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DOE OSTI2020

Materials Data on RbBi3 by Materials Project

RbBi3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded in a 11-coordinate geometry to eleven Bi atoms. There are a spread of Rb–Bi bond distances ranging from 3.36–3.71 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 1-coordinate geometry to four equivalent Rb and one Bi atom. The Bi–Bi bond length is 3.16 Å. In the second Bi site, Bi is bonded in a trigonal planar geometry to three equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4LiH3(SO4)4 by Materials Project

Rb4LiH3(SO4)4 crystallizes in the tetragonal P4_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 O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.30 Å. In the second Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two SO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.90–3.29 Å. In the third 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 2.93–3.41 Å. In the fourth 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 2.89–3.32 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–1.96 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.34 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. There are four 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 LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.59 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids and a cornercorner with one LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.59 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ 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 distorted bent 120 degrees geometry to one Rb1+, one Li1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one H1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+, one H1+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Li1+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one H1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one H1+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Li1+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbDyBr3 by Materials Project

RbDyBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of Rb–Br bond distances ranging from 3.53–3.87 Å. Dy is bonded to six Br atoms to form corner-sharing DyBr6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. All Dy–Br bond lengths are 2.88 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 5-coordinate geometry to three equivalent Rb and two equivalent Dy atoms. In the second Br site, Br is bonded in a distorted square co-planar geometry to two equivalent Rb and two equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Al2S5 by Materials Project

Rb4Al2S5 crystallizes in the orthorhombic Pna2_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 3.31–3.66 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 3.30–3.80 Å. In the third 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 3.35–3.67 Å. In the fourth Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 pentagonal pyramids that share corners with two equivalent RbS6 pentagonal pyramids, corners with five AlS4 tetrahedra, and edges with two AlS4 tetrahedra. There are a spread of Rb–S bond distances ranging from 3.20–3.41 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent RbS6 pentagonal pyramids, a cornercorner with one AlS4 tetrahedra, an edgeedge with one RbS6 pentagonal pyramid, and an edgeedge with one AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.23–2.34 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent RbS6 pentagonal pyramids, a cornercorner with one AlS4 tetrahedra, an edgeedge with one RbS6 pentagonal pyramid, and an edgeedge with one AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.23–2.32 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+ and two Al3+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Rb1+ and one Al3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two Al3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Cu2I4O by Materials Project

Rb2Cu2OI4 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 distorted single-bond geometry to one O2- and seven I1- atoms. The Rb–O bond length is 2.77 Å. There are a spread of Rb–I bond distances ranging from 3.70–3.96 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and six I1- atoms. The Rb–O bond length is 2.78 Å. There are a spread of Rb–I bond distances ranging from 3.66–3.87 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.67 Å. In the second Cu2+ site, Cu2+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.61–2.67 Å. O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and three I1- atoms. There are a spread of O–I bond distances ranging from 3.51–3.78 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three Rb1+ and two Cu2+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to three Rb1+, two Cu2+, and one O2- atom. In the third I1- site, I1- is bonded in a 6-coordinate geometry to three Rb1+, two Cu2+, and one O2- atom. In the fourth I1- site, I1- is bonded in a 7-coordinate geometry to four Rb1+, two Cu2+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb7EuFe6(P4O17)2 by Materials Project

Rb7EuFe6(P4O17)2 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 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.50 Å. In the second 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 2.90–3.56 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.33 Å. In the fourth 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 2.87–3.19 Å. Eu3+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with six PO4 tetrahedra. There are two shorter (2.31 Å) and four longer (2.37 Å) Eu–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.04 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with three FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 14°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one EuO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one EuO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Eu3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Eu3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Eu3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Mo5H4Se2O23 by Materials Project

Rb4Mo5H4Se2O23 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 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.48 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 2.86–3.44 Å. In the third 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 2.87–3.23 Å. 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 2.91–3.32 Å. There are five inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.36 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.37 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.38 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.41 Å. In the fifth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.39 Å. 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 0.97 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. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.77 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.77 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo6+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two Mo6+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo6+, and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+ and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Se4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Mo6+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Mo6+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Mo6+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Mn(AsS4)2 by Materials Project

Rb4Mn(AsS4)2 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 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.81 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 3.28–3.93 Å. In the third 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 3.47–3.74 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 3.32–3.98 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share an edgeedge with one MnS6 octahedra and edges with three AsS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.59–2.82 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share edges with two equivalent MnS6 octahedra. There are a spread of As–S bond distances ranging from 2.15–2.21 Å. In the second As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share an edgeedge with one MnS6 octahedra. There are a spread of As–S bond distances ranging from 2.17–2.23 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one As5+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+, one Mn2+, and one As5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+, one Mn2+, and one As5+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+, one Mn2+, and one As5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one As5+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+, two equivalent Mn2+, and one As5+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and one As5+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, one Mn2+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Cd(IBr)2 by Materials Project

Rb2Cd(IBr)2 crystallizes in the orthorhombic Ama2 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 four equivalent I1- and four Br1- atoms. There are two shorter (3.81 Å) and two longer (4.03 Å) Rb–I bond lengths. There are two shorter (3.48 Å) and two longer (3.74 Å) Rb–Br bond lengths. In the second Rb1+ site, Rb1+ is bonded to four equivalent I1- and three Br1- atoms to form distorted RbI4Br3 pentagonal bipyramids that share corners with six equivalent RbI4Br3 pentagonal bipyramids, corners with three equivalent CdI2Br2 tetrahedra, and edges with two equivalent CdI2Br2 tetrahedra. There are two shorter (3.77 Å) and two longer (4.07 Å) Rb–I bond lengths. There are a spread of Rb–Br bond distances ranging from 3.39–3.82 Å. Cd2+ is bonded to two equivalent I1- and two Br1- atoms to form CdI2Br2 tetrahedra that share corners with three equivalent RbI4Br3 pentagonal bipyramids and edges with two equivalent RbI4Br3 pentagonal bipyramids. Both Cd–I bond lengths are 2.82 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) Cd–Br bond lengths. I1- is bonded in a 1-coordinate geometry to four Rb1+ and one Cd2+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three Rb1+ and one Cd2+ atom to form distorted BrRb3Cd trigonal pyramids that share corners with three equivalent BrRb4Cd trigonal bipyramids, corners with two equivalent BrRb3Cd trigonal pyramids, and edges with two equivalent BrRb4Cd trigonal bipyramids. In the second Br1- site, Br1- is bonded to four Rb1+ and one Cd2+ atom to form distorted BrRb4Cd trigonal bipyramids that share corners with four equivalent BrRb4Cd trigonal bipyramids, corners with three equivalent BrRb3Cd trigonal pyramids, and edges with two equivalent BrRb3Cd trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2(TeO4)3 by Materials Project

Rb2(TeO4)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb is bonded to six O atoms to form distorted RbO6 octahedra that share corners with nine equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 64–72°. There are three shorter (3.08 Å) and three longer (3.43 Å) Rb–O bond lengths. Te is bonded to six O atoms to form TeO6 octahedra that share corners with four equivalent TeO6 octahedra and corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–72°. There is two shorter (1.92 Å) and four longer (1.99 Å) Te–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Rb and one Te atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Rb and two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3(Cr5Te8)4 by Materials Project

Rb3(Cr5Te8)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two Cr+3.05+ and eight Te2- atoms. There are one shorter (3.03 Å) and one longer (3.06 Å) Rb–Cr bond lengths. There are a spread of Rb–Te bond distances ranging from 3.48–4.05 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two equivalent Cr+3.05+ and eight Te2- atoms. Both Rb–Cr bond lengths are 3.05 Å. There are a spread of Rb–Te bond distances ranging from 3.52–3.95 Å. There are ten inequivalent Cr+3.05+ sites. In the first Cr+3.05+ site, Cr+3.05+ is bonded to one Rb1+ and five Te2- atoms to form distorted CrRbTe5 octahedra that share a cornercorner with one CrRbTe5 octahedra and an edgeedge with one CrTe5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cr–Te bond distances ranging from 2.65–3.09 Å. In the second Cr+3.05+ site, Cr+3.05+ is bonded to one Rb1+ and five Te2- atoms to form a mixture of distorted edge and corner-sharing CrRbTe5 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cr–Te bond distances ranging from 2.65–3.10 Å. In the third Cr+3.05+ site, Cr+3.05+ is bonded to five Te2- atoms to form distorted edge-sharing CrTe5 trigonal bipyramids. There are a spread of Cr–Te bond distances ranging from 2.66–3.11 Å. In the fourth Cr+3.05+ site, Cr+3.05+ is bonded to one Rb1+ and five Te2- atoms to form a mixture of distorted edge and corner-sharing CrRbTe5 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cr–Te bond distances ranging from 2.66–3.09 Å. In the fifth Cr+3.05+ site, Cr+3.05+ is bonded in a distorted linear geometry to two Te2- atoms. There is one shorter (1.93 Å) and one longer (1.96 Å) Cr–Te bond length. In the sixth Cr+3.05+ site, Cr+3.05+ is bonded in a distorted linear geometry to two Te2- atoms. There is one shorter (1.93 Å) and one longer (1.96 Å) Cr–Te bond length. In the seventh Cr+3.05+ site, Cr+3.05+ is bonded in a distorted linear geometry to two Te2- atoms. There is one shorter (1.92 Å) and one longer (1.97 Å) Cr–Te bond length. In the eighth Cr+3.05+ site, Cr+3.05+ is bonded in a distorted linear geometry to two Te2- atoms. There is one shorter (1.93 Å) and one longer (1.97 Å) Cr–Te bond length. In the ninth Cr+3.05+ site, Cr+3.05+ is bonded in a distorted linear geometry to two Te2- atoms. Both Cr–Te bond lengths are 1.87 Å. In the tenth Cr+3.05+ site, Cr+3.05+ is bonded in a distorted linear geometry to two Te2- atoms. There is one shorter (1.86 Å) and one longer (1.88 Å) Cr–Te bond length. There are sixteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one Rb1+ and two Cr+3.05+ atoms. In the second Te2- site, Te2- is bonded in a 1-coordinate geometry to one Rb1+ and two Cr+3.05+ atoms. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to one Rb1+ and two Cr+3.05+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted single-bond geometry to two Cr+3.05+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted single-bond geometry to one Rb1+ and two Cr+3.05+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted single-bond geometry to one Rb1+ and two Cr+3.05+ atoms. In the seventh Te2- site, Te2- is bonded in a distorted single-bond geometry to one Rb1+ and two Cr+3.05+ atoms. In the eighth Te2- site, Te2- is bonded in a distorted single-bond geometry to two Cr+3.05+ atoms. In the ninth Te2- site, Te2- is bonded in a distorted single-bond geometry to two Cr+3.05+ atoms. In the tenth Te2- site, Te2- is bonded in a distorted single-bond geometry to two Cr+3.05+ atoms. In the eleventh Te2- site, Te2- is bonded in a distorted single-bond geometry to two Cr+3.05+ atoms. In the twelfth Te2- site, Te2- is bonded in a distorted single-bond geometry to two Cr+3.05+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Rb1+ and two Cr+3.05+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent Cr+3.05+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Rb1+ and two Cr+3.05+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Cr+3.05+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Cu(Cl2O)2 by Materials Project

Rb2Cu(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Rb is bonded in a body-centered cubic geometry to eight Cl atoms. There are four shorter (3.41 Å) and four longer (3.42 Å) Rb–Cl bond lengths. Cu is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Cu–O bond lengths are 1.76 Å. There are two shorter (2.22 Å) and two longer (2.91 Å) Cu–Cl bond lengths. O is bonded in a single-bond geometry to one Cu atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Rb and one Cu atom. In the second Cl site, Cl is bonded to four equivalent Rb and one Cu atom to form a mixture of corner and edge-sharing ClRb4Cu square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2PtC4(N2Cl)2 by Materials Project

Rb2PtC4(N2Cl)2 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 7-coordinate geometry to four N3- and three Cl1- atoms. There are a spread of Rb–N bond distances ranging from 3.10–3.61 Å. There are one shorter (3.61 Å) and two longer (3.63 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to five N3- and two Cl1- atoms. There are a spread of Rb–N bond distances ranging from 3.11–3.35 Å. There are one shorter (3.49 Å) and one longer (3.59 Å) Rb–Cl bond lengths. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in an octahedral geometry to four C+3.50+ and two equivalent Cl1- atoms. All Pt–C bond lengths are 2.02 Å. Both Pt–Cl bond lengths are 2.37 Å. In the second Pt2- site, Pt2- is bonded in an octahedral geometry to four C+3.50+ and two equivalent Cl1- atoms. All Pt–C bond lengths are 2.02 Å. Both Pt–Cl bond lengths are 2.37 Å. There are four 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. In the third 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 fourth 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 four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two Rb1+ and one C+3.50+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C+3.50+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C+3.50+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C+3.50+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Rb1+ and one Pt2- atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and one Pt2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2PS3 by Materials Project

Rb2PS3 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 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.39–3.84 Å. In the second 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 3.37–3.72 Å. In the third 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 3.44–3.89 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 3.33–3.62 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.03 Å) and two longer (2.04 Å) P–S bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to five Rb1+ and one P4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to five Rb1+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Rb by Materials Project

RbK3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded to twelve K atoms to form a mixture of corner, edge, and face-sharing RbK12 cuboctahedra. There are four shorter (4.67 Å) and eight longer (4.86 Å) Rb–K bond lengths. There are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to four equivalent Rb and four equivalent K atoms. All K–K bond lengths are 4.67 Å. In the second K site, K is bonded in a square co-planar geometry to four equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2LaTa6(Br5O)3 by Materials Project

Rb2LaTa6(OBr5)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Rb–Br bond distances ranging from 3.68–3.89 Å. La is bonded in a distorted trigonal planar geometry to three equivalent O and six equivalent Br atoms. All La–O bond lengths are 2.55 Å. All La–Br bond lengths are 3.34 Å. Ta is bonded in a 1-coordinate geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.61–2.79 Å. O is bonded in a 3-coordinate geometry to one La and two equivalent Ta atoms. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent Rb, one La, and one Ta atom. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to one Rb and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbY(CO3)4 by Materials Project

RbY(CO3)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.73 Å) and four longer (3.47 Å) Rb–O bond lengths. Y is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.37 Å) and four longer (2.41 Å) Y–O bond lengths. C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.26 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Y and one C atom. In the second O site, O is bonded in a single-bond geometry to one Rb atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Rb, one Y, and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4TiO4 by Materials Project

Rb4TiO4 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 to four O2- atoms to form distorted RbO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with two equivalent RbO5 trigonal bipyramids, and edges with two equivalent RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.79–2.89 Å. In the second Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share corners with two equivalent RbO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and edges with two equivalent RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.78–3.04 Å. In the third 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 2.83–3.22 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 2.86–3.48 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four equivalent RbO4 tetrahedra, corners with three equivalent RbO5 trigonal bipyramids, and an edgeedge with one RbO5 trigonal bipyramid. There is one shorter (1.85 Å) and three longer (1.86 Å) Ti–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 Ti4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗