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Materials Data on RbScAsO4F by Materials Project

RbScAsO4F crystallizes in the orthorhombic Pna2_1 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 seven O2- and two F1- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.33 Å. There are one shorter (2.95 Å) and one longer (3.35 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.31 Å. There are one shorter (2.93 Å) and one longer (3.24 Å) Rb–F bond lengths. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to four O2- and two F1- atoms to form ScO4F2 octahedra that share corners with two equivalent ScO4F2 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sc–O bond distances ranging from 2.03–2.14 Å. There are one shorter (2.12 Å) and one longer (2.15 Å) Sc–F bond lengths. In the second Sc3+ site, Sc3+ is bonded to four O2- and two F1- atoms to form ScO4F2 octahedra that share corners with two equivalent ScO4F2 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. There are one shorter (2.07 Å) and one longer (2.10 Å) Sc–F bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four ScO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four ScO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sc3+, and one As5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sc3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sc3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sc3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sc3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sc3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sc3+, and one As5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two Sc3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two Sc3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on RbNa2Si17 by Materials Project

RbNa2Si17 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to twenty-eight Si atoms. There are twelve shorter (3.96 Å) and sixteen longer (4.04 Å) Rb–Si bond lengths. Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.21–3.39 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to one Rb, three equivalent Na, and four Si atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Si atoms. In the third Si site, Si is bonded in a 4-coordinate geometry to two equivalent Rb, two equivalent Na, and four Si atoms. There are two shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2B4O7 by Materials Project

Rb2B4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.57 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 2.82–3.40 Å. In the third 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 2.82–2.91 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.10 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. 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 two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three Rb1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to three Rb1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to three Rb1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Rb1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two B3+ atoms.

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Materials Data on Rb4GeO4 by Materials Project

Rb4GeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.09 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 2.83–3.45 Å. In the third Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra and an edgeedge with one RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.76–2.84 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.33 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent RbO4 tetrahedra. There is two shorter (1.80 Å) and two longer (1.81 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbHg(NO2)3 by Materials Project

Rb(NO2)3Hg crystallizes in the cubic Pm-3 space group. The structure is three-dimensional and consists of one mercury molecule and one Rb(NO2)3 framework. In the Rb(NO2)3 framework, Rb1+ is bonded to twelve equivalent O2- atoms to form edge-sharing RbO12 cuboctahedra. All Rb–O bond lengths are 3.55 Å. N3+ is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.24 Å. O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbIn4 by Materials Project

RbIn4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to sixteen In atoms. There are eight shorter (3.88 Å) and eight longer (4.09 Å) Rb–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to four equivalent Rb and five In atoms. There are one shorter (2.95 Å) and four longer (3.07 Å) In–In bond lengths. In the second In site, In is bonded in a 12-coordinate geometry to four equivalent Rb and four equivalent In atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2In2Sb3 by Materials Project

Rb2In2Sb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six Sb+2.67- atoms to form distorted RbSb6 pentagonal pyramids that share corners with eight InSb4 tetrahedra, edges with three RbSb6 pentagonal pyramids, and edges with four InSb4 tetrahedra. There are a spread of Rb–Sb bond distances ranging from 3.68–3.95 Å. In the second Rb1+ site, Rb1+ is bonded to six Sb+2.67- atoms to form distorted RbSb6 pentagonal pyramids that share corners with eight InSb4 tetrahedra, edges with three RbSb6 pentagonal pyramids, and edges with four InSb4 tetrahedra. There are a spread of Rb–Sb bond distances ranging from 3.65–4.14 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of Rb–Sb bond distances ranging from 3.81–3.95 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to four Sb+2.67- atoms. There are a spread of Rb–Sb bond distances ranging from 3.58–4.11 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four RbSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two RbSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.87–3.02 Å. In the second In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four RbSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two equivalent RbSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are three shorter (2.91 Å) and one longer (2.92 Å) In–Sb bond lengths. In the third In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four RbSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two RbSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.87–2.95 Å. In the fourth In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four RbSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two equivalent RbSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.93–2.98 Å. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to three Rb1+ and three In3+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded to four Rb1+ and three In3+ atoms to form edge-sharing SbRb4In3 pentagonal bipyramids. In the third Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to three Rb1+ and three In3+ atoms. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Rb1+, two In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.89 Å. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to three Rb1+ and three In3+ atoms. In the sixth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Rb1+, two In3+, and one Sb+2.67- atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb4PbO3 by Materials Project

Rb4PbO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.04 Å. In the second Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 tetrahedra that share corners with three equivalent RbO5 square pyramids, corners with two equivalent RbO4 tetrahedra, and edges with two equivalent RbO5 square pyramids. There are a spread of Rb–O bond distances ranging from 2.82–2.99 Å. In the third Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 square pyramids that share corners with three equivalent RbO4 tetrahedra, edges with two equivalent RbO5 square pyramids, and edges with two equivalent RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.90–3.09 Å. In the fourth Rb1+ site, Rb1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–2.86 Å. Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Rb1+ and one Pb2+ atom to form a mixture of distorted corner and edge-sharing ORb5Pb octahedra. The corner-sharing octahedra tilt angles range from 18–72°. In the second O2- site, O2- is bonded to five Rb1+ and one Pb2+ atom to form a mixture of distorted corner and edge-sharing ORb5Pb octahedra. The corner-sharing octahedra tilt angles range from 13–72°. In the third O2- site, O2- is bonded to five Rb1+ and one Pb2+ atom to form a mixture of distorted corner and edge-sharing ORb5Pb octahedra. The corner-sharing octahedra tilt angles range from 13–71°.

36 MATERIALS SCIENCE↗
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Materials Data on RbCd(NO2)3 by Materials Project

Rb(NO2)3Cd crystallizes in the cubic Pm-3 space group. The structure is three-dimensional and consists of one cadmium compounds molecule and one Rb(NO2)3 framework. In the Rb(NO2)3 framework, Rb1+ is bonded to twelve equivalent O2- atoms to form edge-sharing RbO12 cuboctahedra. All Rb–O bond lengths are 3.48 Å. N3+ is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.25 Å. O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb6Si10O23 by Materials Project

Rb6Si10O23 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four 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 3.00–3.24 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 3.06–3.32 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.11 Å) and four longer (3.32 Å) Rb–O bond lengths. In the fourth 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 3.09–3.13 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb4In2S5 by Materials Project

Rb4In2S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.22–3.81 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.31–3.86 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.93 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.42–2.56 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.43–2.53 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six Rb1+ and one In3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and two equivalent In3+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to five Rb1+ and two In3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent In3+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3IO by Materials Project

Rb3OI is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a linear geometry to two O2- and four I1- atoms. There are one shorter (2.80 Å) and one longer (2.83 Å) Rb–O bond lengths. There are a spread of Rb–I bond distances ranging from 4.03–4.13 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four I1- atoms. Both Rb–O bond lengths are 2.74 Å. There are two shorter (4.03 Å) and two longer (4.14 Å) Rb–I bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Rb1+ atoms to form ORb6 octahedra that share corners with three equivalent IRb12 cuboctahedra, corners with three equivalent ORb6 octahedra, faces with seven IRb12 cuboctahedra, and a faceface with one ORb6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded to six equivalent Rb1+ atoms to form ORb6 octahedra that share corners with six equivalent ORb6 octahedra and faces with eight IRb12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to twelve Rb1+ atoms to form IRb12 cuboctahedra that share corners with nine IRb12 cuboctahedra, corners with three equivalent ORb6 octahedra, faces with seven IRb12 cuboctahedra, and faces with seven ORb6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the second I1- site, I1- is bonded to twelve Rb1+ atoms to form IRb12 cuboctahedra that share corners with twelve IRb12 cuboctahedra, faces with six equivalent IRb12 cuboctahedra, and faces with eight ORb6 octahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Rb4Br2O by Materials Project

Rb4OBr2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to one O2- and five equivalent Br1- atoms. The Rb–O bond length is 2.72 Å. There are one shorter (3.54 Å) and four longer (3.92 Å) Rb–Br bond lengths. In the second Rb1+ site, Rb1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Rb–O bond lengths are 2.77 Å. All Rb–Br bond lengths are 3.74 Å. O2- is bonded to six Rb1+ atoms to form corner-sharing ORb6 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 9-coordinate geometry to nine Rb1+ atoms.

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DOE OSTI2020

Materials Data on Rb4(BS)9 by Materials Project

Rb4(BS)9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S+1.44- atoms. There are a spread of Rb–S bond distances ranging from 3.56–3.99 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S+1.44- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.76 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S+1.44- atoms. There are a spread of Rb–S bond distances ranging from 3.39–3.55 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S+1.44- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.81 Å. There are nine inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a trigonal planar geometry to three S+1.44- atoms. There are a spread of B–S bond distances ranging from 1.76–1.87 Å. In the second B1+ site, B1+ is bonded in a trigonal planar geometry to three S+1.44- atoms. There are a spread of B–S bond distances ranging from 1.77–1.86 Å. In the third B1+ site, B1+ is bonded in a trigonal planar geometry to three S+1.44- atoms. There are a spread of B–S bond distances ranging from 1.77–1.86 Å. In the fourth B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.86 Å. In the fifth B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.87 Å. In the sixth B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.86 Å. In the seventh B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.87 Å. In the eighth B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.87 Å. In the ninth B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.87 Å. There are nine inequivalent S+1.44- sites. In the first S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to two Rb1+ and two B1+ atoms. In the second S+1.44- site, S+1.44- is bonded in a distorted single-bond geometry to five Rb1+ and one B1+ atom. In the third S+1.44- site, S+1.44- is bonded in a distorted single-bond geometry to five Rb1+ and one B1+ atom. In the fourth S+1.44- site, S+1.44- is bonded in a distorted single-bond geometry to five Rb1+ and one B1+ atom. In the fifth S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to three Rb1+ and two B1+ atoms. In the sixth S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to two Rb1+ and two B1+ atoms. In the seventh S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to three Rb1+ and two B1+ atoms. In the eighth S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to three Rb1+ and two B1+ atoms. In the ninth S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to three Rb1+ and two B1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Au7 by Materials Project

Rb3Au7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. 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 AuRb6Au6 cuboctahedra. There are eight shorter (3.45 Å) and four longer (3.79 Å) Rb–Au bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to two equivalent Rb1+ and twelve Au+0.43- atoms. Both Rb–Rb bond lengths are 3.78 Å. There are a spread of Rb–Au bond distances ranging from 3.56–4.15 Å. There are three inequivalent Au+0.43- sites. In the first Au+0.43- site, Au+0.43- is bonded in a body-centered cubic geometry to four equivalent Rb1+ and four equivalent Au+0.43- atoms. All Au–Au bond lengths are 2.70 Å. In the second Au+0.43- site, Au+0.43- is bonded to six Rb1+ and six Au+0.43- atoms to form distorted AuRb6Au6 cuboctahedra that share corners with ten equivalent AuRb6Au6 cuboctahedra, edges with two equivalent AuRb6Au6 cuboctahedra, faces with two equivalent AuRb6Au6 cuboctahedra, and faces with four equivalent RbAu12 cuboctahedra. There are two shorter (2.77 Å) and four longer (2.86 Å) Au–Au bond lengths. In the third Au+0.43- site, Au+0.43- is bonded in a 10-coordinate geometry to five Rb1+ and five Au+0.43- atoms. There are one shorter (2.87 Å) and one longer (2.96 Å) Au–Au bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4P21I by Materials Project

Rb4P21I crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to seven P+0.14- and one I1- atom. There are a spread of Rb–P bond distances ranging from 3.39–3.88 Å. The Rb–I bond length is 3.94 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to six P+0.14- and two equivalent I1- atoms. There are a spread of Rb–P bond distances ranging from 3.61–3.91 Å. Both Rb–I bond lengths are 3.90 Å. There are eight inequivalent P+0.14- sites. In the first P+0.14- site, P+0.14- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three P+0.14- atoms. There are one shorter (2.15 Å) and two longer (2.24 Å) P–P bond lengths. In the second P+0.14- site, P+0.14- is bonded to one Rb1+ and three P+0.14- atoms to form PRbP3 tetrahedra that share a cornercorner with one IRb6 pentagonal pyramid, corners with two equivalent PRbP3 tetrahedra, and corners with six PRbP3 trigonal pyramids. There are one shorter (2.16 Å) and two longer (2.24 Å) P–P bond lengths. In the third P+0.14- site, P+0.14- is bonded to one Rb1+ and three P+0.14- atoms to form PRbP3 tetrahedra that share a cornercorner with one IRb6 pentagonal pyramid, corners with four PRbP3 tetrahedra, and corners with four PRbP3 trigonal pyramids. There are one shorter (2.15 Å) and two longer (2.26 Å) P–P bond lengths. In the fourth P+0.14- site, P+0.14- is bonded to one Rb1+ and three P+0.14- atoms to form PRbP3 tetrahedra that share corners with two equivalent IRb6 pentagonal pyramids, corners with three PRbP3 tetrahedra, corners with four PRb2P2 trigonal pyramids, and an edgeedge with one PRbP3 trigonal pyramid. There are one shorter (2.20 Å) and one longer (2.27 Å) P–P bond lengths. In the fifth P+0.14- site, P+0.14- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb1+ and two equivalent P+0.14- atoms. In the sixth P+0.14- site, P+0.14- is bonded to two equivalent Rb1+ and two P+0.14- atoms to form distorted PRb2P2 trigonal pyramids that share corners with two equivalent IRb6 pentagonal pyramids, corners with four equivalent PRbP3 tetrahedra, corners with ten PRb2P2 trigonal pyramids, and an edgeedge with one IRb6 pentagonal pyramid. In the seventh P+0.14- site, P+0.14- is bonded to one Rb1+ and three P+0.14- atoms to form PRbP3 trigonal pyramids that share a cornercorner with one IRb6 pentagonal pyramid, corners with four PRbP3 tetrahedra, and corners with four PRb2P2 trigonal pyramids. The P–P bond length is 2.24 Å. In the eighth P+0.14- site, P+0.14- is bonded to one Rb1+ and three P+0.14- atoms to form distorted PRbP3 trigonal pyramids that share corners with two equivalent IRb6 pentagonal pyramids, corners with three PRbP3 tetrahedra, corners with six PRb2P2 trigonal pyramids, and an edgeedge with one PRbP3 tetrahedra. The P–P bond length is 2.26 Å. I1- is bonded to six Rb1+ atoms to form distorted IRb6 pentagonal pyramids that share corners with twelve PRbP3 tetrahedra, corners with sixteen PRb2P2 trigonal pyramids, edges with two equivalent IRb6 pentagonal pyramids, and edges with two equivalent PRb2P2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6Fe2O5 by Materials Project

Rb6Fe2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted edge-sharing RbO4 trigonal pyramids. There are a spread of Rb–O bond distances ranging from 2.78–2.96 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 2.87–3.11 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (3.00 Å) and two longer (3.31 Å) Rb–O bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.29 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.95 Å) Fe–O bond length. In the second Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.95 Å) Fe–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Fe2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Rb1+ and two Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2PbO2 by Materials Project

Rb2PbO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a see-saw-like geometry to four O2- atoms. 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 3-coordinate geometry to three O2- atoms. There are two shorter (2.84 Å) and one longer (2.86 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded to five O2- atoms to form edge-sharing RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.84–3.09 Å. In the fourth Rb1+ site, Rb1+ is bonded to five O2- atoms to form edge-sharing RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.88–3.03 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.15–2.31 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.16–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Rb1+ and one Pb2+ atom to form distorted ORb5Pb octahedra that share corners with three equivalent ORb5Pb octahedra, a cornercorner with one ORb3Pb2 trigonal bipyramid, edges with seven ORb5Pb octahedra, and an edgeedge with one ORb3Pb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 13–18°. In the second O2- site, O2- is bonded to four Rb1+ and two equivalent Pb2+ atoms to form distorted ORb4Pb2 octahedra that share corners with three equivalent ORb3Pb2 trigonal bipyramids and edges with eight ORb5Pb octahedra. In the third O2- site, O2- is bonded to five Rb1+ and one Pb2+ atom to form distorted ORb5Pb octahedra that share corners with three equivalent ORb5Pb octahedra, edges with four ORb5Pb octahedra, and edges with three equivalent ORb3Pb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–18°. In the fourth O2- site, O2- is bonded to three Rb1+ and two equivalent Pb2+ atoms to form distorted ORb3Pb2 trigonal bipyramids that share corners with four ORb5Pb octahedra, edges with four ORb5Pb octahedra, and an edgeedge with one ORb3Pb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–78°.

36 MATERIALS SCIENCE↗