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Materials Data on RbP3PbO9 by Materials Project

RbPbP3O9 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 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.45 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 2.84–3.27 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.87 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–3.14 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Pb2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Pb2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to two Rb1+, one Pb2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Pb2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Pb2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two Pb2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Rb1+, two equivalent Pb2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2SiP4O13 by Materials Project

Rb2SiP4O13 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 2.83–3.51 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.43 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.78–1.81 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 SiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Si4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Si4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Si4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Si4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Si4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2AgSbS4 by Materials Project

Rb2AgSbS4 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 S2- atoms. There are a spread of Rb–S bond distances ranging from 3.35–3.98 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 3.42–3.88 Å. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent SbS4 tetrahedra and an edgeedge with one SbS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.54–2.77 Å. Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and an edgeedge with one AgS4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.39 Å) Sb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Ag1+, and one Sb5+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+, one Ag1+, and one Sb5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Ag1+, and one Sb5+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+, one Ag1+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4CuSi2O7 by Materials Project

Rb4CuSi2O7 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 2-coordinate geometry to two O2- atoms. There are one shorter (2.04 Å) and one longer (2.65 Å) Rb–O bond lengths. 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 2.71–3.14 Å. Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.50 Å. Si4+ is bonded in a distorted bent 120 degrees geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–2.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Si4+, and one O2- atom. The O–O bond length is 2.01 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted octahedral geometry to two equivalent Rb1+, two equivalent Si4+, and two equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2MnF6 by Materials Project

Rb2MnF6 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 to twelve F1- atoms to form distorted RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with four equivalent MnF6 octahedra. There are a spread of Rb–F bond distances ranging from 3.00–3.10 Å. In the second Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with six equivalent RbF12 cuboctahedra, corners with three equivalent MnF6 octahedra, faces with eight RbF12 cuboctahedra, and faces with three equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Rb–F bond distances ranging from 3.07–3.25 Å. Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with three equivalent RbF12 cuboctahedra and faces with seven RbF12 cuboctahedra. All Mn–F bond lengths are 1.85 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four Rb1+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Mn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbP(OF)2 by Materials Project

RbP(OF)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to six equivalent O2- and two F1- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.20 Å. There are one shorter (3.07 Å) and one longer (3.31 Å) Rb–F bond lengths. P5+ is bonded in a tetrahedral geometry to two equivalent O2- and two F1- atoms. Both P–O bond lengths are 1.49 Å. Both P–F bond lengths are 1.60 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3PO4 by Materials Project

Rb3PO4 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 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.06 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.29 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.57 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 P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLu3F10 by Materials Project

RbLu3F10 crystallizes in the orthorhombic Cmce 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 F1- atoms. There are a spread of Rb–F bond distances ranging from 2.99–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.98 Å) and four longer (3.01 Å) Rb–F bond lengths. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven F1- atoms to form a mixture of edge and corner-sharing LuF7 pentagonal bipyramids. There are a spread of Lu–F bond distances ranging from 2.12–2.30 Å. In the second Lu3+ site, Lu3+ is bonded to seven F1- atoms to form a mixture of edge and corner-sharing LuF7 pentagonal bipyramids. There are a spread of Lu–F bond distances ranging from 2.14–2.41 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Lu3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Lu3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent Lu3+ atoms. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Rb1+ and two equivalent Lu3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Lu3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbInAs2O7 by Materials Project

RbInAs2O7 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 five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.08 Å. In the second 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 2.92–3.53 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.17–2.22 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.22 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one In3+, and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two As5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one In3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one In3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, one In3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one In3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one In3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one In3+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one In3+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one In3+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one In3+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one In3+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4U5O17 by Materials Project

Rb4U5O17 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 to six O2- atoms to form RbO6 octahedra that share corners with four UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and edges with two equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Rb–O bond distances ranging from 2.83–2.98 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 2.86–3.37 Å. There are three inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form distorted UO6 octahedra that share a cornercorner with one RbO6 octahedra, corners with four UO6 octahedra, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of U–O bond distances ranging from 1.85–2.33 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three equivalent RbO6 octahedra, corners with three UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–63°. There are a spread of U–O bond distances ranging from 1.86–2.30 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with four equivalent RbO6 octahedra, and edges with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of U–O bond distances ranging from 1.85–2.48 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and three U6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three U6+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2TbGa(SiO3)4 by Materials Project

Rb2TbGa(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 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.59 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 2.96–3.61 Å. Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, corners with five SiO4 tetrahedra, edges with two equivalent TbO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.25–2.73 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one TbO7 pentagonal bipyramid and corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.86 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 TbO7 pentagonal bipyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TbO7 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 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 TbO7 pentagonal bipyramid, a cornercorner with one GaO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one TbO7 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 2-coordinate geometry to one Rb1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Ga3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Tb3+, one Ga3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Tb3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Tb3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ga3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Tb3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Tb3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCdAuS2 by Materials Project

RbAuCdS2 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Rb1+ is bonded to two equivalent Au1+ and six equivalent S2- atoms to form RbAu2S6 hexagonal bipyramids that share corners with two equivalent RbAu2S6 hexagonal bipyramids, corners with eight equivalent CdS4 tetrahedra, edges with six equivalent RbAu2S6 hexagonal bipyramids, and edges with two equivalent CdS4 tetrahedra. Both Rb–Au bond lengths are 3.76 Å. There are a spread of Rb–S bond distances ranging from 3.48–3.65 Å. Au1+ is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent S2- atoms. Both Au–S bond lengths are 2.34 Å. Cd2+ is bonded to four equivalent S2- atoms to form distorted CdS4 tetrahedra that share corners with eight equivalent RbAu2S6 hexagonal bipyramids, edges with two equivalent RbAu2S6 hexagonal bipyramids, and edges with two equivalent CdS4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.64 Å) Cd–S bond lengths. S2- is bonded in a 6-coordinate geometry to three equivalent Rb1+, one Au1+, and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSb2Au3S5 by Materials Project

RbAu3Sb2S5 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 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.83 Å. In the second 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 3.43–3.89 Å. There are four inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Au–S bond lengths. In the second Au1+ site, Au1+ is bonded in a distorted linear geometry to two S2- atoms. Both Au–S bond lengths are 2.34 Å. In the third Au1+ site, Au1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Au–S bond lengths. In the fourth Au1+ site, Au1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Au–S bond lengths. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.54–2.98 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three S2- atoms. There are two shorter (2.50 Å) and one longer (2.61 Å) Sb–S bond lengths. In the third Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.45 Å) and two longer (2.52 Å) Sb–S bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.47 Å) and two longer (2.51 Å) Sb–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to one Rb1+, two equivalent Au1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+ and two Sb3+ atoms. In the third S2- site, S2- is bonded to one Rb1+ and three Au1+ atoms to form corner-sharing SRbAu3 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb3+ atoms. In the fifth S2- site, S2- is bonded to three Au1+ and one Sb3+ atom to form corner-sharing SSbAu3 tetrahedra. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+, one Au1+, and one Sb3+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+ and two Sb3+ atoms. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Au1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ca2(SO4)3 by Materials Project

Rb2Ca2(SO4)3 crystallizes in the cubic P2_13 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 3.06–3.40 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 3.09–3.30 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Ca–O bond lengths are 2.34 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.34 Å) and three longer (2.37 Å) Ca–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Ca2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ca2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ca2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Ca2+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2ZrS4 by Materials Project

Rb2ZrS4 crystallizes in the orthorhombic Pbca 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 S1- atoms. There are a spread of Rb–S bond distances ranging from 3.39–3.79 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S1- atoms. There are a spread of Rb–S bond distances ranging from 3.23–3.73 Å. Zr2+ is bonded to six S1- atoms to form distorted edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.52–2.61 Å. There are four inequivalent S1- sites. In the first S1- site, S1- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Zr2+ atoms. In the second S1- site, S1- is bonded in a 7-coordinate geometry to five Rb1+, one Zr2+, and one S1- atom. The S–S bond length is 2.11 Å. In the third S1- site, S1- is bonded to three equivalent Rb1+ and two equivalent Zr2+ atoms to form a mixture of distorted corner and edge-sharing SRb3Zr2 trigonal bipyramids. In the fourth S1- site, S1- is bonded in a 6-coordinate geometry to four Rb1+, one Zr2+, and one S1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Nb6SBr17 by Materials Project

Rb3Nb6SBr17 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 Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.44–3.96 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted q6 geometry to ten Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.60–3.94 Å. There are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of edge, corner, and face-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. The Nb–S bond length is 2.39 Å. There are a spread of Nb–Br bond distances ranging from 2.61–2.73 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of edge, corner, and face-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. The Nb–S bond length is 2.38 Å. There are a spread of Nb–Br bond distances ranging from 2.60–2.76 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of edge, corner, and face-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. The Nb–S bond length is 2.38 Å. There are a spread of Nb–Br bond distances ranging from 2.62–2.86 Å. S2- is bonded in a distorted pentagonal pyramidal geometry to six Nb+2.67+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.67+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Nb+2.67+ atom. In the third Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent Nb+2.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Nb+2.67+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.67+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Nb+2.67+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Nb+2.67+ atom. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to one Rb1+ and two Nb+2.67+ atoms. In the ninth Br1- site, Br1- is bonded in a 2-coordinate geometry to one Rb1+ and two Nb+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5CeCu2(NO2)12 by Materials Project

Rb5Ce(NO2)12(Cu)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional and consists of four copper molecules and one Rb5Ce(NO2)12 framework. In the Rb5Ce(NO2)12 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share faces with two equivalent CeO12 cuboctahedra and faces with six equivalent RbO12 cuboctahedra. There are six shorter (2.90 Å) and six longer (2.99 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with two equivalent CeO12 cuboctahedra, edges with four equivalent RbO12 cuboctahedra, and faces with four equivalent RbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.23–3.56 Å. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra and faces with four equivalent RbO12 cuboctahedra. All Ce–O bond lengths are 2.82 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Ce3+, and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2TeH6SO10 by Materials Project

Rb2H6TeSO10 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 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.31 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 3.04–3.33 Å. There are six 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 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 single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.95 Å) and two longer (1.96 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one H1+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one H1+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one S6+ atom.

36 MATERIALS SCIENCE↗