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DOE OSTI2020

Materials Data on RbMgO3 by Materials Project

RbMgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent MgO6 octahedra. All Rb–O bond lengths are 2.97 Å. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.10 Å. O is bonded in a distorted linear geometry to four equivalent Rb and two equivalent Mg atoms.

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Materials Data on Rb3Bi2I9 by Materials Project

Rb3Bi2I9 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 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.77–4.40 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.81–4.40 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.74–4.43 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 20–37°. There are a spread of Bi–I bond distances ranging from 2.98–3.31 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 20–37°. There are a spread of Bi–I bond distances ranging from 2.97–3.32 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent Rb1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the sixth I1- site, I1- is bonded in a distorted see-saw-like geometry to two Rb1+ and two Bi3+ atoms. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Rb1+ and one Bi3+ atom.

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Materials Data on Rb3FeO3 by Materials Project

Rb3FeO3 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 2.78–3.07 Å. In the second Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and edges with two equivalent RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.68–3.12 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 2.90–3.05 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with four equivalent RbO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Fe3+ atoms.

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Materials Data on Rb2O2 by Materials Project

Rb2O2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb is bonded in a 7-coordinate geometry to seven equivalent O atoms. There are six shorter (2.94 Å) and one longer (3.08 Å) Rb–O bond lengths. O is bonded to seven equivalent Rb atoms to form a mixture of distorted edge, face, and corner-sharing ORb7 pentagonal bipyramids.

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Materials Data on Rb2HPd(CN)4 by Materials Project

Rb2PdH(CN)4 crystallizes in the orthorhombic Pnna 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 N3- atoms. There are a spread of Rb–N bond distances ranging from 3.04–3.19 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to six N3- and one H1+ atom. There are a spread of Rb–N bond distances ranging from 3.10–3.27 Å. The Rb–H bond length is 3.19 Å. Pd2+ is bonded in a square co-planar geometry to four C+1.75+ atoms. All Pd–C bond lengths are 2.00 Å. There are two inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a distorted single-bond geometry to one Pd2+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.75+ site, C+1.75+ is bonded in a distorted single-bond geometry to one Pd2+ and one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C+1.75+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C+1.75+ atom. H1+ is bonded in a distorted single-bond geometry to one Rb1+ atom.

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Materials Data on K3Rb by Materials Project

RbK3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded in a body-centered cubic geometry to eight equivalent K atoms. All Rb–K bond lengths are 4.69 Å. There are two inequivalent K sites. In the first K site, K is bonded in a body-centered cubic geometry to four equivalent Rb and four equivalent K atoms. All K–K bond lengths are 4.69 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms.

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Materials Data on Rb3Yb7Se12 by Materials Project

Rb3Yb7Se12 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.51–3.97 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–4.17 Å. In the third Rb1+ site, Rb1+ is bonded to six Se2- atoms to form distorted RbSe6 octahedra that share edges with two equivalent RbSe6 octahedra and edges with four YbSe6 octahedra. There are a spread of Rb–Se bond distances ranging from 3.41–3.90 Å. There are seven inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.81–2.96 Å. In the second Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.80–3.47 Å. In the third Yb3+ site, Yb3+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.78–3.41 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.77–3.47 Å. In the fifth Yb3+ site, Yb3+ is bonded to six Se2- atoms to form edge-sharing YbSe6 octahedra. There are a spread of Yb–Se bond distances ranging from 2.82–3.06 Å. In the sixth Yb3+ site, Yb3+ is bonded to six Se2- atoms to form distorted YbSe6 octahedra that share edges with two equivalent RbSe6 octahedra and edges with two equivalent YbSe6 octahedra. There are a spread of Yb–Se bond distances ranging from 2.88–3.52 Å. In the seventh Yb3+ site, Yb3+ is bonded to six Se2- atoms to form distorted YbSe6 octahedra that share edges with two equivalent RbSe6 octahedra and edges with two equivalent YbSe6 octahedra. There are a spread of Yb–Se bond distances ranging from 2.86–3.44 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Rb1+ and three Yb3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Rb1+ and three Yb3+ atoms to form distorted SeRb2Yb3 square pyramids that share corners with two equivalent SeRb3Yb3 octahedra and edges with two equivalent SeRb2Yb3 square pyramids. The corner-sharing octahedral tilt angles are 72°. In the third Se2- site, Se2- is bonded to one Rb1+ and five Yb3+ atoms to form distorted SeRbYb5 square pyramids that share corners with two equivalent SeRb3Yb3 octahedra, an edgeedge with one SeRb3Yb3 octahedra, and edges with two equivalent SeRbYb5 square pyramids. The corner-sharing octahedral tilt angles are 11°. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to one Rb1+ and five Yb3+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three Yb3+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Yb3+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to three Rb1+ and three Yb3+ atoms. In the eighth Se2- site, Se2- is bonded to three Rb1+ and three Yb3+ atoms to form distorted SeRb3Yb3 octahedra that share corners with four SeRb2Yb3 square pyramids, edges with two equivalent SeRb3Yb3 octahedra, and an edgeedge with one SeRbYb5 square pyramid. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, two Yb3+, and two equivalent Se2- atoms. Both Se–Se bond lengths are 2.53 Å. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, four Yb3+, and two equivalent Se2- atoms. Both Se–Se bond lengths are 2.52 Å. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three Yb3+ and two equivalent Se2- atoms. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Yb3+ and two equivalent Se2- atoms.

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Materials Data on Rb5In(MoO4)4 by Materials Project

Rb5In(MoO4)4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.29 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.54 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to six O2- atoms. There are four shorter (2.97 Å) and two longer (3.03 Å) Rb–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.18–2.24 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Mo6+, and one In3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Mo6+, and one In3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one In3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom.

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Materials Data on Rb3LuCl6 by Materials Project

Rb3LuCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.51–3.85 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.28–3.64 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.67 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.57 Å) and four longer (2.60 Å) Lu–Cl bond lengths. In the second Lu3+ site, Lu3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Lu–Cl bond distances ranging from 2.59–2.61 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Lu3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Lu3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Lu3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Lu3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Lu3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Lu3+ atom.

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Materials Data on Cs2RbNa by Materials Project

Cs2RbNa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cs2RbNa ribbons oriented in the (0, 1, 0) direction. Cs is bonded in a linear geometry to one Rb and one Na atom. The Cs–Rb bond length is 4.89 Å. The Cs–Na bond length is 4.15 Å. Rb is bonded in a linear geometry to two equivalent Cs atoms. Na is bonded in a linear geometry to two equivalent Cs atoms.

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Materials Data on Rb3TmO3 by Materials Project

Rb3TmO3 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 2.67–3.19 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.85 Å) and two longer (3.21 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 (3.18 Å) Rb–O bond lengths. Tm3+ is bonded to four O2- atoms to form edge-sharing TmO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.10–2.17 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 Tm3+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Tm3+ atom.

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Materials Data on RbMg6BO7 by Materials Project

RbMg6BO7 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one RbMg6BO7 sheet oriented in the (0, 0, 1) direction. Rb is bonded in a 4-coordinate geometry to four equivalent O atoms. All Rb–O bond lengths are 2.68 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form a mixture of distorted edge and corner-sharing MgO5 square pyramids. There are one shorter (2.03 Å) and four longer (2.07 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to five O atoms to form a mixture of edge and corner-sharing MgO5 square pyramids. There are four shorter (2.02 Å) and one longer (2.11 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded in a T-shaped geometry to three O atoms. There are two shorter (2.02 Å) and one longer (2.23 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO5 square pyramids, corners with four equivalent MgO5 trigonal bipyramids, edges with two equivalent BO5 square pyramids, and edges with four equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.95–2.13 Å. B is bonded to five O atoms to form distorted BO5 square pyramids that share corners with four equivalent BO5 square pyramids and edges with four equivalent MgO5 trigonal bipyramids. There is one shorter (1.44 Å) and four longer (2.04 Å) B–O bond length. There are five inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form distorted OMg5 trigonal bipyramids that share corners with twelve OMg5 trigonal bipyramids and edges with four equivalent OMg4B square pyramids. In the second O site, O is bonded to five Mg atoms to form a mixture of edge and corner-sharing OMg5 square pyramids. In the third O site, O is bonded to four equivalent Mg and one B atom to form OMg4B square pyramids that share corners with four equivalent OMg4B square pyramids and edges with eight OMg5 trigonal bipyramids. In the fourth O site, O is bonded to two equivalent Rb, one Mg, and two equivalent B atoms to form distorted ORb2MgB2 trigonal bipyramids that share corners with six OMg5 trigonal bipyramids, edges with two equivalent OMg4B square pyramids, and edges with four equivalent ORb2MgB2 trigonal bipyramids. In the fifth O site, O is bonded to five Mg atoms to form a mixture of edge and corner-sharing OMg5 trigonal bipyramids.

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Materials Data on Rb3Ta2AsS11 by Materials Project

Rb3Ta2AsS11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S+1.64- atoms. There are a spread of Rb–S bond distances ranging from 3.28–4.06 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S+1.64- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.89 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to seven S+1.64- atoms. There are a spread of Rb–S bond distances ranging from 3.41–3.69 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.64- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.80 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.64- atoms. There are a spread of Ta–S bond distances ranging from 2.23–2.88 Å. As5+ is bonded in a trigonal non-coplanar geometry to three S+1.64- atoms. There are a spread of As–S bond distances ranging from 2.26–2.31 Å. There are eleven inequivalent S+1.64- sites. In the first S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.64- atom. The S–S bond length is 2.09 Å. In the second S+1.64- site, S+1.64- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the third S+1.64- site, S+1.64- is bonded in an L-shaped geometry to two Rb1+, one Ta5+, and one As5+ atom. In the fourth S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.64- atom. The S–S bond length is 2.07 Å. In the fifth S+1.64- site, S+1.64- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ta5+, and one As5+ atom. In the sixth S+1.64- site, S+1.64- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.64- atom. In the seventh S+1.64- site, S+1.64- is bonded in a 2-coordinate geometry to two Rb1+, two Ta5+, and one S+1.64- atom. In the eighth S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to three Rb1+, two Ta5+, and one S+1.64- atom. The S–S bond length is 2.09 Å. In the ninth S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.64- atom. In the tenth S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to four Rb1+ and one Ta5+ atom. In the eleventh S+1.64- site, S+1.64- is bonded in a distorted L-shaped geometry to three Rb1+, one Ta5+, and one As5+ atom.

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Materials Data on Rb3Re by Materials Project

Rb3Re is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded in a distorted square co-planar geometry to four equivalent Re atoms. All Rb–Re bond lengths are 4.29 Å. Re is bonded to twelve equivalent Rb atoms to form a mixture of corner and face-sharing ReRb12 cuboctahedra.

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Materials Data on Rb3Cr by Materials Project

Rb3Cr crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two Rb3Cr ribbons oriented in the (0, 0, 1) direction. Rb is bonded in a 2-coordinate geometry to two equivalent Cr atoms. Both Rb–Cr bond lengths are 4.24 Å. Cr is bonded in a 6-coordinate geometry to six equivalent Rb atoms.

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Materials Data on Rb3Pu by Materials Project

Rb3Pu crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb is bonded in a 2-coordinate geometry to four equivalent Pu atoms. There are two shorter (4.27 Å) and two longer (4.71 Å) Rb–Pu bond lengths. Pu is bonded to twelve equivalent Rb atoms to form a mixture of face and corner-sharing PuRb12 cuboctahedra.

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DOE OSTI2020

Materials Data on RbTaGeO5 by Materials Project

RbTaGeO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.53 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.54 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.54 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra and corners with three GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra and corners with three GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Ta–O bond distances ranging from 1.91–2.12 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two TaO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ge–O bond distances ranging from 1.73–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two TaO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Ge–O bond distances ranging from 1.72–1.80 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two TaO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Ge–O bond distances ranging from 1.73–1.79 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Ta5+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ta5+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ta5+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+ and two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Ge4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ta5+, and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ta5+, and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ta5+, and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRb2Au7 by Materials Project

CsRb2Au7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to two equivalent Rb1+ and twelve Au+0.43- atoms. Both Cs–Rb bond lengths are 3.77 Å. There are a spread of Cs–Au bond distances ranging from 3.63–4.16 Å. There are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Au+0.43- atoms to form RbAu12 cuboctahedra that share corners with four equivalent RbAu12 cuboctahedra, faces with two equivalent RbAu12 cuboctahedra, and faces with eight equivalent AuCs2Rb4Au6 cuboctahedra. There are a spread of Rb–Au bond distances ranging from 3.53–3.75 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to two equivalent Cs1+ and twelve Au+0.43- atoms. There are a spread of Rb–Au bond distances ranging from 3.61–4.15 Å. There are four inequivalent Au+0.43- sites. In the first Au+0.43- site, Au+0.43- is bonded in a 10-coordinate geometry to two equivalent Cs1+, three Rb1+, and five Au+0.43- atoms. There are a spread of Au–Au bond distances ranging from 2.71–2.95 Å. In the second Au+0.43- site, Au+0.43- is bonded in a 10-coordinate geometry to one Cs1+, four Rb1+, and five Au+0.43- atoms. There are a spread of Au–Au bond distances ranging from 2.69–2.88 Å. In the third Au+0.43- site, Au+0.43- is bonded to two equivalent Cs1+, four Rb1+, and six Au+0.43- atoms to form AuCs2Rb4Au6 cuboctahedra that share corners with ten equivalent AuCs2Rb4Au6 cuboctahedra, edges with two equivalent AuCs2Rb4Au6 cuboctahedra, faces with two equivalent AuCs2Rb4Au6 cuboctahedra, and faces with four equivalent RbAu12 cuboctahedra. There are one shorter (2.85 Å) and one longer (2.87 Å) Au–Au bond lengths. In the fourth Au+0.43- site, Au+0.43- is bonded in a body-centered cubic geometry to two equivalent Cs1+, two equivalent Rb1+, and four Au+0.43- atoms.

36 MATERIALS SCIENCE↗