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Materials Data on RbMg6BO7 by Materials Project

RbMg6BO7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Rb is bonded to six O atoms to form RbO6 octahedra that share corners with four equivalent RbO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are four shorter (2.51 Å) and two longer (2.59 Å) Rb–O bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with five MgO5 square pyramids, edges with four equivalent RbO6 octahedra, and edges with four equivalent MgO6 octahedra. There are one shorter (1.98 Å) and four longer (2.51 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with five MgO5 square pyramids and edges with four equivalent MgO6 octahedra. There are one shorter (1.99 Å) and four longer (2.51 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.90–2.58 Å. In the fourth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four equivalent MgO6 octahedra, edges with two equivalent RbO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–26°. There are a spread of Mg–O bond distances ranging from 1.90–2.57 Å. B is bonded in a linear geometry to two O atoms. Both B–O bond lengths are 1.31 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb, four equivalent Mg, and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb, four equivalent Mg, and one B atom. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra and edges with four equivalent ORb2Mg4 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fourth O site, O is bonded to two equivalent Rb and four Mg atoms to form ORb2Mg4 octahedra that share corners with four equivalent ORb2Mg4 octahedra and edges with six OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fifth O site, O is bonded in a square co-planar geometry to four Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8Th(MoO4)6 by Materials Project

Rb8Th(MoO4)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.40 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.39 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.52 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.36 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.44 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.34–2.64 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Th4+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Th4+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2HgSe by Materials Project

Rb2HgSe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Rb2HgSe ribbons oriented in the (0, 1, 0) direction. Rb is bonded in a linear geometry to one Hg and one Se atom. The Rb–Hg bond length is 3.95 Å. The Rb–Se bond length is 2.96 Å. Hg is bonded in a linear geometry to two equivalent Rb atoms. Se is bonded in a linear geometry to two equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Mo2Br9O by Materials Project

Rb5Mo2OBr9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and five Br1- atoms. The Rb–O bond length is 2.67 Å. There are a spread of Rb–Br bond distances ranging from 3.49–4.11 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.53–3.98 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Rb–O bond length is 2.82 Å. There are a spread of Rb–Br bond distances ranging from 3.61–3.99 Å. There are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to five Br1- atoms to form corner-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.66–3.27 Å. In the second Mo3+ site, Mo3+ is bonded to five Br1- atoms to form corner-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.58–2.65 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three Rb1+ atoms. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four Rb1+ and two Mo3+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Mo3+ atom. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one Mo3+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo3+ atom. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to five Rb1+ and one Mo3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo3+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to four Rb1+ and one Mo3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg14BO15 by Materials Project

RbMg14BO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb is bonded in a 2-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.33–2.80 Å. 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 two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 2.03–2.26 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with ten MgO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Mg–O bond distances ranging from 2.00–2.31 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–31°. There are a spread of Mg–O bond distances ranging from 1.99–2.35 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with seven MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.04–2.39 Å. In the fifth Mg site, Mg is bonded in a distorted T-shaped geometry to three O atoms. There are one shorter (2.06 Å) and two longer (2.09 Å) Mg–O bond lengths. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of distorted edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Mg–O bond distances ranging from 2.07–2.56 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 eight 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 1.99–2.27 Å. In the eighth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.05–2.26 Å. In the ninth 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 1.94–2.64 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, edges with nine MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Mg–O bond distances ranging from 2.01–2.26 Å. B is bonded in a distorted trigonal planar geometry to three O atoms. There is two shorter (1.44 Å) and one longer (1.50 Å) B–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form OMg5 trigonal bipyramids that share a cornercorner with one OMg5B octahedra, corners with two equivalent OMg5 trigonal bipyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to one Rb and five Mg atoms to form distorted ORbMg5 octahedra that share corners with four ORbMg5 octahedra and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with four ORbMg5 octahedra, a cornercorner with one OMg5 trigonal bipyramid, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with four OMg6 octahedra, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–16°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eight ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O site, O is bonded in a 5-coordinate geometry to two equivalent Rb and three Mg atoms. In the seventh O site, O is bonded in a square co-planar geometry to four Mg atoms. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra and edges with ten ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg5B octahedra, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the tenth O site, O is bonded in a distorted single-bond geometry to one Rb, four Mg, and one B 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 ten ORbMg5 octahedra, and an edgeedge with one OMg5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2NaHg by Materials Project

Rb2NaHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Rb2NaHg ribbons oriented in the (0, 1, 0) direction. Rb is bonded in a linear geometry to one Na and one Hg atom. The Rb–Na bond length is 3.88 Å. The Rb–Hg bond length is 3.88 Å. Na is bonded in a linear geometry to two equivalent Rb atoms. Hg is bonded in a linear geometry to two equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8BiO3 by Materials Project

Rb8BiO3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to one Bi and three equivalent O atoms to form a mixture of distorted edge and corner-sharing RbBiO3 tetrahedra. The Rb–Bi bond length is 3.49 Å. All Rb–O bond lengths are 3.16 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. O is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb21Tl7(Br21O4)2 by Materials Project

Rb21Tl7(O4Br21)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Rb–O bond lengths are 3.07 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Br+0.29- atoms. There are two shorter (3.41 Å) and four longer (3.57 Å) Rb–Br bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br+0.29- atoms. There are a spread of Rb–Br bond distances ranging from 3.38–3.82 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one O2- and seven Br+0.29- atoms. The Rb–O bond length is 2.84 Å. There are a spread of Rb–Br bond distances ranging from 3.56–3.67 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in an octahedral geometry to six Br+0.29- atoms. There are two shorter (2.60 Å) and four longer (2.96 Å) Tl–Br bond lengths. In the second Tl1+ site, Tl1+ is bonded in an octahedral geometry to six Br+0.29- atoms. There are two shorter (2.71 Å) and four longer (2.84 Å) Tl–Br bond lengths. In the third Tl1+ site, Tl1+ is bonded in an octahedral geometry to six Br+0.29- atoms. There are a spread of Tl–Br bond distances ranging from 2.71–3.07 Å. O2- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent Br+0.29- atoms. Both O–Br bond lengths are 3.02 Å. There are seven inequivalent Br+0.29- sites. In the first Br+0.29- site, Br+0.29- is bonded to five Rb1+ and one Tl1+ atom to form distorted BrRb5Tl octahedra that share corners with two equivalent BrRb5Tl octahedra, corners with four equivalent BrRb4Tl square pyramids, a cornercorner with one BrRb4Tl trigonal bipyramid, edges with two equivalent BrRb4Tl square pyramids, faces with two equivalent BrRb5Tl octahedra, faces with two equivalent BrRb4Tl square pyramids, and a faceface with one BrRb4Tl trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–39°. In the second Br+0.29- site, Br+0.29- is bonded to four Rb1+ and one Tl1+ atom to form distorted BrRb4Tl square pyramids that share corners with four equivalent BrRb5Tl octahedra, a cornercorner with one BrRb4Tl square pyramid, corners with two equivalent BrRb4Tl trigonal bipyramids, edges with two equivalent BrRb5Tl octahedra, and edges with four BrRb4Tl square pyramids. The corner-sharing octahedra tilt angles range from 46–48°. In the third Br+0.29- site, Br+0.29- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Tl1+, and two equivalent O2- atoms. In the fourth Br+0.29- site, Br+0.29- is bonded in a 4-coordinate geometry to three Rb1+ and one Tl1+ atom. In the fifth Br+0.29- site, Br+0.29- is bonded in a single-bond geometry to one Tl1+ atom. In the sixth Br+0.29- site, Br+0.29- is bonded to four Rb1+ and one Tl1+ atom to form distorted BrRb4Tl trigonal bipyramids that share corners with two equivalent BrRb5Tl octahedra, corners with six BrRb4Tl square pyramids, a cornercorner with one BrRb4Tl trigonal bipyramid, edges with two equivalent BrRb4Tl trigonal bipyramids, and faces with two equivalent BrRb5Tl octahedra. The corner-sharing octahedral tilt angles are 34°. In the seventh Br+0.29- site, Br+0.29- is bonded to four Rb1+ and one Tl1+ atom to form distorted BrRb4Tl square pyramids that share a cornercorner with one BrRb4Tl square pyramid, corners with two equivalent BrRb4Tl trigonal bipyramids, edges with four equivalent BrRb4Tl square pyramids, and faces with four equivalent BrRb5Tl octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg14BO15 by Materials Project

RbMg14BO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.38–2.82 Å. 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 MgO5 square pyramids, edges with two equivalent MgO6 octahedra, edges with four equivalent MgO5 square pyramids, and edges with six MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 2.02–2.16 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with four MgO5 trigonal bipyramids, edges with four equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mg–O bond distances ranging from 2.00–2.18 Å. In the third Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, corners with three MgO5 trigonal bipyramids, an edgeedge with one MgO6 octahedra, and edges with three MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Mg–O bond distances ranging from 1.99–2.53 Å. In the fourth 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, corners with three MgO5 trigonal bipyramids, edges with three MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 1.99–2.16 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 trigonal bipyramid, edges with four MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mg–O bond distances ranging from 1.94–2.27 Å. In the sixth Mg site, Mg is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.21 Å. In the seventh Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share corners with three MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with four MgO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–70°. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. In the eighth Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO5 square pyramids, corners with four MgO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with four equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.12–2.28 Å. In the ninth Mg site, Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one MgO5 square pyramid, corners with four MgO5 trigonal bipyramids, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.03–2.28 Å. In the tenth Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with five MgO5 trigonal bipyramids, an edgeedge with one MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and edges with four MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 77°. There are a spread of Mg–O bond distances ranging from 2.00–2.22 Å. B is bonded in a bent 150 degrees geometry to two equivalent O atoms. Both B–O bond lengths are 1.45 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form distorted OMg5 square pyramids that share a cornercorner with one ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent ORb2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with two equivalent ORbMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with four OMg5 trigonal bipyramids, edges with four OMg6 octahedra, and edges with four equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the third O site, O is bonded to five Mg atoms to form OMg5 trigonal bipyramids that share corners with two equivalent ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OMg5 trigonal bipyramids, edges with two equivalent OMg6 octahedra, and edges with four equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. In the fourth 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 trigonal bipyramid, edges with three OMg6 octahedra, edges with three OMg5 square pyramids, and an edgeedge with one ORb2Mg3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O site, O is bonded to five Mg atoms to form distorted OMg5 trigonal bipyramids that share corners with four OMg6 octahedra, corners with five OMg5 trigonal bipyramids, edges with two equivalent ORbMg5 octahedra, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–76°. In the sixth O site, O is bonded to two equivalent Rb and three Mg atoms to form ORb2Mg3 trigonal bipyramids that share corners with three ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with four OMg5 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the seventh O site, O is bonded in a distorted square co-planar geometry to four Mg atoms. In the eighth 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, corners with three OMg5 trigonal bipyramids, edges with eight ORbMg5 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the ninth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OMg5 trigonal bipyramids, and edges with six OMg6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the tenth O site, O is bonded in a 1-coordinate geometry to one Rb, three Mg, and one B 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, corners with two equivalent OMg5 trigonal bipyramids, edges with five ORbMg5 octahedra, edges with three OMg5 square pyramids, and an edgeedge with one OMg5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb12Sn2Sb6O by Materials Project

Rb12Sn2Sb6O crystallizes in the trigonal P-3m1 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 two equivalent Rb1+ and six equivalent Sb3- atoms. There are one shorter (3.74 Å) and one longer (3.76 Å) Rb–Rb bond lengths. There are a spread of Rb–Sb bond distances ranging from 4.03–4.18 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to four equivalent Sb3- and one O2- atom. There are one shorter (3.69 Å) and three longer (3.91 Å) Rb–Sb bond lengths. The Rb–O bond length is 2.82 Å. Sn4+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Sn–Sb bond lengths are 2.75 Å. Sb3- is bonded in a 11-coordinate geometry to ten Rb1+ and one Sn4+ atom. O2- is bonded in an octahedral geometry to six equivalent Rb1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRb2Na by Materials Project

Rb2KNa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Rb2KNa ribbons oriented in the (0, 1, 0) direction. Rb is bonded in a linear geometry to one K and one Na atom. The Rb–K bond length is 4.66 Å. The Rb–Na bond length is 3.94 Å. K is bonded in a linear geometry to two equivalent Rb atoms. Na is bonded in a linear geometry to two equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbZr6MnCl14 by Materials Project

RbZr6MnCl14 crystallizes in the orthorhombic Cmce 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 3.62–3.75 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to one Mn and five Cl atoms to form a mixture of corner and edge-sharing ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.40 Å. There are four shorter (2.58 Å) and one longer (3.20 Å) Zr–Cl bond lengths. In the second Zr site, Zr is bonded to one Mn and five Cl atoms to form a mixture of corner and edge-sharing ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.46 Å. There are a spread of Zr–Cl bond distances ranging from 2.58–2.71 Å. Mn is bonded in an octahedral geometry to six Zr atoms. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two Zr atoms. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to one Rb and two equivalent Zr atoms. In the third Cl site, Cl is bonded in a bent 150 degrees geometry to two equivalent Zr atoms. In the fourth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to one Rb and three Zr atoms. In the fifth Cl site, Cl is bonded in a distorted L-shaped geometry to one Rb and two Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2RbBi by Materials Project

RbK2Bi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight equivalent K and six equivalent Bi atoms. All Rb–K bond lengths are 3.82 Å. All Rb–Bi bond lengths are 4.41 Å. K is bonded to four equivalent Rb and four equivalent Bi atoms to form a mixture of distorted face, edge, and corner-sharing KRb4Bi4 tetrahedra. All K–Bi bond lengths are 3.82 Å. Bi is bonded in a body-centered cubic geometry to six equivalent Rb and eight equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg14BO15 by Materials Project

RbMg14BO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.47–2.80 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted see-saw-like geometry to four O atoms. There are two shorter (1.95 Å) and two longer (2.16 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with six MgO6 octahedra, and edges with six MgO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.00–2.11 Å. In the third Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with two MgO6 octahedra, corners with four equivalent MgO5 square pyramids, an edgeedge with one MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–58°. There are a spread of Mg–O bond distances ranging from 2.11–2.50 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 five MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Mg–O bond distances ranging from 2.08–2.21 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with four MgO6 octahedra, and edges with six MgO5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mg–O bond distances ranging from 1.97–2.28 Å. In the sixth Mg site, Mg is bonded in a distorted T-shaped geometry to three O atoms. There is one shorter (1.96 Å) and two longer (2.00 Å) Mg–O bond length. In the seventh Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with three MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four MgO6 octahedra, and edges with four 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 2.05–2.09 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MgO5 square pyramids, edges with two equivalent MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mg–O bond distances ranging from 2.16–2.21 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO5 square pyramids, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the tenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with five MgO5 square pyramids, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.20 Å. B is bonded in a distorted single-bond geometry to five O atoms. There are a spread of B–O bond distances ranging from 1.47–2.18 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent ORb2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with two equivalent ORbMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with four OMg4B trigonal bipyramids, edges with four OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the third O site, O is bonded to four Mg and one B atom to form distorted OMg4B trigonal bipyramids that share corners with two equivalent ORbMg5 octahedra, corners with two equivalent OMg4B trigonal bipyramids, edges with four OMg4B2 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the fourth 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 two equivalent OMg5 square pyramids, and an edgeedge with one ORb2Mg3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–25°. In the fifth 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, edges with six ORbMg5 octahedra, and edges with two equivalent OMg4B trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the sixth O site, O is bonded to two equivalent Rb and three Mg atoms to form ORb2Mg3 trigonal bipyramids that share corners with three ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent ORb2Mg3 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the seventh O site, O is bonded in a 5-coordinate geometry to five Mg atoms. 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 eight ORbMg5 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the ninth O site, O is bonded to four Mg and two equivalent B atoms to form OMg4B2 octahedra that share corners with four OMg6 octahedra, edges with six OMg6 octahedra, edges with two equivalent OMg5 square pyramids, and edges with two equivalent OMg4B trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the tenth O site, O is bonded in a 5-coordinate geometry to one Rb and four Mg atoms. In the eleventh O site, O is bonded to five Mg and one B atom to form OMg5B octahedra that share corners with four equivalent OMg5B octahedra, edges with seven ORbMg5 octahedra, edges with three OMg5 square pyramids, and an edgeedge with one OMg4B trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsKRb2 by Materials Project

CsRb2K is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. All Cs–Rb bond lengths are 4.93 Å. Rb is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent K atoms. All Rb–K bond lengths are 4.93 Å. K is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Sb4 by Materials Project

Rb5Sb4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Sb+1.25- atoms. There are three shorter (3.90 Å) and three longer (3.93 Å) Rb–Sb bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Sb+1.25- atoms. There are a spread of Rb–Sb bond distances ranging from 3.83–4.05 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Sb+1.25- atoms. There are a spread of Rb–Sb bond distances ranging from 3.82–3.93 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Sb+1.25- atoms. There are a spread of Rb–Sb bond distances ranging from 3.82–3.93 Å. In the fifth Rb1+ site, Rb1+ is bonded in a distorted square co-planar geometry to four Sb+1.25- atoms. There are two shorter (3.77 Å) and two longer (3.80 Å) Rb–Sb bond lengths. There are four inequivalent Sb+1.25- sites. In the first Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to eight Rb1+ and one Sb+1.25- atom. The Sb–Sb bond length is 2.82 Å. In the second Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to eight Rb1+ and one Sb+1.25- atom. The Sb–Sb bond length is 2.83 Å. In the third Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to seven Rb1+ and two Sb+1.25- atoms. The Sb–Sb bond length is 2.89 Å. In the fourth Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to seven Rb1+ and two Sb+1.25- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTmI3 by Materials Project

RbTmI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine I atoms. There are a spread of Rb–I bond distances ranging from 3.78–4.03 Å. Tm is bonded to six I atoms to form edge-sharing TmI6 octahedra. There are a spread of Tm–I bond distances ranging from 3.09–3.13 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to two equivalent Rb and three equivalent Tm atoms. In the second I site, I is bonded in a 5-coordinate geometry to three equivalent Rb and two equivalent Tm atoms. In the third I site, I is bonded in a 1-coordinate geometry to four equivalent Rb and one Tm atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRb2Bi by Materials Project

CsRb2Bi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight equivalent Rb and six equivalent Bi atoms. All Cs–Rb bond lengths are 4.00 Å. All Cs–Bi bond lengths are 4.61 Å. Rb is bonded to four equivalent Cs and four equivalent Bi atoms to form a mixture of distorted face, edge, and corner-sharing RbCs4Bi4 tetrahedra. All Rb–Bi bond lengths are 4.00 Å. Bi is bonded in a body-centered cubic geometry to six equivalent Cs and eight equivalent Rb atoms.

36 MATERIALS SCIENCE↗