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Materials Data on RbNa5(WN3)2 by Materials Project

RbNa5(WN3)2 crystallizes in the monoclinic P2_1/c 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 N3- atoms. There are two shorter (2.93 Å) and one longer (3.17 Å) Rb–N bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Rb–N bond distances ranging from 3.00–3.23 Å. There are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.43–2.80 Å. In the second Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four WN4 tetrahedra and an edgeedge with one NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.40–2.52 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.51–2.92 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.42–2.85 Å. In the fifth Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four WN4 tetrahedra and an edgeedge with one NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.44–2.49 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.44–2.69 Å. In the seventh Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.39–2.83 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.51–2.77 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.51–3.08 Å. In the tenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.52–2.82 Å. There are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two WN4 tetrahedra and corners with four NaN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.94 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two NaN4 tetrahedra and corners with two WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.83–1.94 Å. In the third W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two NaN4 tetrahedra and corners with two WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.83–1.96 Å. In the fourth W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.94 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, four Na1+, and one W6+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the third N3- site, N3- is bonded to four Na1+ and two W6+ atoms to form NNa4W2 octahedra that share corners with two equivalent NNa4W2 octahedra and an edgeedge with one NRbNa3W2 octahedra. The corner-sharing octahedral tilt angles are 45°. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, four Na1+, and one W6+ atom. In the fifth N3- site, N3- is bonded in a 5-coordinate geometry to one Rb1+, three Na1+, and one W6+ atom. In the sixth N3- site, N3- is bonded to one Rb1+, three Na1+, and two W6+ atoms to form distorted edge-sharing NRbNa3W2 octahedra. In the seventh N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, four Na1+, and one W6+ atom. In the eighth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the ninth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one W6+ atom. In the tenth N3- site, N3- is bonded to four Na1+ and two W6+ atoms to form distorted NNa4W2 octahedra that share corners with two equivalent NNa4W2 octahedra and an edgeedge with one NRbNa3W2 octahedra. The corner-sharing octahedral tilt angles are 45°. In the eleventh N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, four Na1+, and one W6+ atom. In the twelfth N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, three Na1+, and two W6+ atoms.

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Materials Data on Rb2PtC4(BrN2)2 by Materials Project

Rb2PtC4(N2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to six N3- and two equivalent Br1- atoms. There are a spread of Rb–N bond distances ranging from 3.07–3.46 Å. Both Rb–Br bond lengths are 3.74 Å. Pt2- is bonded in an octahedral geometry to four C+3.50+ and two equivalent Br1- atoms. All Pt–C bond lengths are 2.02 Å. Both Pt–Br bond lengths are 2.53 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C+3.50+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C+3.50+ atom. Br1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Pt2- atom.

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Materials Data on Rb2Cu(BrCl)2 by Materials Project

Rb2CuCl2Br2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to five equivalent Br1- and four equivalent Cl1- atoms. There are a spread of Rb–Br bond distances ranging from 3.52–3.68 Å. All Rb–Cl bond lengths are 3.41 Å. Cu2+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form corner-sharing CuBr2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–Br bond lengths are 2.56 Å. There are two shorter (2.26 Å) and two longer (2.91 Å) Cu–Cl bond lengths. Br1- is bonded in a 6-coordinate geometry to five equivalent Rb1+ and one Cu2+ atom. Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms.

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Materials Data on RbC2I3N2 by Materials Project

RbC2N2I3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Rb1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent N3- and two equivalent I1- atoms. There are two shorter (3.05 Å) and two longer (3.19 Å) Rb–N bond lengths. Both Rb–I bond lengths are 3.98 Å. C4+ is bonded in a distorted linear geometry to one N3- and one I1- atom. The C–N bond length is 1.17 Å. The C–I bond length is 2.07 Å. N3- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one C4+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one C4+ and one I1- atom. The I–I bond length is 3.21 Å. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent I1- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2CeCu3Te5 by Materials Project

Rb2CeCu3Te5 crystallizes in the monoclinic C2/m 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 eight Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.62–3.95 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.61–4.02 Å. Ce3+ is bonded to seven Te2- atoms to form distorted CeTe7 pentagonal bipyramids that share corners with two equivalent CeTe7 pentagonal bipyramids, corners with eight CuTe4 tetrahedra, edges with two equivalent CeTe7 pentagonal bipyramids, and faces with four equivalent CuTe4 tetrahedra. There are a spread of Ce–Te bond distances ranging from 3.11–3.33 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent CeTe7 pentagonal bipyramids, corners with four CuTe4 tetrahedra, edges with four CuTe4 tetrahedra, and faces with two equivalent CeTe7 pentagonal bipyramids. There are a spread of Cu–Te bond distances ranging from 2.60–2.81 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CeTe7 pentagonal bipyramids, corners with four equivalent CuTe4 tetrahedra, and edges with four CuTe4 tetrahedra. All Cu–Te bond lengths are 2.73 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Rb1+ and one Ce3+ atom. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to two Rb1+, three equivalent Ce3+, and four equivalent Cu+1.67+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to three Rb1+, one Ce3+, and four Cu+1.67+ atoms. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to three Rb1+, one Ce3+, and four Cu+1.67+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on RbPbF3 by Materials Project

RbPbF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two RbPbF3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Rb–F bond distances ranging from 2.78–3.01 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Rb–F bond distances ranging from 2.77–3.03 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five F1- atoms to form distorted corner-sharing PbF5 square pyramids. There are a spread of Pb–F bond distances ranging from 2.20–2.54 Å. In the second Pb2+ site, Pb2+ is bonded to five F1- atoms to form corner-sharing PbF5 square pyramids. There are a spread of Pb–F bond distances ranging from 2.19–2.54 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and one Pb2+ atom. In the second F1- site, F1- is bonded in a see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one Pb2+ atom. In the fifth F1- site, F1- is bonded in a see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on RbU2H5C4O15 by Materials Project

RbU2C4H5O15 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 2.90 Å. There are a spread of Rb–O bond distances ranging from 2.94–3.28 Å. U4+ is bonded to seven O2- atoms to form distorted corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.49 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one U4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one U4+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2ZnCl4 by Materials Project

Rb2ZnCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.32–3.76 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.37–3.92 Å. Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.27–2.30 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Rb1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2ZnCl4 by Materials Project

Rb2ZnCl4 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 1-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.32–4.01 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.36–3.96 Å. Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.26–2.30 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Rb1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Rb1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3(Cu4Se3)2 by Materials Project

Rb3(Cu4Se3)2 crystallizes in the monoclinic C2/m 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 Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–3.74 Å. In the second Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.53 Å) and four longer (3.55 Å) Rb–Se bond lengths. There are four inequivalent Cu+1.12+ sites. In the first Cu+1.12+ site, Cu+1.12+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are one shorter (2.37 Å) and two longer (2.57 Å) Cu–Se bond lengths. In the second Cu+1.12+ site, Cu+1.12+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.47–2.71 Å. In the third Cu+1.12+ site, Cu+1.12+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Cu–Se bond lengths. In the fourth Cu+1.12+ site, Cu+1.12+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.38–2.68 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four Rb1+ and four Cu+1.12+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to four Rb1+ and four Cu+1.12+ atoms. In the third Se2- site, Se2- is bonded in a 9-coordinate geometry to three equivalent Rb1+ and six Cu+1.12+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on RbPO3 by Materials Project

RbPO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.01 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.31 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on RbFeF4 by Materials Project

RbFeF4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.79–3.12 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 2.97–3.39 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Fe–F bond distances ranging from 1.89–2.03 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2Hg(CN)4 by Materials Project

Rb2Hg(CN)4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six N3- atoms to form distorted edge-sharing RbN6 octahedra. There are two shorter (3.06 Å) and four longer (3.15 Å) Rb–N bond lengths. In the second Rb1+ site, Rb1+ is bonded to six equivalent N3- atoms to form distorted edge-sharing RbN6 octahedra. All Rb–N bond lengths are 3.09 Å. Hg2+ is bonded in a tetrahedral geometry to four C2+ atoms. There are three shorter (2.19 Å) and one longer (2.20 Å) Hg–C bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three Rb1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2Se5 by Materials Project

Rb2Se5 crystallizes in the orthorhombic P2_12_12_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 Se+0.40- atoms. There are a spread of Rb–Se bond distances ranging from 3.49–3.85 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+0.40- atoms. There are a spread of Rb–Se bond distances ranging from 3.60–3.97 Å. There are five inequivalent Se+0.40- sites. In the first Se+0.40- site, Se+0.40- is bonded in a 7-coordinate geometry to six Rb1+ and one Se+0.40- atom. The Se–Se bond length is 2.36 Å. In the second Se+0.40- site, Se+0.40- is bonded in a 5-coordinate geometry to three Rb1+ and two Se+0.40- atoms. The Se–Se bond length is 2.40 Å. In the third Se+0.40- site, Se+0.40- is bonded in a 3-coordinate geometry to one Rb1+ and two Se+0.40- atoms. The Se–Se bond length is 2.42 Å. In the fourth Se+0.40- site, Se+0.40- is bonded in a 6-coordinate geometry to four Rb1+ and two Se+0.40- atoms. The Se–Se bond length is 2.37 Å. In the fifth Se+0.40- site, Se+0.40- is bonded in a 6-coordinate geometry to five Rb1+ and one Se+0.40- atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2Cr2As2O9 by Materials Project

Rb2Cr2As2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.29 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.70–3.14 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four AsO4 tetrahedra and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.04 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.12 Å. 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 five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There is two shorter (1.69 Å) and two longer (1.77 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two Cr3+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Cr3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and three Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Cr3+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHO by Materials Project

RbOH crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to four equivalent H1+ and five equivalent O2- atoms. There are two shorter (2.88 Å) and two longer (3.05 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.86–3.06 Å. H1+ is bonded in a single-bond geometry to four equivalent Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a single-bond geometry to five equivalent Rb1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHO by Materials Project

RbOH crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to three equivalent H1+ and four equivalent O2- atoms. There are a spread of Rb–H bond distances ranging from 2.80–2.95 Å. There are a spread of Rb–O bond distances ranging from 2.86–3.05 Å. H1+ is bonded in a single-bond geometry to three equivalent Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCdH2I3O by Materials Project

RbCdH2OI3 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two RbCdH2OI3 sheets oriented in the (1, 0, 0) direction. Rb1+ is bonded in a 2-coordinate geometry to two equivalent O2- and one I1- atom. There are one shorter (2.94 Å) and one longer (2.99 Å) Rb–O bond lengths. The Rb–I bond length is 3.83 Å. Cd2+ is bonded to four I1- atoms to form corner-sharing CdI4 tetrahedra. There are a spread of Cd–I bond distances ranging from 2.79–2.90 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to two equivalent Rb1+ and two H1+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one Rb1+ and one Cd2+ atom. In the second I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Cd2+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Cd2+ atom.

36 MATERIALS SCIENCE↗