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DOE OSTI2020

Materials Data on Rb3Cu2(BiS2)5 by Materials Project

Rb3Bi5Cu2S10 crystallizes in the orthorhombic Pnnm 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 S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.76 Å. In the second Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 octahedra that share corners with four equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent RbS6 octahedra, and edges with six BiS6 octahedra. The corner-sharing octahedral tilt angles are 16°. All Rb–S bond lengths are 3.30 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one RbS6 octahedra, a cornercorner with one BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Cu–S bond distances ranging from 2.34–2.68 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three BiS6 octahedra, edges with two equivalent RbS6 octahedra, edges with five BiS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–42°. There are a spread of Bi–S bond distances ranging from 2.68–3.13 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with two equivalent RbS6 octahedra, an edgeedge with one RbS6 octahedra, edges with six BiS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–42°. There are a spread of Bi–S bond distances ranging from 2.70–3.03 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with four equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with eight BiS6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.84 Å) and four longer (2.87 Å) Bi–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Rb1+, one Cu1+, and three Bi3+ atoms to form distorted SRb2CuBi3 octahedra that share corners with three SRb3CuBi2 octahedra, corners with two equivalent SRb2Bi3 square pyramids, edges with six SRbBi5 octahedra, an edgeedge with one SRb2Bi3 square pyramid, and a faceface with one SRb3CuBi2 octahedra. The corner-sharing octahedra tilt angles range from 0–71°. In the second S2- site, S2- is bonded to three Rb1+, one Cu1+, and two equivalent Bi3+ atoms to form distorted SRb3CuBi2 octahedra that share corners with seven SRb2CuBi3 octahedra, corners with two equivalent SRb2Bi3 square pyramids, edges with three SRbBi5 octahedra, edges with two equivalent SRb2Bi3 square pyramids, and a faceface with one SRb2CuBi3 octahedra. The corner-sharing octahedra tilt angles range from 0–71°. In the third S2- site, S2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form SRb2Bi3 square pyramids that share corners with four SRb3CuBi2 octahedra, corners with two equivalent SRb2Bi3 square pyramids, edges with five SRbBi5 octahedra, and edges with three equivalent SRb2Bi3 square pyramids. The corner-sharing octahedra tilt angles range from 7–73°. In the fourth S2- site, S2- is bonded to one Rb1+ and five Bi3+ atoms to form SRbBi5 octahedra that share corners with six SRbBi5 octahedra, edges with eight SRb2CuBi3 octahedra, and edges with two equivalent SRb2Bi3 square pyramids. The corner-sharing octahedra tilt angles range from 0–44°. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Cu1+, and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2YGa(SiO3)4 by Materials Project

Rb2YGa(SiO3)4 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 7-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.58 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.60 Å. Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, corners with five SiO4 tetrahedra, edges with two equivalent YO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.24–2.74 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one YO7 pentagonal bipyramid and corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.86 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 YO7 pentagonal bipyramid, a cornercorner with one GaO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO7 pentagonal bipyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO7 pentagonal bipyramids, a cornercorner with one GaO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Ga3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Y3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Y3+, one Ga3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Y3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Ga3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ga3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Y3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Y3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSbBrF3 by Materials Project

RbSbBrF3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to three equivalent Br1- and seven F1- atoms. There are a spread of Rb–Br bond distances ranging from 3.57–4.01 Å. There are a spread of Rb–F bond distances ranging from 2.87–3.32 Å. Sb3+ is bonded in a 3-coordinate geometry to two equivalent Br1- and three F1- atoms. Both Sb–Br bond lengths are 3.08 Å. There are a spread of Sb–F bond distances ranging from 1.99–2.01 Å. Br1- is bonded in a 6-coordinate geometry to three equivalent Rb1+, two equivalent Sb3+, and two equivalent F1- atoms. There are one shorter (3.32 Å) and one longer (3.33 Å) Br–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate 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. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Sb3+, and two equivalent Br1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Ti3(PO4)5 by Materials Project

Rb3Ti3(PO4)5 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 6-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.42 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.58 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Ti–O bond distances ranging from 1.83–2.07 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–36°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Rb1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+, one Ti4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2GdGa(SiO3)4 by Materials Project

Rb2GdGa(SiO3)4 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 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.38 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.61 Å. Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, corners with five SiO4 tetrahedra, edges with two equivalent GdO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.28–2.74 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid and corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.86 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 corners with two equivalent GdO7 pentagonal bipyramids, a cornercorner with one GaO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent GdO7 pentagonal bipyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid, a cornercorner with one GaO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Gd3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Ga3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one Si4+ atom. 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 Gd3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Ga3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Gd3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Gd3+, one Ga3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Ga3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCO2 by Materials Project

RbCO2 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 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.29 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.53 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CO3 by Materials Project

Rb2CO3 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 to seven O2- atoms to form distorted RbO7 hexagonal pyramids that share corners with six equivalent RbO7 hexagonal pyramids, a cornercorner with one RbO6 octahedra, edges with two equivalent RbO7 hexagonal pyramids, edges with five equivalent RbO6 octahedra, and a faceface with one RbO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Rb–O bond distances ranging from 3.02–3.06 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share a cornercorner with one RbO7 hexagonal pyramid, edges with five equivalent RbO7 hexagonal pyramids, a faceface with one RbO7 hexagonal pyramid, and faces with two equivalent RbO6 octahedra. There are a spread of Rb–O bond distances ranging from 2.84–2.95 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.31 Å. 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↗
DOE OSTI2020

Materials Data on Rb2Ag2GeS4 by Materials Project

Rb2Ag2GeS4 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 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.42–3.53 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 3.44–3.58 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are two shorter (2.51 Å) and two longer (2.90 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.39 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.25 Å) and two longer (2.26 Å) Ge–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, two equivalent Ag1+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+, one Ag1+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbEr3F10 by Materials Project

RbEr3F10 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted tetrahedral geometry to sixteen F1- atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to fifteen F1- atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.37 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.37 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.21–2.36 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent Er3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent Er3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Er3+ atoms. In the fourth F1- site, F1- is bonded to one Rb1+ and three Er3+ atoms to form a mixture of distorted edge and corner-sharing FRbEr3 tetrahedra. In the fifth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Er3+ atoms. In the sixth F1- site, F1- is bonded to one Rb1+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing FRbEr3 tetrahedra. In the seventh F1- site, F1- is bonded to one Rb1+ and three Er3+ atoms to form a mixture of distorted edge and corner-sharing FRbEr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2U(SiO3)4 by Materials Project

Rb2U(SiO3)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 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.64 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 2.98–3.36 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.85–2.30 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 UO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent UO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one U6+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one U6+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNiF3 by Materials Project

RbNiF3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with nine RbF12 cuboctahedra, corners with three equivalent NiF6 octahedra, faces with seven RbF12 cuboctahedra, and faces with seven NiF6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are nine shorter (2.97 Å) and three longer (3.05 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with twelve RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight NiF6 octahedra. There are six shorter (2.97 Å) and six longer (3.00 Å) Rb–F bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with three equivalent RbF12 cuboctahedra, corners with three equivalent NiF6 octahedra, faces with seven RbF12 cuboctahedra, and a faceface with one NiF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.04 Å) and three longer (2.05 Å) Ni–F bond lengths. In the second Ni2+ site, Ni2+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent NiF6 octahedra and faces with eight RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ni–F bond lengths are 2.06 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Rb1+ and two Ni2+ atoms. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to four Rb1+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAlAs2O7 by Materials Project

RbAlAs2O7 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 ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.34 Å. In the second Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with six AsO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with two equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Rb–O bond distances ranging from 2.91–3.23 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one RbO8 hexagonal bipyramid, corners with six AsO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of Al–O bond distances ranging from 1.91–1.95 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 a cornercorner with one RbO8 hexagonal bipyramid, corners with three equivalent AlO6 octahedra, a cornercorner with one AsO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of As–O bond distances ranging from 1.69–1.82 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, corners with three equivalent AlO6 octahedra, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Al3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Al3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Al3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two As5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNbAsClO5 by Materials Project

RbNbAsO5Cl crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Rb1+ is bonded to four equivalent O2- and four equivalent Cl1- atoms to form distorted RbCl4O4 hexagonal bipyramids that share corners with four equivalent RbCl4O4 hexagonal bipyramids, edges with four equivalent RbCl4O4 hexagonal bipyramids, and edges with two equivalent AsO4 tetrahedra. All Rb–O bond lengths are 3.17 Å. All Rb–Cl bond lengths are 3.42 Å. Nb5+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There is one shorter (1.74 Å) and four longer (2.07 Å) Nb–O bond length. The Nb–Cl bond length is 2.70 Å. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share edges with two equivalent RbCl4O4 hexagonal bipyramids. All As–O bond lengths are 1.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, one As5+, and one Cl1- atom. The O–Cl bond length is 3.17 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and one Cl1- atom. The O–Cl bond length is 3.45 Å. Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+, one Nb5+, and five O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTeF5 by Materials Project

RbTeF5 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 11-coordinate geometry to eleven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.94–3.22 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 2.96–3.29 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.92–2.03 Å. In the second Te4+ site, Te4+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.94–2.02 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent Rb1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Rb1+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Te4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to two equivalent Rb1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbErSeCl2O3 by Materials Project

RbErSeO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to one O2- and five Cl1- atoms. The Rb–O bond length is 3.03 Å. There are a spread of Rb–Cl bond distances ranging from 3.33–3.50 Å. Er3+ is bonded to five O2- and two Cl1- atoms to form edge-sharing ErCl2O5 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.29–2.41 Å. There are one shorter (2.63 Å) and one longer (2.65 Å) Er–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one Er3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Er3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Er3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Be2Si2O7 by Materials Project

Rb2Be2Si2O7 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.38 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 2.95–3.21 Å. Be2+ is bonded in a trigonal planar geometry to three O2- atoms. All Be–O bond lengths are 1.54 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Be2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Be2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Rb1+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSnS4 by Materials Project

RbSnS4 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 6-coordinate geometry to six S1- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.58 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S1- atoms. There are a spread of Rb–S bond distances ranging from 3.46–3.87 Å. There are three inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to five S1- atoms to form SnS5 trigonal bipyramids that share edges with two SnS6 octahedra and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.43–2.86 Å. In the second Sn3+ site, Sn3+ is bonded to six S1- atoms to form SnS6 octahedra that share an edgeedge with one SnS6 octahedra and edges with two equivalent SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.58–2.65 Å. In the third Sn3+ site, Sn3+ is bonded to six S1- atoms to form SnS6 octahedra that share an edgeedge with one SnS6 octahedra and edges with two equivalent SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.61–2.64 Å. There are eight inequivalent S1- sites. In the first S1- site, S1- is bonded to two Rb1+, one Sn3+, and one S1- atom to form distorted corner-sharing SRb2SnS tetrahedra. The S–S bond length is 2.05 Å. In the second S1- site, S1- is bonded in a 3-coordinate geometry to two equivalent Rb1+, one Sn3+, and one S1- atom. The S–S bond length is 2.05 Å. In the third S1- site, S1- is bonded in a 3-coordinate geometry to two Rb1+ and two S1- atoms. The S–S bond length is 2.09 Å. In the fourth S1- site, S1- is bonded in a distorted water-like geometry to one Rb1+ and two S1- atoms. In the fifth S1- site, S1- is bonded in a 4-coordinate geometry to two Rb1+ and two Sn3+ atoms. In the sixth S1- site, S1- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent Sn3+ atoms. In the seventh S1- site, S1- is bonded in a 4-coordinate geometry to two Rb1+ and two Sn3+ atoms. In the eighth S1- site, S1- is bonded in a 5-coordinate geometry to two Rb1+ and three Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Zn3(P2O7)2 by Materials Project

Rb2Zn3(P2O7)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.38 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 2.91–3.50 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.99 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.96 Å) and three longer (1.97 Å) Zn–O bond length. 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 PO4 tetrahedra and corners with three ZnO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.63 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Zn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Zn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Zn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Zn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Zn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗