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Materials Data on RbTmI3 by Materials Project

RbTmI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Rb–I bond distances ranging from 3.73–4.12 Å. Tm is bonded to six I atoms to form corner-sharing TmI6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are two shorter (3.06 Å) and four longer (3.07 Å) Tm–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three equivalent Rb and two equivalent Tm atoms. In the second I site, I is bonded in a distorted square co-planar geometry to two equivalent Rb and two equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Te8O23 by Materials Project

Rb4Te8O23 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.33 Å. In the second 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 3.05–3.41 Å. In the third 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 2.93–3.42 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 3.07–3.36 Å. There are eight inequivalent Te+5.25+ sites. In the first Te+5.25+ site, Te+5.25+ is bonded to five O2- atoms to form corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Te–O bond distances ranging from 1.85–2.25 Å. In the second Te+5.25+ site, Te+5.25+ is bonded to five O2- atoms to form corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Te–O bond distances ranging from 1.94–2.22 Å. In the third Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with five TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Te–O bond distances ranging from 1.99–2.62 Å. In the fourth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four TeO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.95–2.01 Å. In the fifth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Te–O bond distances ranging from 1.89–2.01 Å. In the sixth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with five TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. In the seventh Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Te–O bond distances ranging from 1.90–2.02 Å. In the eighth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of Te–O bond distances ranging from 1.90–2.02 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Te+5.25+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent Te+5.25+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Te+5.25+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two equivalent Te+5.25+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Te+5.25+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Te+5.25+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb7GdFe6(P4O17)2 by Materials Project

Rb7GdFe6(P4O17)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.49 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.51 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.11 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 2.85–3.18 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.28–2.36 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.19 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Fe–O bond distances ranging from 1.93–2.00 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.01 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GdO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GdO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Gd3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Gd3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Gd3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Sb2O5 by Materials Project

Rb4Sb2O5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.88 Å) and four longer (2.97 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.97 Å) and two longer (3.45 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.89 Å) and four longer (3.03 Å) Rb–O bond lengths. In the fourth Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 pentagonal pyramids that share corners with two equivalent SbO4 tetrahedra and edges with two equivalent RbO6 pentagonal pyramids. There are two shorter (2.87 Å) and four longer (3.02 Å) Rb–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to four O2- atoms to form SbO4 tetrahedra that share corners with two equivalent RbO6 pentagonal pyramids and corners with two equivalent SbO4 tetrahedra. There are two shorter (1.94 Å) and two longer (2.12 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a water-like geometry to two equivalent O2- atoms. Both Sb–O bond lengths are 1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Rb1+ and one Sb3+ atom to form a mixture of distorted edge, face, and corner-sharing ORb5Sb octahedra. The corner-sharing octahedra tilt angles range from 41–68°. In the second O2- site, O2- is bonded to five Rb1+ and one Sb3+ atom to form a mixture of distorted edge, face, and corner-sharing ORb5Sb octahedra. The corner-sharing octahedra tilt angles range from 41–69°. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Rb1+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg30BO31 by Materials Project

RbMg30BO31 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Rb is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.44 Å) and one longer (2.70 Å) Rb–O bond lengths. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.95–2.21 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four equivalent MgO6 octahedra, corners with four equivalent MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are one shorter (2.00 Å) and four longer (2.19 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.06–2.20 Å. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 1.98–2.39 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with eight MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.11–2.23 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. In the seventh Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Mg–O bond distances ranging from 1.97–2.17 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Mg–O bond distances ranging from 2.09–2.27 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 Å. In the tenth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mg–O bond distances ranging from 2.06–2.30 Å. B is bonded in a single-bond geometry to five O atoms. There is one shorter (1.37 Å) and four longer (2.22 Å) B–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to five Mg atoms to form a mixture of corner and edge-sharing OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 9–82°. In the third O site, O is bonded to one Rb and five Mg atoms to form a mixture of distorted corner and edge-sharing ORbMg5 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O site, O is bonded in a distorted single-bond geometry to five Mg and one B atom. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with ten OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 0–11°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eighth O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with six OMg5B octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–23°. In the ninth O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with six OMg5B octahedra, a cornercorner with one OMg5 square pyramid, and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–23°. In the tenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5B octahedra, edges with ten OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbEu3 by Materials Project

RbEu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded in a body-centered cubic geometry to fourteen Eu atoms. There are eight shorter (4.22 Å) and six longer (4.87 Å) Rb–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Eu atoms. All Eu–Eu bond lengths are 4.22 Å. In the second Eu site, Eu is bonded in a distorted body-centered cubic geometry to six equivalent Rb and eight equivalent Eu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbDyI3 by Materials Project

RbDyI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight I atoms. There are six shorter (3.74 Å) and two longer (4.03 Å) Rb–I bond lengths. Dy is bonded to six I atoms to form a mixture of edge and corner-sharing DyI6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are four shorter (3.11 Å) and two longer (3.12 Å) Dy–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three equivalent Rb and two equivalent Dy atoms. In the second I site, I is bonded in a 4-coordinate geometry to two equivalent Rb and two equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4V2S4O19 by Materials Project

Rb4V2S4O19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.36 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 2.95–3.36 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.33 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.53 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.05 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.46 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.61 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.60 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one V5+, and one S6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two Rb1+, one V5+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one V5+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one V5+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one V5+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Rb1+, one V5+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one V5+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2In3F11 by Materials Project

Rb2In3F11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.93–3.01 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.96–3.40 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.94–3.46 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.94–3.44 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to seven F1- atoms to form InF7 pentagonal bipyramids that share a cornercorner with one InF6 octahedra, corners with two equivalent InF7 pentagonal bipyramids, and edges with two equivalent InF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of In–F bond distances ranging from 2.10–2.23 Å. In the second In3+ site, In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent InF6 octahedra and corners with two InF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of In–F bond distances ranging from 2.05–2.17 Å. In the third In3+ site, In3+ is bonded to seven F1- atoms to form InF7 pentagonal bipyramids that share a cornercorner with one InF6 octahedra, corners with two equivalent InF7 pentagonal bipyramids, and edges with two equivalent InF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of In–F bond distances ranging from 2.10–2.22 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Rb1+ and two equivalent In3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent In3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent In3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent In3+ atoms. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Rb1+ and two equivalent In3+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent In3+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two In3+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two In3+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent In3+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent In3+ atoms. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to four Rb1+ and one In3+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one In3+ atom. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent In3+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CrBrCl3 by Materials Project

Rb2CrCl3Br is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Aea2 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 one Br1- and eight Cl1- atoms. The Rb–Br bond length is 3.45 Å. There are a spread of Rb–Cl bond distances ranging from 3.39–3.63 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to four equivalent Br1- and five Cl1- atoms. All Rb–Br bond lengths are 3.63 Å. There are three shorter (3.46 Å) and two longer (3.47 Å) Rb–Cl bond lengths. Cr2+ is bonded to one Br1- and five Cl1- atoms to form corner-sharing CrBrCl5 octahedra. The corner-sharing octahedral tilt angles are 1°. The Cr–Br bond length is 2.63 Å. There are three shorter (2.46 Å) and two longer (2.66 Å) Cr–Cl bond lengths. Br1- is bonded to five Rb1+ and one Cr2+ atom to form distorted BrRb5Cr octahedra that share corners with four equivalent BrRb5Cr octahedra, corners with thirteen ClRb5Cr octahedra, edges with four equivalent BrRb5Cr octahedra, edges with four equivalent ClRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Rb1+ and one Cr2+ atom to form distorted ClRb5Cr octahedra that share a cornercorner with one BrRb5Cr octahedra, corners with sixteen ClRb5Cr octahedra, edges with four equivalent BrRb5Cr octahedra, edges with four equivalent ClRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second Cl1- site, Cl1- is bonded to four Rb1+ and two equivalent Cr2+ atoms to form distorted ClRb4Cr2 octahedra that share corners with six equivalent BrRb5Cr octahedra, corners with eight ClRb5Cr octahedra, edges with two equivalent ClRb4Cr2 octahedra, faces with two equivalent BrRb5Cr octahedra, and faces with six ClRb5Cr octahedra. The corner-sharing octahedra tilt angles range from 1–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Mo(SO)2 by Materials Project

Rb2Mo(SO)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to six S2- and two O2- atoms. There are a spread of Rb–S bond distances ranging from 3.42–3.86 Å. There are one shorter (2.95 Å) and one longer (3.08 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to five S2- and four O2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.97 Å. There are a spread of Rb–O bond distances ranging from 2.94–3.36 Å. Mo6+ is bonded in a tetrahedral geometry to two S2- and two O2- atoms. There are one shorter (2.24 Å) and one longer (2.25 Å) Mo–S bond lengths. There is one shorter (1.77 Å) and one longer (1.78 Å) Mo–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Rb1+ and one Mo6+ atom to form a mixture of distorted corner and edge-sharing SRb5Mo octahedra. The corner-sharing octahedra tilt angles range from 10–40°. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one Mo6+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSnF3 by Materials Project

RbSnF3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.91–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.88–3.37 Å. In the third 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 2.85–3.01 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.80–3.40 Å. There are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.06–2.52 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.08–2.55 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.11–2.29 Å. In the fourth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.09–2.29 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Rb1+ and one Sn2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Rb1+ and two Sn2+ atoms. In the third F1- site, F1- is bonded in a distorted tetrahedral geometry to two Rb1+ and two Sn2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Rb1+ and two Sn2+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to four Rb1+ and one Sn2+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sn2+ atom. In the seventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two Sn2+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to four Rb1+ and one Sn2+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sn2+ atom. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sn2+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Sn2+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4N2O7 by Materials Project

Rb4N2O7 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 distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.10 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with four equivalent RbO7 pentagonal bipyramids, edges with two equivalent RbO6 octahedra, and an edgeedge with one RbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 71°. There are a spread of Rb–O bond distances ranging from 2.83–3.19 Å. In the third Rb1+ site, Rb1+ is bonded to seven O2- atoms to form distorted RbO7 pentagonal bipyramids that share corners with four equivalent RbO6 octahedra, a cornercorner with one ORb3O tetrahedra, an edgeedge with one RbO6 octahedra, and edges with six equivalent RbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–88°. There are a spread of Rb–O bond distances ranging from 2.91–3.29 Å. In the fourth Rb1+ site, Rb1+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.77–3.13 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.39 Å) N–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Rb1+ atoms to form distorted ORb5 trigonal bipyramids that share corners with four equivalent ORb3O tetrahedra, corners with four equivalent ORb5 trigonal bipyramids, an edgeedge with one ORb3O tetrahedra, and edges with two equivalent ORb5 trigonal bipyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one N5+ atom. In the fifth O2- site, O2- is bonded to five Rb1+ atoms to form a mixture of distorted edge and corner-sharing ORb5 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three equivalent Rb1+ and one O2- atom to form distorted ORb3O tetrahedra that share a cornercorner with one RbO7 pentagonal bipyramid, corners with six equivalent ORb3O tetrahedra, corners with four equivalent ORb5 trigonal bipyramids, and an edgeedge with one ORb5 trigonal bipyramid. The O–O bond length is 1.39 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one N5+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2RuNCl5O3 by Materials Project

Rb2RuO2Cl5NO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four nitroxyl molecules and one Rb2RuO2Cl5 framework. In the Rb2RuO2Cl5 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to one O2- and eight Cl1- atoms. The Rb–O bond length is 3.09 Å. There are a spread of Rb–Cl bond distances ranging from 3.27–3.75 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to one O2- and seven Cl1- atoms. The Rb–O bond length is 2.95 Å. There are a spread of Rb–Cl bond distances ranging from 3.20–3.75 Å. Ru4+ is bonded in a distorted square pyramidal geometry to one O2- and four Cl1- atoms. The Ru–O bond length is 1.72 Å. There are a spread of Ru–Cl bond distances ranging from 2.37–2.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ru4+ and two equivalent Cl1- atoms. There are one shorter (3.26 Å) and one longer (3.34 Å) O–Cl bond lengths. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two Rb1+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Rb1+ and two equivalent O2- atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and one Ru4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Rb1+ and one Ru4+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and one Ru4+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Ru4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHfMg14O15 by Materials Project

RbMg14HfO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.60 Å) and two longer (2.73 Å) Rb–O bond lengths. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO5 square pyramids and edges with eight MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.17 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO5 square pyramids and edges with eight MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.10 Å. In the third Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with four equivalent MgO5 square pyramids, edges with four MgO6 octahedra, and edges with two equivalent HfO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mg–O bond distances ranging from 1.97–2.29 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with four MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.06–2.29 Å. In the fifth Mg site, Mg is bonded in a T-shaped geometry to three O atoms. There are one shorter (2.06 Å) and two longer (2.18 Å) Mg–O bond lengths. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.67 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with six MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mg–O bond distances ranging from 2.04–2.30 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent HfO5 trigonal bipyramids, edges with six MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.07–2.55 Å. In the ninth Mg site, Mg is bonded in a see-saw-like geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.39 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one HfO5 trigonal bipyramid, edges with six MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Mg–O bond distances ranging from 2.09–2.37 Å. Hf is bonded to five O atoms to form distorted HfO5 trigonal bipyramids that share corners with four MgO6 octahedra, corners with two equivalent HfO5 trigonal bipyramids, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 59–77°. There are a spread of Hf–O bond distances ranging from 2.01–2.14 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four Mg and one Hf atom. In the second O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OMg5 square pyramids, corners with two equivalent ORb2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. In the third O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OMg5 square pyramids, corners with two equivalent OHf2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. In the fourth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one OMg6 octahedra, corners with four equivalent OMg5 square pyramids, and edges with four OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 square pyramid, edges with four OMg6 octahedra, edges with four OMg5 square pyramids, and edges with two ORb2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the sixth O site, O is bonded to two equivalent Rb and three Mg atoms to form ORb2Mg3 trigonal bipyramids that share a cornercorner with one OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with four OHf2Mg3 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to three Mg and two equivalent Hf atoms to form distorted OHf2Mg3 trigonal bipyramids that share a cornercorner with one OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with four ORb2Mg3 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, a cornercorner with one ORb2Mg3 trigonal bipyramid, edges with six OMg6 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the ninth O site, O is bonded to six Mg atoms to form distorted OMg6 octahedra that share corners with four OMg6 octahedra, a cornercorner with one OHf2Mg3 trigonal bipyramid, edges with six OMg6 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–9°. In the tenth O site, O is bonded in a 5-coordinate geometry to one Rb, three Mg, and one Hf atom. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, edges with six OMg6 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–15°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHfMg30O31 by Materials Project

RbMg30HfO31 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Rb is bonded to five O atoms to form RbO5 square pyramids that share corners with four equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (2.45 Å) and one longer (2.54 Å) Rb–O bond lengths. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with two equivalent RbO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.93–2.26 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four equivalent MgO6 octahedra, a cornercorner with one RbO5 square pyramid, corners with four equivalent MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are one shorter (2.01 Å) and four longer (2.26 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.10–2.21 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.16 Å) and two longer (2.18 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one RbO5 square pyramid, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Mg–O bond distances ranging from 2.14–2.23 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.16–2.20 Å. In the seventh Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one RbO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Mg–O bond distances ranging from 2.11–2.22 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.23 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one RbO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.25 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–O bond distances ranging from 2.10–2.13 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OMg6 octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O site, O is bonded to one Rb and five Mg atoms to form a mixture of corner and edge-sharing ORbMg5 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O site, O is bonded to five Mg and one Hf atom to form a mixture of corner and edge-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eighth O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the ninth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the tenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbO2 by Materials Project

RbO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb is bonded to six O atoms to form a mixture of edge and corner-sharing RbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.90 Å) and two longer (2.99 Å) Rb–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Rb atoms. In the second O site, O is bonded in a square co-planar geometry to four equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb7DyFe6(P4O17)2 by Materials Project

Rb7DyFe6(P4O17)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.45 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.55 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.66 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 2.85–3.19 Å. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.25–2.32 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.02 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one DyO6 octahedra and corners with three FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one DyO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–53°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one DyO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Dy3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Dy3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one Dy3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗