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Materials Data on Rb2PtI5O2 by Materials Project

Rb2PtO2I5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Rb is bonded in a 1-coordinate geometry to two equivalent O and four I atoms. There are one shorter (2.88 Å) and one longer (3.40 Å) Rb–O bond lengths. There are a spread of Rb–I bond distances ranging from 3.50–3.82 Å. Pt is bonded to six I atoms to form corner-sharing PtI6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Pt–I bond distances ranging from 2.67–3.23 Å. O is bonded in a 3-coordinate geometry to two equivalent Rb and one I atom. The O–I bond length is 1.84 Å. There are four inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Pt atom. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to one Pt and two equivalent O atoms. In the third I site, I is bonded in a 4-coordinate geometry to three equivalent Rb and one Pt atom. In the fourth I site, I is bonded in a distorted see-saw-like geometry to two equivalent Rb and two equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRb2CO3F by Materials Project

Rb2KCO3F crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five O2- and two equivalent F1- atoms to form distorted RbO5F2 pentagonal bipyramids that share corners with two equivalent RbO5F2 pentagonal bipyramids, corners with four equivalent KO5F2 pentagonal bipyramids, edges with two equivalent RbO5F2 pentagonal bipyramids, edges with four equivalent KO5F2 pentagonal bipyramids, and faces with four equivalent RbO5F2 pentagonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.95–3.10 Å. Both Rb–F bond lengths are 2.74 Å. In the second Rb1+ site, Rb1+ is bonded to five O2- and two equivalent F1- atoms to form distorted RbO5F2 pentagonal bipyramids that share corners with two equivalent KO5F2 pentagonal bipyramids, corners with four RbO5F2 pentagonal bipyramids, edges with two equivalent KO5F2 pentagonal bipyramids, edges with four RbO5F2 pentagonal bipyramids, faces with two equivalent RbO5F2 pentagonal bipyramids, and faces with two equivalent KO5F2 pentagonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.94–3.10 Å. There are one shorter (2.76 Å) and one longer (2.77 Å) Rb–F bond lengths. In the third Rb1+ site, Rb1+ is bonded to five O2- and two equivalent F1- atoms to form distorted RbO5F2 pentagonal bipyramids that share corners with six RbO5F2 pentagonal bipyramids, edges with six RbO5F2 pentagonal bipyramids, and faces with four equivalent KO5F2 pentagonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.94–3.10 Å. Both Rb–F bond lengths are 2.73 Å. K1+ is bonded to five O2- and two equivalent F1- atoms to form distorted KO5F2 pentagonal bipyramids that share corners with two equivalent KO5F2 pentagonal bipyramids, corners with four RbO5F2 pentagonal bipyramids, edges with two equivalent KO5F2 pentagonal bipyramids, edges with four RbO5F2 pentagonal bipyramids, and faces with four RbO5F2 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.90–3.13 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) K–F bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, two equivalent K1+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, two equivalent K1+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+, one K1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, two equivalent K1+, and one C4+ atom. F1- is bonded to four Rb1+ and two equivalent K1+ atoms to form corner-sharing FK2Rb4 octahedra. The corner-sharing octahedra tilt angles range from 22–24°.

36 MATERIALS SCIENCE↗
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Materials Data on RbCe(ClO)4 by Materials Project

RbCe(OCl)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to four O and four equivalent Cl atoms. There are two shorter (3.39 Å) and two longer (3.47 Å) Rb–O bond lengths. There are two shorter (3.26 Å) and two longer (3.66 Å) Rb–Cl bond lengths. Ce is bonded in a 8-coordinate geometry to four O and four Cl atoms. There are two shorter (2.35 Å) and two longer (2.41 Å) Ce–O bond lengths. There are two shorter (2.72 Å) and two longer (2.96 Å) Ce–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Rb, one Ce, and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a distorted water-like geometry to one Rb, one Ce, and one Cl atom. The O–Cl bond length is 1.66 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one Ce and one O atom. In the second Cl site, Cl is bonded in a trigonal planar geometry to two equivalent Rb and one Ce atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb6CuAgO4 by Materials Project

Rb6AgCuO4 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.96–3.09 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.06 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.11 Å. In the fourth Rb1+ site, Rb1+ is bonded to four O2- atoms to form corner-sharing RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.90–3.10 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.67–3.36 Å. Ag1+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.04 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.83 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3Bi2S2(ClO2)5 by Materials Project

Rb3Bi2S2(O2Cl)5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.49 Å. There are a spread of Rb–Cl bond distances ranging from 3.53–3.64 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.37 Å. There are a spread of Rb–Cl bond distances ranging from 3.49–3.74 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Rb–O bond distances ranging from 3.06–3.47 Å. There are a spread of Rb–Cl bond distances ranging from 3.42–3.80 Å. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in a 8-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.44–2.82 Å. There are a spread of Bi–Cl bond distances ranging from 2.57–2.97 Å. In the second Bi5+ site, Bi5+ is bonded in a 8-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.45–2.79 Å. There are a spread of Bi–Cl bond distances ranging from 2.57–3.09 Å. There are two 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 1.49–1.52 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 1.49–1.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Bi5+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Bi5+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Bi5+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Bi5+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two Bi5+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Bi5+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Bi5+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Bi5+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Rb1+ and one O2- atom. The O–O bond length is 1.24 Å. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and one O2- atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Rb1+ and one Bi5+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Rb1+ and one Bi5+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Rb1+ and two Bi5+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Rb1+ and one Bi5+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Rb1+ and one Bi5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Dy by Materials Project

Rb3Dy is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Dy atoms to form distorted RbRb8Dy4 cuboctahedra that share corners with four equivalent DyRb12 cuboctahedra, corners with fourteen equivalent RbRb8Dy4 cuboctahedra, edges with six equivalent DyRb12 cuboctahedra, edges with twelve equivalent RbRb8Dy4 cuboctahedra, faces with four equivalent DyRb12 cuboctahedra, and faces with sixteen equivalent RbRb8Dy4 cuboctahedra. There are a spread of Rb–Rb bond distances ranging from 4.39–4.69 Å. There are two shorter (4.51 Å) and two longer (4.54 Å) Rb–Dy bond lengths. Dy is bonded to twelve equivalent Rb atoms to form DyRb12 cuboctahedra that share corners with six equivalent DyRb12 cuboctahedra, corners with twelve equivalent RbRb8Dy4 cuboctahedra, edges with eighteen equivalent RbRb8Dy4 cuboctahedra, faces with eight equivalent DyRb12 cuboctahedra, and faces with twelve equivalent RbRb8Dy4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Th by Materials Project

Rb3Th is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Th atoms to form distorted RbRb8Th4 cuboctahedra that share corners with twelve equivalent RbRb8Th4 cuboctahedra, edges with eight equivalent ThRb12 cuboctahedra, edges with sixteen equivalent RbRb8Th4 cuboctahedra, faces with four equivalent ThRb12 cuboctahedra, and faces with fourteen equivalent RbRb8Th4 cuboctahedra. All Rb–Rb bond lengths are 4.43 Å. All Rb–Th bond lengths are 4.43 Å. Th is bonded to twelve equivalent Rb atoms to form ThRb12 cuboctahedra that share corners with twelve equivalent ThRb12 cuboctahedra, edges with twenty-four equivalent RbRb8Th4 cuboctahedra, faces with six equivalent ThRb12 cuboctahedra, and faces with twelve equivalent RbRb8Th4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Sc2Si4(O2F)5 by Materials Project

Rb3Sc2Si4(O2F)5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to four equivalent O2- and six F1- atoms. There are two shorter (3.00 Å) and two longer (3.15 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 3.01–3.33 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to four O2- and six F1- atoms. There are two shorter (3.06 Å) and two longer (3.20 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.97–3.50 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to three O2- and two equivalent F1- atoms. There are two shorter (3.01 Å) and one longer (3.13 Å) Rb–O bond lengths. Both Rb–F bond lengths are 2.87 Å. Sc3+ is bonded to two O2- and four F1- atoms to form ScO2F4 octahedra that share corners with three equivalent ScO2F4 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are one shorter (2.04 Å) and one longer (2.07 Å) Sc–O bond lengths. There are a spread of Sc–F bond distances ranging from 2.02–2.11 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO2F4 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO2F4 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sc3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Sc3+, and one Si4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Rb1+ and two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Rb1+ and two equivalent Sc3+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two Rb1+ and two equivalent Sc3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Sc3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRbMg6 by Materials Project

CsRbMg6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to two equivalent Rb and eight Mg atoms. Both Cs–Rb bond lengths are 3.19 Å. There are a spread of Cs–Mg bond distances ranging from 4.10–4.32 Å. Rb is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms. There are two shorter (4.06 Å) and four longer (4.15 Å) Rb–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to one Cs and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.38 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, two equivalent Rb, and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.23 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms. Both Mg–Mg bond lengths are 3.19 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLa(ClO)4 by Materials Project

RbLa(OCl)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to four O and four equivalent Cl atoms. There are two shorter (3.34 Å) and two longer (3.51 Å) Rb–O bond lengths. There are two shorter (3.20 Å) and two longer (3.59 Å) Rb–Cl bond lengths. La is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both La–O bond lengths are 2.39 Å. There are two shorter (2.76 Å) and two longer (3.07 Å) La–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Rb, one La, and one Cl atom. The O–Cl bond length is 1.67 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.24 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one La and one O atom. In the second Cl site, Cl is bonded in a trigonal planar geometry to two equivalent Rb and one La atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Lu by Materials Project

Rb3Lu is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Lu atoms to form distorted RbRb8Lu4 cuboctahedra that share corners with twelve equivalent RbRb8Lu4 cuboctahedra, edges with eight equivalent LuRb12 cuboctahedra, edges with sixteen equivalent RbRb8Lu4 cuboctahedra, faces with four equivalent LuRb12 cuboctahedra, and faces with fourteen equivalent RbRb8Lu4 cuboctahedra. All Rb–Rb bond lengths are 4.54 Å. All Rb–Lu bond lengths are 4.54 Å. Lu is bonded to twelve equivalent Rb atoms to form LuRb12 cuboctahedra that share corners with twelve equivalent LuRb12 cuboctahedra, edges with twenty-four equivalent RbRb8Lu4 cuboctahedra, faces with six equivalent LuRb12 cuboctahedra, and faces with twelve equivalent RbRb8Lu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Mn(Cl2O)2 by Materials Project

Rb2Mn(OCl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to two equivalent O and eight Cl atoms. There are one shorter (3.18 Å) and one longer (3.55 Å) Rb–O bond lengths. There are a spread of Rb–Cl bond distances ranging from 3.37–3.69 Å. Mn is bonded in a distorted octahedral geometry to two equivalent O and four Cl atoms. Both Mn–O bond lengths are 1.73 Å. All Mn–Cl bond lengths are 2.37 Å. O is bonded in a single-bond geometry to two equivalent Rb and one Mn atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to four equivalent Rb and one Mn atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Rb and one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2InCl5O by Materials Project

Rb2InOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Rb–Cl bond distances ranging from 3.32–3.78 Å. In is bonded in a 6-coordinate geometry to one O and five Cl atoms. The In–O bond length is 2.18 Å. There are a spread of In–Cl bond distances ranging from 2.46–2.82 Å. O is bonded in a single-bond geometry to one In and one Cl atom. The O–Cl bond length is 2.39 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Rb, one In, and one O atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Rb and one In atom. In the third Cl site, Cl is bonded to four equivalent Rb and one In atom to form distorted edge-sharing ClRb4In square pyramids. In the fourth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rb and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHfMg30O31 by Materials Project

RbMg30HfO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb is bonded to six O atoms to form RbO6 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 octahedral tilt angles are 0°. There are one shorter (2.42 Å) and five longer (2.43 Å) Rb–O bond lengths. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent RbO6 octahedra, corners with two equivalent HfO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.92–2.26 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.92–2.25 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with two equivalent 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 octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.92–2.23 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.13 Å) and two longer (2.21 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.20 Å. In the sixth 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 MgO5 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 2.14–2.23 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, an edgeedge with one HfO6 octahedra, edges with seven MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Mg–O bond distances ranging from 2.15–2.22 Å. In the eighth 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 2–4°. There are two shorter (2.16 Å) and four longer (2.19 Å) Mg–O bond lengths. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, an edgeedge with one RbO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Mg–O bond distances ranging from 2.15–2.23 Å. In the tenth 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 2.11–2.24 Å. In the eleventh 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 RbO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.13–2.23 Å. In the twelfth 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 2.11–2.24 Å. In the thirteenth 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 RbO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mg–O bond distances ranging from 2.14–2.22 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, an edgeedge with one HfO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Mg–O bond distances ranging from 2.13–2.25 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mg–O bond distances ranging from 2.14–2.23 Å. In the sixteenth 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 MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.11–2.23 Å. Hf is bonded to six O atoms to form HfO6 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 octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.13 Å) Hf–O bond lengths. There are seventeen inequivalent O sites. In the first O site, O is bonded to one Rb and five Mg atoms to form a mixture of edge and corner-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh 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 0–3°. In the eighth 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 2–5°. In the ninth 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 tenth O site, O is bonded to one Rb and five Mg atoms to form distorted ORbMg5 octahedra that share corners with six OHfMg5 octahedra and edges with eleven ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the eleventh 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 twelfth 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 0–8°. In the thirteenth 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°. In the fourteenth O site, O is bonded to one Rb and five Mg atoms to form distorted ORbMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the sixteenth 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 0–7°. In the seventeenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Sn(SO)4 by Materials Project

Rb4Sn(SO)4 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 4-coordinate geometry to three S and one O2- atom. There are a spread of Rb–S bond distances ranging from 3.17–3.36 Å. The Rb–O bond length is 2.82 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- atom. The Rb–O bond length is 2.74 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to one S and five O2- atoms. The Rb–S bond length is 3.33 Å. There are a spread of Rb–O bond distances ranging from 2.74–3.33 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.12 Å. Sn4+ is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of Sn–S bond distances ranging from 2.40–2.56 Å. There are four inequivalent S sites. In the first S site, S is bonded in a distorted single-bond geometry to one Rb1+, one Sn4+, and one O2- atom. The S–O bond length is 1.61 Å. In the second S site, S is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one Sn4+ atom. In the third S site, S is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.52 Å) S–O bond length. In the fourth S site, S is bonded in a distorted single-bond geometry to two Rb1+, one Sn4+, and one O2- atom. The S–O bond length is 1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one S atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to three Rb1+ and one S atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one S atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Tm by Materials Project

Rb3Tm is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Tm atoms to form distorted RbRb8Tm4 cuboctahedra that share corners with twelve equivalent RbRb8Tm4 cuboctahedra, edges with eight equivalent TmRb12 cuboctahedra, edges with sixteen equivalent RbRb8Tm4 cuboctahedra, faces with four equivalent TmRb12 cuboctahedra, and faces with fourteen equivalent RbRb8Tm4 cuboctahedra. All Rb–Rb bond lengths are 4.54 Å. All Rb–Tm bond lengths are 4.54 Å. Tm is bonded to twelve equivalent Rb atoms to form TmRb12 cuboctahedra that share corners with twelve equivalent TmRb12 cuboctahedra, edges with twenty-four equivalent RbRb8Tm4 cuboctahedra, faces with six equivalent TmRb12 cuboctahedra, and faces with twelve equivalent RbRb8Tm4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg6Zr by Materials Project

RbMg6Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to twelve Mg atoms to form RbMg12 cuboctahedra that share corners with six equivalent RbMg12 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, and faces with six equivalent ZrMg12 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.35–3.42 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Zr atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.30 Å. There are one shorter (3.36 Å) and one longer (3.40 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Zr atoms. All Mg–Mg bond lengths are 3.26 Å. Both Mg–Zr bond lengths are 3.43 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Zr atoms. There are one shorter (3.17 Å) and one longer (3.22 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.20 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.22 Å. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with six equivalent ZrMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with six equivalent RbMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRb3 by Materials Project

CsRb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Rb atoms to form a mixture of face and corner-sharing CsRb12 cuboctahedra. There are six shorter (5.14 Å) and six longer (5.19 Å) Cs–Rb bond lengths. Rb is bonded in a 4-coordinate geometry to four equivalent Cs and six equivalent Rb atoms. There are four shorter (5.09 Å) and two longer (5.12 Å) Rb–Rb bond lengths.

36 MATERIALS SCIENCE↗