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Materials Data on Rb2Y2(PO4)3 by Materials Project

Rb2Y2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 3.12–3.49 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 3.13–3.50 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.23 Å) and three longer (2.26 Å) Y–O bond lengths. In the second Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Y–O bond lengths are 2.27 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 11–43°. All P–O bond lengths are 1.55 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to three Rb, one Y, and one P atom. In the second O site, O is bonded in a distorted linear geometry to two Rb, one Y, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Y, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one Y, and one P atom.

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Materials Data on Rb3Zr by Materials Project

Rb3Zr is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb and four equivalent Zr atoms to form a mixture of distorted edge, face, and corner-sharing RbRb4Zr4 tetrahedra. All Rb–Rb bond lengths are 4.26 Å. All Rb–Zr bond lengths are 4.26 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Zr is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb2In(IO3)6 by Materials Project

Rb2In(O3I)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.22 Å. In is bonded in an octahedral geometry to six O atoms. There are a spread of In–O bond distances ranging from 2.16–2.18 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Rb, one In, and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.82 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb, one In, and one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.82 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.83 Å. In the ninth O site, O is bonded in a 2-coordinate geometry to one Rb, one In, and one I atom. The O–I bond length is 1.85 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.

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Materials Data on Rb3W by Materials Project

Rb3W is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb and four equivalent W atoms to form a mixture of distorted edge, face, and corner-sharing RbRb4W4 tetrahedra. All Rb–Rb bond lengths are 4.15 Å. All Rb–W bond lengths are 4.15 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. W is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Re by Materials Project

Rb3Re is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb and four equivalent Re atoms to form a mixture of distorted edge, corner, and face-sharing RbRb4Re4 tetrahedra. All Rb–Rb bond lengths are 4.02 Å. All Rb–Re bond lengths are 4.02 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Re is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on RbAsOF5 by Materials Project

RbAsOF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to two O and eight F atoms. There are one shorter (3.22 Å) and one longer (3.25 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.78–3.34 Å. There are two inequivalent As sites. In the first As site, As is bonded to one O and five F atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 48°. The As–O bond length is 1.81 Å. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. In the second As site, As is bonded to one O and five F atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 48°. The As–O bond length is 1.81 Å. There is four shorter (1.79 Å) and one longer (1.80 Å) As–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb and two As atoms. In the second O site, O is bonded in a water-like geometry to two equivalent Rb atoms. There are seven inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent Rb and one As atom. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Rb and one As atom. In the third F site, F is bonded in a single-bond geometry to two equivalent Rb and one As atom. In the fourth F site, F is bonded in a single-bond geometry to two equivalent Rb and one As atom. In the fifth F site, F is bonded in a single-bond geometry to two equivalent Rb and one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a distorted single-bond geometry to two equivalent Rb and one As atom.

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Materials Data on Rb3Yb by Materials Project

Rb3Yb is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a body-centered cubic geometry to four equivalent Rb and four equivalent Yb atoms. All Rb–Rb bond lengths are 4.63 Å. All Rb–Yb bond lengths are 4.63 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Yb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Er by Materials Project

Rb3Er is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Er atoms. All Rb–Rb bond lengths are 4.42 Å. All Rb–Er bond lengths are 4.42 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Er is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3In by Materials Project

Rb3In is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb and four equivalent In atoms to form a mixture of distorted face, edge, and corner-sharing RbRb4In4 tetrahedra. All Rb–Rb bond lengths are 4.20 Å. All Rb–In bond lengths are 4.20 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. In is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Mn by Materials Project

Rb3Mn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb and four equivalent Mn atoms to form a mixture of distorted face, edge, and corner-sharing RbRb4Mn4 tetrahedra. All Rb–Rb bond lengths are 4.24 Å. All Rb–Mn bond lengths are 4.24 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Mn is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb2Mo3(As2O11)2 by Materials Project

Rb2Mo3(As2O11)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.37 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.27 Å. In the second Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.23 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent MoO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the second O site, O is bonded in a 1-coordinate geometry to one Rb, one Mo, and one As atom. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Mo, and one As atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Rb, one Mo, and one As atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two As atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one As atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Rb, one Mo, and one As atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Mo, and one As atom.

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Materials Data on Rb2NaMnO4 by Materials Project

Rb2NaMnO4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.38 Å. In the second Rb site, Rb is bonded to seven O atoms to form distorted RbO7 pentagonal bipyramids that share corners with four equivalent RbO7 pentagonal bipyramids, a cornercorner with one MnO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, edges with four equivalent RbO7 pentagonal bipyramids, edges with three equivalent MnO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Rb–O bond distances ranging from 2.88–3.11 Å. Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent RbO7 pentagonal bipyramids, corners with three equivalent MnO4 tetrahedra, an edgeedge with one RbO7 pentagonal bipyramid, an edgeedge with one MnO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.43 Å. Mn is bonded to four O atoms to form MnO4 tetrahedra that share a cornercorner with one RbO7 pentagonal bipyramid, corners with three equivalent NaO5 trigonal bipyramids, edges with three equivalent RbO7 pentagonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There is one shorter (1.71 Å) and three longer (1.73 Å) Mn–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three Rb, two equivalent Na, and one Mn atom. In the second O site, O is bonded in a distorted single-bond geometry to five Rb and one Mn atom. In the third O site, O is bonded in a 6-coordinate geometry to four Rb, one Na, and one Mn atom.

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Materials Data on RbSO3 by Materials Project

RbSO3 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.97 Å) and two longer (3.08 Å) Rb–O bond lengths. In the second Rb site, Rb is bonded to eight O atoms to form corner-sharing RbO8 hexagonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.97–3.17 Å. There are three inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. In the second S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. In the third S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom.

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Materials Data on Rb8Tl11 by Materials Project

Rb8Tl11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.78–4.19 Å. In the second Rb site, Rb is bonded in a 3-coordinate geometry to nine Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.98–4.33 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 12-coordinate geometry to six equivalent Rb and six Tl atoms. There are three shorter (3.25 Å) and three longer (3.53 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 10-coordinate geometry to six Rb and four Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.15–3.30 Å. In the third Tl site, Tl is bonded in a 2-coordinate geometry to four Rb and six Tl atoms.

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Materials Data on Rb8In11 by Materials Project

Rb8In11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven In atoms. There are a spread of Rb–In bond distances ranging from 3.76–4.17 Å. In the second Rb site, Rb is bonded in a 3-coordinate geometry to nine In atoms. There are a spread of Rb–In bond distances ranging from 3.93–4.27 Å. There are three inequivalent In sites. In the first In site, In is bonded in a distorted q6 geometry to six equivalent Rb and six In atoms. There are three shorter (3.11 Å) and three longer (3.35 Å) In–In bond lengths. In the second In site, In is bonded in a 10-coordinate geometry to six Rb and four In atoms. There are a spread of In–In bond distances ranging from 3.03–3.16 Å. In the third In site, In is bonded in a 10-coordinate geometry to four Rb and six In atoms.

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Materials Data on RbCS(OF)3 by Materials Project

RbCS(OF)3 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 8-coordinate geometry to nine O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.96–3.61 Å. The Rb–F bond length is 3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.90–3.28 Å. The Rb–F bond length is 3.34 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to nine O2- and two equivalent F1- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.57 Å. Both Rb–F bond lengths are 3.60 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to six O2- and three F1- atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.40 Å. There are a spread of Rb–F bond distances ranging from 2.84–3.35 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to nine O2- and two equivalent F1- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.64 Å. Both Rb–F bond lengths are 3.46 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.37 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.37 Å. In the third C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.36 Å. In the fourth C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–F bond length. In the fifth C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–F bond length. There are five inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the third S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.46 Å. In the fourth S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the fifth S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.46 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one S4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S4+ atom. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.

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Materials Data on Rb5Re3S7 by Materials Project

Rb5Re3S7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six S2- atoms to form RbS6 octahedra that share corners with six ReS5 square pyramids. There are a spread of Rb–S bond distances ranging from 3.22–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.20–3.59 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.27–3.55 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.25–3.80 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.26–3.63 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.21–3.52 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.27–3.68 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.26–3.56 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Rb–S bond distances ranging from 3.21–3.80 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Rb–S bond distances ranging from 3.10–3.52 Å. There are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four ReS5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Re–S bond distances ranging from 2.43–2.46 Å. In the second Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four ReS5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are one shorter (2.43 Å) and four longer (2.45 Å) Re–S bond lengths. In the third Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four ReS5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.45 Å) and one longer (2.46 Å) Re–S bond lengths. In the fourth Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four ReS5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Re–S bond distances ranging from 2.42–2.46 Å. In the fifth Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four ReS5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Re–S bond distances ranging from 2.44–2.46 Å. In the sixth Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four ReS5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are four shorter (2.45 Å) and one longer (2.46 Å) Re–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and one Re3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and one Re3+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+ and three Re3+ atoms. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re3+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Re3+ atom. In the seventh S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re3+ atoms. In the eighth S2- site, S2- is bonded in a 8-coordinate geometry to three Rb1+ and three Re3+ atoms. In the ninth S2- site, S2- is bonded to four Rb1+ and one Re3+ atom to form distorted edge-sharing SRb4Re square pyramids. In the tenth S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re3+ atoms. In the eleventh S2- site, S2- is bonded in a 8-coordinate geometry to three Rb1+ and three Re3+ atoms. In the twelfth S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re3+ atoms. In the thirteenth S2- site, S2- is bonded to five Rb1+ and one Re3+ atom to form distorted SRb5Re octahedra that share an edgeedge with one SRb5Re octahedra and an edgeedge with one SRb4Re square pyramid. In the fourteenth S2- site, S2- is bonded to five Rb1+ and one Re3+ atom to form SRb5Re octahedra that share an edgeedge with one SRb5Re octahedra and an edgeedge with one SRb4Re square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Tm3Br12 by Materials Project

Rb5Tm3Br12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent Br atoms. All Rb–Br bond lengths are 3.54 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven Br atoms. There are a spread of Rb–Br bond distances ranging from 3.48–3.69 Å. Tm is bonded to six Br atoms to form edge-sharing TmBr6 octahedra. There are a spread of Tm–Br bond distances ranging from 2.80–2.90 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded to two equivalent Rb and two equivalent Tm atoms to form distorted corner-sharing BrRb2Tm2 trigonal pyramids. In the second Br site, Br is bonded in a 3-coordinate geometry to one Rb and two equivalent Tm atoms. In the third Br site, Br is bonded in a 5-coordinate geometry to four Rb and one Tm atom.

36 MATERIALS SCIENCE↗