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DOE OSTI2020

Materials Data on RbIn(PO4)2 by Materials Project

RbIn(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.27 Å. In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.22 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Rb, one In, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to one Rb, one In, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one In, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Rb, one In, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Rb, one In, and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one In and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Rb and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSn by Materials Project

RbSn crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to eight equivalent Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.94–4.00 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.89–4.04 Å. Sn is bonded in a 10-coordinate geometry to seven Rb and three equivalent Sn atoms. There are one shorter (3.00 Å) and two longer (3.01 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPb by Materials Project

RbPb crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to eight equivalent Pb atoms. There are a spread of Rb–Pb bond distances ranging from 4.02–4.08 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent Pb atoms. There are a spread of Rb–Pb bond distances ranging from 3.92–4.06 Å. Pb is bonded in a 10-coordinate geometry to seven Rb and three equivalent Pb atoms. There are one shorter (3.15 Å) and two longer (3.17 Å) Pb–Pb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Cu5Cl9 by Materials Project

Rb4Cu5Cl9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.25–3.86 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.33–3.97 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.37–3.75 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.27–3.89 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.30–3.87 Å. In the sixth Rb1+ site, Rb1+ is bonded to seven Cl1- atoms to form distorted RbCl7 pentagonal bipyramids that share corners with two equivalent CuCl4 trigonal pyramids. There are a spread of Rb–Cl bond distances ranging from 3.43–3.69 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.80 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.31–3.74 Å. There are ten inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Cl1- atoms. There are one shorter (2.23 Å) and two longer (2.30 Å) Cu–Cl bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form distorted CuCl4 trigonal pyramids that share corners with two equivalent RbCl7 pentagonal bipyramids. There are a spread of Cu–Cl bond distances ranging from 2.28–2.79 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal pyramidal geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.28–2.75 Å. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.22–2.36 Å. In the fifth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.25–2.31 Å. In the sixth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.21–2.31 Å. In the seventh Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.26–3.08 Å. In the eighth Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.23–2.50 Å. In the ninth Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.12–3.17 Å. In the tenth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.13–3.05 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to two Rb1+ and two Cu1+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Rb1+ and two Cu1+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Cu1+ atom. In the eighth Cl1- site, Cl1- is bonded to four Rb1+ and one Cu1+ atom to form distorted edge-sharing ClRb4Cu trigonal bipyramids. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Rb1+ and three Cu1+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Rb1+ and three Cu1+ atoms. In the eleventh Cl1- site, Cl1- is bonded to four Rb1+ and one Cu1+ atom to form distorted edge-sharing ClRb4Cu trigonal bipyramids. In the twelfth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Rb1+ and one Cu1+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Rb1+ and three Cu1+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Rb1+ and three Cu1+ atoms. In the seventeenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Rb1+ and two Cu1+ atoms. In the eighteenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Rb1+ and two Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Th(PSe3)3 by Materials Project

Rb2Th(PSe3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.58–3.94 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–4.10 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–4.11 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.63–4.10 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.62–4.16 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.49–4.24 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–4.12 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.56–3.91 Å. There are four inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.01–3.26 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.02–3.26 Å. In the third Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.00–3.28 Å. In the fourth Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.00–3.28 Å. There are twelve inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.24 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.26 Å. In the third P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.26 Å. In the fourth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.23 Å. In the fifth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.28 Å. In the sixth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.23 Å. In the seventh P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.28 Å. In the eighth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.28 Å. In the ninth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.24 Å. In the tenth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.29 Å. In the eleventh P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.28 Å. In the twelfth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.29 Å. There are thirty-six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, one Th4+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the tenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the twelfth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the thirteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the fourteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the fifteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P4+ atom. In the eighteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the nineteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, one Th4+, and one P4+ atom. In the twentieth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P4+ atom. In the twenty-first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, one Th4+, and one P4+ atom. In the twenty-second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P4+ atom. In the twenty-third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, one Th4+, and one P4+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Rb1+ and one P4+ atom. In the twenty-fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the twenty-sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the twenty-seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the twenty-eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the twenty-ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rb1+ and one P4+ atom. In the thirtieth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, one Th4+, and one P4+ atom. In the thirty-first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, one Th4+, and one P4+ atom. In the thirty-second Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P4+ atom. In the thirty-third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the thirty-fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P4+ atom. In the thirty-fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the thirty-sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSO4F by Materials Project

RbSO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb is bonded in a 11-coordinate geometry to nine O and two equivalent F atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.39 Å. There are one shorter (3.14 Å) and one longer (3.28 Å) Rb–F bond lengths. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.68 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three equivalent Rb and one S atom. In the second O site, O is bonded in a single-bond geometry to three equivalent Rb and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one S atom. In the fourth O site, O is bonded in a distorted water-like geometry to one Rb, one S, and one F atom. The O–F bond length is 1.50 Å. F is bonded in a distorted single-bond geometry to two equivalent Rb and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTeNO3F4 by Materials Project

RbNTeO3F4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to three O2- and eight F1- atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.54 Å. There are a spread of Rb–F bond distances ranging from 2.98–3.42 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to three O2- and eight F1- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.41 Å. There are a spread of Rb–F bond distances ranging from 2.97–3.45 Å. In the third Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to three O2- and eight F1- atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.35 Å. There are a spread of Rb–F bond distances ranging from 2.95–3.22 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to three O2- and eight F1- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.38 Å. There are a spread of Rb–F bond distances ranging from 2.90–3.23 Å. There are four 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 1.24–1.32 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 1.24–1.32 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 1.24–1.30 Å. In the fourth 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 1.24–1.32 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.91–2.02 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.92–2.02 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.92–2.02 Å. In the fourth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Te–O bond length is 2.39 Å. There are a spread of Te–F bond distances ranging from 1.92–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted 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 single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one N5+, and one Te4+ atom. There are sixteen 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 1-coordinate geometry to two Rb1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Te4+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Te4+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Te4+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to two Rb1+ and one Te4+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Te4+ atom. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Te4+ atom. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Te4+ atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4TmI6 by Materials Project

Rb4TmI6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight equivalent I atoms. There are a spread of Rb–I bond distances ranging from 3.78–4.02 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent I atoms. All Rb–I bond lengths are 3.66 Å. Tm is bonded in an octahedral geometry to six equivalent I atoms. All Tm–I bond lengths are 3.08 Å. I is bonded to five Rb and one Tm atom to form a mixture of distorted face, edge, and corner-sharing IRb5Tm octahedra. The corner-sharing octahedra tilt angles range from 0–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Bi by Materials Project

Rb3Bi is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 1-coordinate geometry to four equivalent Bi atoms. There are one shorter (3.84 Å) and three longer (4.25 Å) Rb–Bi bond lengths. In the second Rb site, Rb is bonded in a trigonal planar geometry to three equivalent Bi atoms. All Rb–Bi bond lengths are 3.78 Å. Bi is bonded in a 5-coordinate geometry to eleven Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2EuGa(SiO3)4 by Materials Project

Rb2EuGa(SiO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.96–3.40 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 2.98–3.42 Å. In the third 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 2.90–3.64 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.35 Å. In the fifth 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 2.96–3.39 Å. In the sixth 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 2.91–3.18 Å. In the seventh 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 2.91–3.17 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.18 Å. There are four inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, corners with five SiO4 tetrahedra, edges with two equivalent EuO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.31–2.82 Å. In the second Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, corners with five SiO4 tetrahedra, edges with two equivalent EuO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.31–2.80 Å. In the third Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, corners with five SiO4 tetrahedra, edges with two equivalent EuO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.31–2.80 Å. In the fourth Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, corners with five SiO4 tetrahedra, edges with two equivalent EuO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.32–2.80 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one EuO7 pentagonal bipyramid and corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.86 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one EuO7 pentagonal bipyramid and corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.85 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one EuO7 pentagonal bipyramid and corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.86 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one EuO7 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 sixteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two 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 second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two 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 third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two EuO7 pentagonal bipyramids and corners with two SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two EuO7 pentagonal bipyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO7 pentagonal bipyramid, a cornercorner with one GaO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one EuO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO7 pentagonal bipyramid, a cornercorner with one GaO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one EuO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO7 pentagonal bipyramid, a cornercorner with one GaO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one EuO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two EuO7 pentagonal bipyramids and corners with two SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two GaO4 tetrahedra and corners with two SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two 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 eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two EuO7 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 twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO7 pentagonal bipyramid, a cornercorner with one GaO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one EuO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two EuO7 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 fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two EuO7 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 fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two EuO7 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 sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two EuO7 pentagonal bipyramids and corners with two SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Eu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Eu3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two Eu3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ga3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ga3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Ga3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Eu3+, one Ga3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one Eu3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two Eu3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Ga3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Eu3+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ga3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ga3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ga3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ga3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Si4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Eu3+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Eu3+, one Ga3+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ga3+, and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ga3+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degree

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRb2Mo(OF)3 by Materials Project

Rb2KMoO3F3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to six O2- and six F1- atoms. There are a spread of Rb–O bond distances ranging from 3.06–3.52 Å. There are a spread of Rb–F bond distances ranging from 3.17–3.34 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- and six F1- atoms to form distorted RbO6F6 cuboctahedra that share corners with twelve RbO6F6 cuboctahedra, faces with two equivalent RbO6F6 cuboctahedra, faces with four KO3F3 octahedra, and faces with four MoO3F3 octahedra. There are a spread of Rb–O bond distances ranging from 3.07–3.48 Å. There are a spread of Rb–F bond distances ranging from 3.18–3.31 Å. In the third Rb1+ site, Rb1+ is bonded to six O2- and six F1- atoms to form distorted RbO6F6 cuboctahedra that share corners with four equivalent RbO6F6 cuboctahedra, faces with six RbO6F6 cuboctahedra, faces with four KO3F3 octahedra, and faces with four MoO3F3 octahedra. There are a spread of Rb–O bond distances ranging from 3.05–3.50 Å. There are a spread of Rb–F bond distances ranging from 3.17–3.29 Å. In the fourth Rb1+ site, Rb1+ is bonded to six O2- and six F1- atoms to form distorted RbO6F6 cuboctahedra that share corners with twelve RbO6F6 cuboctahedra, faces with four equivalent RbO6F6 cuboctahedra, faces with four KO3F3 octahedra, and faces with four MoO3F3 octahedra. There are a spread of Rb–O bond distances ranging from 3.08–3.50 Å. There are a spread of Rb–F bond distances ranging from 3.17–3.31 Å. There are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to three O2- and three F1- atoms to form KO3F3 octahedra that share corners with six MoO3F3 octahedra and faces with six RbO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are one shorter (2.72 Å) and two longer (2.74 Å) K–O bond lengths. There are two shorter (2.51 Å) and one longer (2.52 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded to three O2- and three F1- atoms to form KO3F3 octahedra that share corners with six MoO3F3 octahedra and faces with six RbO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of K–O bond distances ranging from 2.73–2.75 Å. There are one shorter (2.50 Å) and two longer (2.51 Å) K–F bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to three O2- and three F1- atoms to form MoO3F3 octahedra that share corners with six KO3F3 octahedra and faces with six RbO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There is one shorter (1.78 Å) and two longer (1.84 Å) Mo–O bond length. There are a spread of Mo–F bond distances ranging from 2.02–2.23 Å. In the second Mo6+ site, Mo6+ is bonded to three O2- and three F1- atoms to form MoO3F3 octahedra that share corners with six KO3F3 octahedra and faces with six RbO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There is one shorter (1.78 Å) and two longer (1.84 Å) Mo–O bond length. There are a spread of Mo–F bond distances ranging from 2.02–2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+, one K1+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+, one K1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+, one K1+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+, one K1+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+, one K1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+, one K1+, and one Mo6+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Rb1+, one K1+, and one Mo6+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four Rb1+, one K1+, and one Mo6+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to four Rb1+, one K1+, and one Mo6+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to four Rb1+, one K1+, and one Mo6+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to four Rb1+, one K1+, and one Mo6+ atom. In the sixth F1- site, F1- is bonded in a distorted linear geometry to four Rb1+, one K1+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2MnV2(ClO3)2 by Materials Project

Rb2V2Mn(O3Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.26 Å. There are two shorter (3.85 Å) and one longer (3.96 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.44 Å. There are one shorter (3.06 Å) and one longer (3.08 Å) Rb–Cl bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Rb–O bond distances ranging from 2.73–3.19 Å. The Rb–Cl bond length is 3.45 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.41 Å. There are a spread of Rb–Cl bond distances ranging from 3.11–3.72 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to three O2- and one Cl1- atom to form distorted corner-sharing VClO3 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–1.91 Å. The V–Cl bond length is 2.27 Å. In the second V5+ site, V5+ is bonded to three O2- and two Cl1- atoms to form a mixture of distorted corner and edge-sharing VCl2O3 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.92–2.17 Å. There are one shorter (2.32 Å) and one longer (2.34 Å) V–Cl bond lengths. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VClO3 tetrahedra, a cornercorner with one VCl2O3 trigonal bipyramid, and an edgeedge with one VCl2O3 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VClO3 tetrahedra and a cornercorner with one MnO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.87 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.63–1.89 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Mn–O bond distances ranging from 1.96–2.71 Å. The Mn–Cl bond length is 2.43 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one V5+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two V5+ and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Mn2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two V5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and two V5+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to three Rb1+ and one Mn2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Rb1+ and one V5+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and one V5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rb1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8W13O43 by Materials Project

Rb8W13O43 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.68 Å) and one longer (2.97 Å) Rb–O bond lengths. 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 2.84–3.37 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one O2- atom. The Rb–O bond length is 2.67 Å. In the fourth 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 2.80–3.42 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one O2- atom. The Rb–O bond length is 2.69 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.46 Å. In the seventh 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 2.82–3.43 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.46 Å. There are thirteen inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with three WO6 octahedra and a cornercorner with one WO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of W–O bond distances ranging from 1.74–1.98 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with three WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of W–O bond distances ranging from 1.82–2.11 Å. In the third W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with two equivalent WO6 octahedra and corners with two WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of W–O bond distances ranging from 1.75–1.98 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.09 Å. In the fifth W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with two WO6 octahedra and corners with two WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of W–O bond distances ranging from 1.75–1.98 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with three WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of W–O bond distances ranging from 1.84–2.04 Å. In the seventh W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of W–O bond distances ranging from 1.88–2.18 Å. In the eighth W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with two WO6 octahedra and corners with two WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of W–O bond distances ranging from 1.75–1.98 Å. In the ninth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and a cornercorner with one WO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of W–O bond distances ranging from 1.77–2.11 Å. In the tenth W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of W–O bond distances ranging from 1.90–1.98 Å. In the eleventh W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of W–O bond distances ranging from 1.86–2.15 Å. In the twelfth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and a cornercorner with one WO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of W–O bond distances ranging from 1.77–2.15 Å. In the thirteenth W6+ site, W6+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share corners with three WO6 octahedra and a cornercorner with one WO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of W–O bond distances ranging from 1.75–1.97 Å. There are forty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one W6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one W6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one W6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one W6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one W6+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two W6+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two W6+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and one W6+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two W6+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fortieth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one W6+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the forty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Ge9(H3N)5 by Materials Project

Rb4(NH3)5(Ge)9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of thirty-six germanium molecules and two Rb4(NH3)5 sheets oriented in the (0, 0, 1) direction. In each Rb4(NH3)5 sheet, there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to four N3- and three H+0.47- atoms. There are a spread of Rb–N bond distances ranging from 3.09–3.41 Å. There are a spread of Rb–H bond distances ranging from 3.07–3.28 Å. In the second Rb1+ site, Rb1+ is bonded in a bent 150 degrees geometry to one N3- and one H+0.47- atom. The Rb–N bond length is 2.98 Å. The Rb–H bond length is 3.01 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to three N3- and four H+0.47- atoms. There are one shorter (3.18 Å) and two longer (3.25 Å) Rb–N bond lengths. There are a spread of Rb–H bond distances ranging from 3.04–3.24 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to one N3- and two H+0.47- atoms. The Rb–N bond length is 3.13 Å. There are one shorter (2.90 Å) and one longer (3.05 Å) Rb–H bond lengths. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to two Rb1+ and three H+0.47- atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Rb1+ and three H+0.47- atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Rb1+ and three H+0.47- atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal non-coplanar geometry to two Rb1+ and three H+0.47- atoms. All N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Rb1+ and three H+0.47- atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are fifteen inequivalent H+0.47- sites. In the first H+0.47- site, H+0.47- is bonded in a single-bond geometry to one Rb1+ and one N3- atom. In the second H+0.47- site, H+0.47- is bonded in a single-bond geometry to one N3- atom. In the third H+0.47- site, H+0.47- is bonded in a single-bond geometry to one Rb1+ and one N3- atom. In the fourth H+0.47- site, H+0.47- is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.47- site, H+0.47- is bonded in a single-bond geometry to one Rb1+ and one N3- atom. In the sixth H+0.47- site, H+0.47- is bonded in a single-bond geometry to one Rb1+ and one N3- atom. In the seventh H+0.47- site, H+0.47- is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.47- site, H+0.47- is bonded in a single-bond geometry to one Rb1+ and one N3- atom. In the ninth H+0.47- site, H+0.47- is bonded in a single-bond geometry to two Rb1+ and one N3- atom. In the tenth H+0.47- site, H+0.47- is bonded in a single-bond geometry to one N3- atom. In the eleventh H+0.47- site, H+0.47- is bonded in a single-bond geometry to one Rb1+ and one N3- atom. In the twelfth H+0.47- site, H+0.47- is bonded in a single-bond geometry to one N3- atom. In the thirteenth H+0.47- site, H+0.47- is bonded in a single-bond geometry to one N3- atom. In the fourteenth H+0.47- site, H+0.47- is bonded in a single-bond geometry to one Rb1+ and one N3- atom. In the fifteenth H+0.47- site, H+0.47- is bonded in a single-bond geometry to one Rb1+ and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6AlSb3 by Materials Project

Rb6AlSb3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to three equivalent Rb1+ and five Sb3- atoms. There are one shorter (3.82 Å) and two longer (3.87 Å) Rb–Rb bond lengths. There are a spread of Rb–Sb bond distances ranging from 3.99–4.01 Å. In the second Rb1+ site, Rb1+ is bonded to four Sb3- atoms to form distorted RbSb4 tetrahedra that share corners with two equivalent RbSb4 tetrahedra, corners with three equivalent RbRb3Sb4 trigonal pyramids, and edges with two equivalent RbSb4 tetrahedra. There are a spread of Rb–Sb bond distances ranging from 3.73–3.87 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four Sb3- atoms. There are a spread of Rb–Sb bond distances ranging from 3.92–3.98 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three equivalent Sb3- atoms. There are one shorter (3.88 Å) and two longer (3.97 Å) Rb–Sb bond lengths. In the fifth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three Sb3- atoms. There are two shorter (3.68 Å) and one longer (3.73 Å) Rb–Sb bond lengths. In the sixth Rb1+ site, Rb1+ is bonded to three equivalent Rb1+ and four Sb3- atoms to form distorted RbRb3Sb4 trigonal pyramids that share corners with three equivalent RbSb4 tetrahedra, edges with two equivalent RbRb3Sb4 trigonal pyramids, and faces with two equivalent RbRb3Sb4 trigonal pyramids. There are a spread of Rb–Sb bond distances ranging from 3.78–3.82 Å. Al3+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are a spread of Al–Sb bond distances ranging from 2.64–2.71 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 1-coordinate geometry to seven Rb1+ and one Al3+ atom. In the second Sb3- site, Sb3- is bonded in a 1-coordinate geometry to ten Rb1+ and one Al3+ atom. In the third Sb3- site, Sb3- is bonded in a 1-coordinate geometry to six Rb1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Mg by Materials Project

Rb3Mg crystallizes in the orthorhombic Imm2 space group. The structure is one-dimensional and consists of two Rb3Mg ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 2-coordinate geometry to two equivalent Mg atoms. Both Rb–Mg bond lengths are 4.00 Å. In the second Rb site, Rb is bonded in a 2-coordinate geometry to two equivalent Mg atoms. Both Rb–Mg bond lengths are 4.18 Å. Mg is bonded in a 6-coordinate geometry to six Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Co(SO7)2 by Materials Project

Rb2Co(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.34 Å. Co is bonded in an octahedral geometry to six O atoms. There is four shorter (1.78 Å) and two longer (1.79 Å) Co–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one S atom. In the third O site, O is bonded in a single-bond geometry to two equivalent Rb and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one Rb and one Co atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Rb and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Rb and one Co atom. In the seventh O site, O is bonded in a single-bond geometry to one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbVPO6 by Materials Project

RbVPO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.46 Å. V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.97 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Rb and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Rb and two equivalent V atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one V, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Rb, one V, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one P atom. In the sixth O site, O is bonded in a single-bond geometry to two equivalent Rb and one V atom.

36 MATERIALS SCIENCE↗