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Materials Data on RbMgCl3 by Materials Project

RbMgCl3 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 Cl1- atoms to form RbCl12 cuboctahedra that share corners with nine RbCl12 cuboctahedra, corners with three equivalent MgCl6 octahedra, faces with seven RbCl12 cuboctahedra, and faces with seven MgCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are nine shorter (3.59 Å) and three longer (3.69 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight MgCl6 octahedra. There are six shorter (3.59 Å) and six longer (3.64 Å) Rb–Cl bond lengths. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with three equivalent RbCl12 cuboctahedra, corners with three equivalent MgCl6 octahedra, faces with seven RbCl12 cuboctahedra, and a faceface with one MgCl6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.51 Å) and three longer (2.54 Å) Mg–Cl bond lengths. In the second Mg2+ site, Mg2+ is bonded to six equivalent Cl1- atoms to form MgCl6 octahedra that share corners with six equivalent MgCl6 octahedra and faces with eight RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Mg–Cl bond lengths are 2.52 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Rb1+ and two Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbGeSbO5 by Materials Project

RbGeSbO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.31 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.37 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Ge–O bond distances ranging from 1.77–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There is three shorter (1.77 Å) and one longer (1.78 Å) Ge–O bond length. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Sb–O bond distances ranging from 1.99–2.05 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ge4+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ge4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ge4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ge4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ge4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ge4+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ge4+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, one Ge4+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+ and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCuPO4 by Materials Project

RbCuPO4 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 2.97–3.46 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 2.97–3.46 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–1.99 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–1.99 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHgC3(SN)3 by Materials Project

RbHgC3(NS)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven N3- and one S2- atom. There are a spread of Rb–N bond distances ranging from 3.08–3.18 Å. The Rb–S bond length is 3.68 Å. Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.49–2.83 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Rb1+, two equivalent Hg2+, and one C4+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Gd4Cu4S9 by Materials Project

Rb2Gd4Cu4S9 crystallizes in the triclinic P1 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 3.25–3.86 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 3.25–3.90 Å. There are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with three GdS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five GdS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–31°. There are a spread of Gd–S bond distances ranging from 2.72–2.86 Å. In the second Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share a cornercorner with one GdS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four GdS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Gd–S bond distances ranging from 2.72–2.86 Å. In the third Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share a cornercorner with one GdS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four GdS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Gd–S bond distances ranging from 2.72–2.85 Å. In the fourth Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with three GdS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five GdS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–30°. There are a spread of Gd–S bond distances ranging from 2.72–2.86 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent GdS6 octahedra, corners with four CuS4 tetrahedra, edges with three GdS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–60°. There are a spread of Cu–S bond distances ranging from 2.37–2.53 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one GdS6 octahedra, corners with four CuS4 tetrahedra, and edges with four GdS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cu–S bond distances ranging from 2.33–2.59 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one GdS6 octahedra, corners with four CuS4 tetrahedra, and edges with four GdS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cu–S bond distances ranging from 2.34–2.59 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent GdS6 octahedra, corners with four CuS4 tetrahedra, edges with three GdS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–59°. There are a spread of Cu–S bond distances ranging from 2.35–2.59 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent Rb1+, two equivalent Gd3+, and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent Rb1+, two equivalent Gd3+, and three Cu1+ atoms. In the third S2- site, S2- is bonded to two equivalent Rb1+, three Gd3+, and one Cu1+ atom to form distorted SRb2Gd3Cu octahedra that share corners with two equivalent SRbGd3Cu2 octahedra and edges with four SRb2Gd3Cu octahedra. The corner-sharing octahedra tilt angles range from 40–41°. In the fourth S2- site, S2- is bonded to two equivalent Rb1+, three Gd3+, and one Cu1+ atom to form distorted SRb2Gd3Cu octahedra that share corners with two equivalent SRbGd3Cu2 octahedra and edges with four SRb2Gd3Cu octahedra. The corner-sharing octahedra tilt angles range from 40–42°. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two Gd3+, and two equivalent Cu1+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two Gd3+, and two equivalent Cu1+ atoms. In the seventh S2- site, S2- is bonded in a distorted square co-planar geometry to two Rb1+ and four Gd3+ atoms. In the eighth S2- site, S2- is bonded to one Rb1+, three Gd3+, and two equivalent Cu1+ atoms to form distorted SRbGd3Cu2 octahedra that share corners with two equivalent SRb2Gd3Cu octahedra and edges with four SRbGd3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. In the ninth S2- site, S2- is bonded to one Rb1+, three Gd3+, and two equivalent Cu1+ atoms to form distorted SRbGd3Cu2 octahedra that share corners with two equivalent SRb2Gd3Cu octahedra and edges with four SRbGd3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 40–42°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2U2O7 by Materials Project

Rb2U2O7 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 to six O2- atoms to form distorted RbO6 octahedra that share corners with three UO6 octahedra and edges with six RbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Rb–O bond distances ranging from 2.79–3.10 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with three UO6 octahedra and edges with six RbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Rb–O bond distances ranging from 2.79–2.98 Å. There are three inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.87–2.71 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with six RbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are two shorter (1.90 Å) and four longer (2.22 Å) U–O bond lengths. In the third U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with six RbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are two shorter (1.90 Å) and four longer (2.22 Å) U–O bond lengths. There are seven 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 distorted bent 150 degrees geometry to three U6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPbF3 by Materials Project

RbPbF3 is Ilmenite-like structured and crystallizes in the triclinic P1 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 F1- atoms. There are a spread of Rb–F bond distances ranging from 2.84–3.06 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.83–3.02 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six F1- atoms to form corner-sharing PbF6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of Pb–F bond distances ranging from 2.38–2.62 Å. In the second Pb2+ site, Pb2+ is bonded to six F1- atoms to form corner-sharing PbF6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of Pb–F bond distances ranging from 2.38–2.58 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to two Rb1+ and two Pb2+ atoms to form a mixture of distorted corner and edge-sharing FRb2Pb2 tetrahedra. In the second F1- site, F1- is bonded to two Rb1+ and two Pb2+ atoms to form a mixture of distorted corner and edge-sharing FRb2Pb2 tetrahedra. In the third F1- site, F1- is bonded to two Rb1+ and two Pb2+ atoms to form a mixture of distorted corner and edge-sharing FRb2Pb2 tetrahedra. In the fourth F1- site, F1- is bonded to two Rb1+ and two Pb2+ atoms to form a mixture of distorted corner and edge-sharing FRb2Pb2 tetrahedra. In the fifth F1- site, F1- is bonded to two Rb1+ and two Pb2+ atoms to form a mixture of distorted corner and edge-sharing FRb2Pb2 tetrahedra. In the sixth F1- site, F1- is bonded to two Rb1+ and two Pb2+ atoms to form a mixture of distorted corner and edge-sharing FRb2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Bi3F11 by Materials Project

Rb2Bi3F11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five F1- atoms to form distorted corner-sharing RbF5 trigonal bipyramids. There are a spread of Rb–F bond distances ranging from 2.62–2.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.92–3.12 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.18–2.68 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.16–2.80 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Bi–F bond distances ranging from 2.18–2.65 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded to three equivalent Rb1+ and one Bi3+ atom to form distorted FRb3Bi tetrahedra that share corners with six equivalent FRb3Bi tetrahedra and corners with three equivalent FRb4 trigonal pyramids. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded to four Rb1+ atoms to form FRb4 trigonal pyramids that share corners with three equivalent FRb3Bi tetrahedra and corners with six equivalent FRb4 trigonal pyramids. In the fifth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rb1+ and one Bi3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+ and two equivalent Bi3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Bi3+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the tenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMo3Br7 by Materials Project

RbMo3Br7 crystallizes in the monoclinic Cc 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 Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.50–3.70 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.43–3.95 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.62–2.68 Å. In the second Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are three shorter (2.62 Å) and two longer (2.63 Å) Mo–Br bond lengths. In the third Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.62–2.65 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.61–2.65 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are two shorter (2.62 Å) and three longer (2.63 Å) Mo–Br bond lengths. In the sixth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.62–2.68 Å. There are fourteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo2+ atom. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to one Rb1+ and three Mo2+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Mo2+ atom. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to one Rb1+ and three Mo2+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mo2+ atom. In the eighth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mo2+ atom. In the ninth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the tenth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the eleventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Mo2+ atom. In the twelfth Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the thirteenth Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the fourteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBiF3 by Materials Project

RbBiF3 crystallizes in the triclinic P1 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 F1- atoms. There are a spread of Rb–F bond distances ranging from 2.73–3.07 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.73–3.09 Å. There are two inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Bi–F bond distances ranging from 2.23–2.51 Å. In the second Bi2+ site, Bi2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Bi–F bond distances ranging from 2.22–2.59 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Rb1+ and one Bi2+ atom to form a mixture of distorted edge and corner-sharing FRb3Bi tetrahedra. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Rb1+ and two Bi2+ atoms. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Rb1+ and two Bi2+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and one Bi2+ atom. In the fifth F1- site, F1- is bonded to three Rb1+ and one Bi2+ atom to form a mixture of distorted edge and corner-sharing FRb3Bi tetrahedra. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and one Bi2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5NO5 by Materials Project

RbRb4NO5 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one rubidium molecule and one Rb4NO5 sheet oriented in the (0, 1, 0) direction. In the Rb4NO5 sheet, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. There are one shorter (2.55 Å) and one longer (2.58 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.40 Å. N5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.41 Å) N–O bond length. 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 N5+, and one O2- atom. The O–O bond length is 1.39 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one O2- atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Rb1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2SeO4 by Materials Project

Rb2SeO4 crystallizes in the monoclinic Cc 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 six equivalent SeO4 tetrahedra and edges with two equivalent RbO6 octahedra. There are a spread of Rb–O bond distances ranging from 2.87–3.11 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 2.91–3.50 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There is two shorter (1.67 Å) and two longer (1.69 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLiB4O7 by Materials Project

LiRbB4O7 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 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.00 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 2.79–3.44 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.68 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.14 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.44 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one Li1+, and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two Li1+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Li1+, and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Li1+, and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Sc(NO3)5 by Materials Project

Rb2Sc(NO3)5 crystallizes in the trigonal P3_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 2.97–3.19 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 2.84–3.39 Å. Sc3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.19–2.37 Å. There are five inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one N5+ atom.

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DOE OSTI2020

Materials Data on RbW3Br7 by Materials Project

RbW3Br7 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 to six Br1- atoms to form distorted RbBr6 pentagonal pyramids that share corners with six WBr5 square pyramids and edges with two equivalent RbBr6 pentagonal pyramids. There are a spread of Rb–Br bond distances ranging from 3.55–3.63 Å. In the second Rb1+ site, Rb1+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. There are two shorter (3.37 Å) and two longer (3.47 Å) Rb–Br bond lengths. There are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.65–2.67 Å. In the second W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one RbBr6 pentagonal pyramid and edges with four WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.61–2.66 Å. In the third W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share corners with two equivalent RbBr6 pentagonal pyramids and edges with four WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.64–2.67 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three W2+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three W2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the fourth Br1- site, Br1- is bonded in a 12-coordinate geometry to three W2+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one W2+ atom. In the sixth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one W2+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one W2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCS(OF)3 by Materials Project

RbCS(OF)3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one RbCS(OF)3 sheet oriented in the (0, 0, 1) direction. Rb1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.90–3.50 Å. The Rb–F bond length is 3.21 Å. C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.37 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one S4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2PH3SeO8 by Materials Project

Rb2PH3SeO8 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 2.92–3.43 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 2.91–3.24 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 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 (1.58 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.72 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one H1+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one H1+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one H1+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2U2Mo3O16 by Materials Project

Rb2U2Mo3O16 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.58 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.41 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.44 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.41 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one Mo6+ 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 distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U6+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one U6+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U6+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U6+, and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one U6+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one U6+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom.

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