in the trigonal P-3m1 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 ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.37 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent LuO6 octahedra. There are six shorter (3.22 Å) and six longer (3.50 Å) Rb–O bond lengths. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Lu–O bond lengths are 2.23 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent LuO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.69 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Lu3+, and one V5+ atom.

36 MATERIALS SCIENCE↗