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Materials Data on Rb4Ti3S14 by Materials Project

Rb4Ti3S14 crystallizes in the monoclinic C2/c 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 S+1.14- atoms. There are a spread of Rb–S bond distances ranging from 3.31–3.80 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Rb–S bond distances ranging from 3.40–3.96 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven S+1.14- atoms to form distorted TiS7 pentagonal bipyramids that share an edgeedge with one TiS7 pentagonal bipyramid and a faceface with one TiS8 hexagonal bipyramid. There are a spread of Ti–S bond distances ranging from 2.29–2.68 Å. In the second Ti4+ site, Ti4+ is bonded to eight S+1.14- atoms to form distorted face-sharing TiS8 hexagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.44–2.61 Å. There are seven inequivalent S+1.14- sites. In the first S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent Ti4+ atoms. In the second S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two equivalent Rb1+, two Ti4+, and one S+1.14- atom. The S–S bond length is 2.08 Å. In the third S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to four Rb1+ and one Ti4+ atom. In the fourth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Rb1+, one Ti4+, and one S+1.14- atom. The S–S bond length is 2.08 Å. In the fifth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Rb1+ and two Ti4+ atoms. In the sixth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Rb1+, one Ti4+, and one S+1.14- atom. In the seventh S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two Rb1+, two Ti4+, and one S+1.14- atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb4Nb2Si8O23 by Materials Project

Rb4Nb2Si8O23 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.53 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 2.95–3.34 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five SiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.80–2.26 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Si–O bond distances ranging from 1.59–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Nb5+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two 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 Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Nb5+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent Rb1+, one Nb5+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Nb5+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3As11 by Materials Project

Rb3As11 crystallizes in the orthorhombic Pbcn 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 As+0.27- atoms. There are a spread of Rb–As bond distances ranging from 3.53–3.95 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven As+0.27- atoms. There are a spread of Rb–As bond distances ranging from 3.60–3.83 Å. There are six inequivalent As+0.27- sites. In the first As+0.27- site, As+0.27- is bonded to two Rb1+ and three As+0.27- atoms to form distorted AsRb2As3 square pyramids that share a cornercorner with one AsRb2As3 square pyramid, corners with five AsRbAs3 tetrahedra, corners with five AsRb2As3 trigonal bipyramids, and an edgeedge with one AsRb3As2 trigonal bipyramid. There are a spread of As–As bond distances ranging from 2.42–2.51 Å. In the second As+0.27- site, As+0.27- is bonded to one Rb1+ and three As+0.27- atoms to form distorted AsRbAs3 tetrahedra that share corners with two equivalent AsRb2As3 square pyramids, corners with two AsRbAs3 tetrahedra, and corners with four AsRb2As3 trigonal bipyramids. There are one shorter (2.43 Å) and one longer (2.51 Å) As–As bond lengths. In the third As+0.27- site, As+0.27- is bonded in a 5-coordinate geometry to three Rb1+ and two As+0.27- atoms. The As–As bond length is 2.42 Å. In the fourth As+0.27- site, As+0.27- is bonded to two equivalent Rb1+ and three As+0.27- atoms to form AsRb2As3 trigonal bipyramids that share corners with four equivalent AsRb2As3 square pyramids, corners with four AsRbAs3 tetrahedra, and corners with four AsRb2As3 trigonal bipyramids. There are one shorter (2.49 Å) and one longer (2.51 Å) As–As bond lengths. In the fifth As+0.27- site, As+0.27- is bonded to one Rb1+ and three As+0.27- atoms to form AsRbAs3 tetrahedra that share corners with three equivalent AsRb2As3 square pyramids, corners with two AsRbAs3 tetrahedra, and corners with three AsRb2As3 trigonal bipyramids. In the sixth As+0.27- site, As+0.27- is bonded to three Rb1+ and two equivalent As+0.27- atoms to form AsRb3As2 trigonal bipyramids that share corners with two equivalent AsRb2As3 square pyramids, corners with six AsRbAs3 tetrahedra, corners with four equivalent AsRb2As3 trigonal bipyramids, and edges with two equivalent AsRb2As3 square pyramids.

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Materials Data on Rb2NaAl3F12 by Materials Project

Rb2NaAl3F12 crystallizes in the monoclinic P2_1/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 F1- atoms. There are a spread of Rb–F bond distances ranging from 2.92–3.09 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.78–3.22 Å. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with six AlF6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Na–F bond distances ranging from 2.28–2.38 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent NaF6 octahedra and corners with four AlF6 octahedra. The corner-sharing octahedra tilt angles range from 35–65°. There are a spread of Al–F bond distances ranging from 1.77–1.87 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent NaF6 octahedra and corners with four AlF6 octahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of Al–F bond distances ranging from 1.78–1.87 Å. In the third Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent NaF6 octahedra and corners with four AlF6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Al–F bond distances ranging from 1.76–1.87 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two Al3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+, one Na1+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Al3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Na1+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+, one Na1+, and one Al3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two Al3+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Na1+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbCuC2 by Materials Project

RbCuC2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted body-centered cubic geometry to eight C1- atoms. All Rb–C bond lengths are 3.31 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted body-centered cubic geometry to eight C1- atoms. All Rb–C bond lengths are 3.31 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two C1- atoms. Both Cu–C bond lengths are 1.84 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two C1- atoms. Both Cu–C bond lengths are 1.84 Å. There are three inequivalent C1- sites. In the first C1- site, C1- is bonded in a distorted linear geometry to four Rb1+, one Cu1+, and one C1- atom. The C–C bond length is 1.25 Å. In the second C1- site, C1- is bonded in a distorted linear geometry to four Rb1+, one Cu1+, and one C1- atom. The C–C bond length is 1.25 Å. In the third C1- site, C1- is bonded in a distorted linear geometry to four Rb1+, one Cu1+, and one C1- atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2Mo9Se10 by Materials Project

Rb2Mo9Se10 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.65–4.02 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.61–3.89 Å. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.71 Å. In the second Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.60–2.72 Å. In the third Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo2+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo2+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Rb1+ and four Mo2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on RbIn3S5 by Materials Project

RbIn3S5 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2/m 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 S2- atoms. There are a spread of Rb–S bond distances ranging from 3.64–3.82 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.53–3.75 Å. There are five inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of In–S bond distances ranging from 2.63–2.66 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four shorter (2.65 Å) and two longer (2.69 Å) In–S bond lengths. In the third In3+ site, In3+ is bonded to six S2- atoms to form distorted InS6 octahedra that share a cornercorner with one InS6 octahedra, corners with two equivalent InS4 tetrahedra, and edges with six InS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of In–S bond distances ranging from 2.57–3.08 Å. In the fourth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four InS6 octahedra and corners with two equivalent InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–68°. There are a spread of In–S bond distances ranging from 2.48–2.53 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, corners with two equivalent InS4 tetrahedra, and edges with seven InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of In–S bond distances ranging from 2.56–2.88 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+ and four In3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three In3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three In3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three In3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three In3+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to four equivalent Rb1+ and two equivalent In3+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four In3+ atoms. In the eighth S2- site, S2- is bonded to six In3+ atoms to form edge-sharing SIn6 octahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2RuO4 by Materials Project

Rb2RuO4 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 1-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.52 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.51 Å. Ru6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ru–O bond distances ranging from 1.79–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Ru6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Ru6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Ru6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2BeH4(SO5)2 by Materials Project

Rb2BeH4(SO5)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 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.15 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 2.78–3.31 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two SO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.66 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Be2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Be2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Be2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb4CO4 by Materials Project

Rb4CO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.67 Å) and three longer (3.53 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.66–3.59 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. All C–O bond lengths are 1.45 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to six Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to six equivalent Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb4CO4 by Materials Project

Rb4CO4 crystallizes in the monoclinic C2 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 2.62–3.34 Å. In the second 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 2.69–3.06 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.43 Å) and two longer (1.46 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb4CO4 by Materials Project

Rb4CO4 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Rb4CO4 sheet 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 four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–2.93 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.66 Å) and two longer (2.72 Å) Rb–O bond lengths. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.42–1.47 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4CO4 by Materials Project

Rb4CO4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are one shorter (2.54 Å) and two longer (2.82 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.76 Å) and three longer (3.46 Å) Rb–O bond lengths. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.40 Å) and three longer (1.45 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Nb2P2S11 by Materials Project

Rb2Nb2P2S11 crystallizes in the monoclinic P2_1/m 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 S2- atoms. There are a spread of Rb–S bond distances ranging from 3.44–4.03 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.54–3.84 Å. Nb5+ is bonded to seven S2- atoms to form distorted NbS7 pentagonal bipyramids that share an edgeedge with one NbS7 pentagonal bipyramid, edges with two PS4 tetrahedra, and a faceface with one NbS7 pentagonal bipyramid. There are a spread of Nb–S bond distances ranging from 2.36–2.77 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent NbS7 pentagonal bipyramids. There are one shorter (1.99 Å) and three longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent NbS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.11 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to two equivalent Nb5+ and one S2- atom. The S–S bond length is 2.01 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+, one Nb5+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Nb5+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two equivalent Nb5+, and one S2- atom. In the seventh S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to one Rb1+, two equivalent Nb5+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two equivalent Nb5+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a distorted L-shaped geometry to one Rb1+, one Nb5+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2PdN2(ClO2)2 by Materials Project

Rb2PdN2(O2Cl)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 3.11–3.37 Å. There are two shorter (3.51 Å) and two longer (3.52 Å) Rb–Cl bond lengths. Pd2+ is bonded in a 6-coordinate geometry to two equivalent N3+ and four equivalent Cl1- atoms. Both Pd–N bond lengths are 2.05 Å. There are two shorter (2.36 Å) and two longer (3.22 Å) Pd–Cl bond lengths. N3+ is bonded in a distorted bent 120 degrees geometry to one Pd2+ and two equivalent O2- atoms. Both N–O bond lengths are 1.25 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one N3+ atom. Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSbS(O2F)2 by Materials Project

RbSbS(O2F)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to six O2- and five F1- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.53 Å. There are a spread of Rb–F bond distances ranging from 2.92–3.35 Å. Sb3+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Sb–O bond distances ranging from 2.20–2.70 Å. There is one shorter (1.97 Å) and one longer (1.99 Å) Sb–F bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Sb3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sb3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Sb3+, and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2SbAuS4 by Materials Project

Rb2AuSbS4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.93 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.45–4.05 Å. Au3+ is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.31 Å. Sb3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.33–2.41 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+, one Au3+, and one Sb3+ atom. In the second S2- site, S2- is bonded to five Rb1+ and one Sb3+ atom to form distorted SRb5Sb octahedra that share corners with four equivalent SRb5Sb octahedra, corners with two equivalent SRb4Sb trigonal bipyramids, edges with four equivalent SRb5Sb octahedra, and edges with three equivalent SRb4Sb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–21°. In the third S2- site, S2- is bonded to four Rb1+ and one Sb3+ atom to form distorted SRb4Sb trigonal bipyramids that share corners with two equivalent SRb5Sb octahedra, corners with two equivalent SRb4Sb trigonal bipyramids, edges with three equivalent SRb5Sb octahedra, and edges with two equivalent SRb4Sb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Na2IrO4 by Materials Project

Rb2Na2IrO4 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 2.88–3.10 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 2.80–3.01 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.49 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.35–2.46 Å. Ir4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.94 Å) and one longer (1.95 Å) Ir–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Rb1+, four Na1+, and one Ir4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Rb1+, two Na1+, and one Ir4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Rb1+, two Na1+, and one Ir4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Rb1+, two Na1+, and one Ir4+ atom.

36 MATERIALS SCIENCE↗