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DOE OSTI2020

Materials Data on Cs2SnBr6 by Materials Project

Cs2SnBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with four equivalent SnBr6 octahedra. All Cs–Br bond lengths are 3.98 Å. Sn4+ is bonded to six equivalent Br1- atoms to form SnBr6 octahedra that share faces with eight equivalent CsBr12 cuboctahedra. All Sn–Br bond lengths are 2.66 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Sn4+ atom.

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Materials Data on CsGeBr3 by Materials Project

CsGeBr3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent GeBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.98–4.24 Å. Ge2+ is bonded to six Br1- atoms to form GeBr6 octahedra that share corners with six equivalent GeBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ge–Br bond distances ranging from 2.57–3.22 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ge2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and two equivalent Ge2+ atoms.

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Materials Data on TiBrO by Materials Project

TiOBr crystallizes in the monoclinic P2/m space group. The structure is one-dimensional and consists of one TiOBr ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two Br1- atoms. There is one shorter (1.82 Å) and one longer (2.02 Å) Ti–O bond length. There are one shorter (2.51 Å) and one longer (2.55 Å) Ti–Br bond lengths. In the second Ti3+ site, Ti3+ is bonded in a distorted square co-planar geometry to two equivalent O2- and two Br1- atoms. There is one shorter (1.92 Å) and one longer (1.96 Å) Ti–O bond length. There are one shorter (2.53 Å) and one longer (2.58 Å) Ti–Br bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti3+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Ti3+ atoms. In the second Br1- site, Br1- is bonded in a linear geometry to two Ti3+ atoms.

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Materials Data on Cs2NpBr6 by Materials Project

Cs2NpBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with four equivalent NpBr6 octahedra. All Cs–Br bond lengths are 4.01 Å. Np4+ is bonded to six equivalent Br1- atoms to form NpBr6 octahedra that share faces with eight equivalent CsBr12 cuboctahedra. All Np–Br bond lengths are 2.77 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Np4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on K2IrCBr5O by Materials Project

K2IrCOBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.42–3.88 Å. Ir3+ is bonded in an octahedral geometry to one O2- and five Br1- atoms. The Ir–O bond length is 2.09 Å. There are a spread of Ir–Br bond distances ranging from 2.43–2.53 Å. C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. O2- is bonded in a linear geometry to one Ir3+ and one C2+ atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ir3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ir3+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ir3+ atom. In the fourth Br1- site, Br1- is bonded to four equivalent K1+ and one Ir3+ atom to form distorted corner-sharing BrK4Ir square pyramids.

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Materials Data on Mo6PbBr14 by Materials Project

Mo6PbBr14 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one PbBr6 octahedra and edges with four equivalent MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–Br bond distances ranging from 2.61–2.66 Å. Pb2+ is bonded to six equivalent Br1- atoms to form PbBr6 octahedra that share corners with six equivalent MoBr5 square pyramids. All Pb–Br bond lengths are 3.10 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to three equivalent Mo2+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent Mo2+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Pb2+ atom.

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Materials Data on W2C7Br4O7 by Materials Project

(WBr2)2(CO)7 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty-eight formaldehyde molecules and four WBr2 clusters. In each WBr2 cluster, there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are two shorter (2.71 Å) and one longer (2.74 Å) W–Br bond lengths. In the second W6+ site, W6+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of W–Br bond distances ranging from 2.69–2.78 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two W6+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W6+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one W6+ atom.

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Materials Data on GaBr2 by Materials Project

GaBr2 crystallizes in the trigonal R3c space group. The structure is one-dimensional and consists of nine GaBr2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of Ga–Br bond distances ranging from 3.20–3.33 Å. In the second Ga2+ site, Ga2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Ga–Br bond distances ranging from 2.36–2.38 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two Ga2+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ga2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to two Ga2+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Ga2+ atoms.

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Materials Data on Re3S4Br by Materials Project

Re3S4Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share corners with two ReS4Br square pyramids and edges with five ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.54 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of edge and corner-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.43 Å. The Re–Br bond length is 2.64 Å. In the third Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of edge and corner-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.43 Å. The Re–Br bond length is 2.66 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to three Re3+ atoms. Br1- is bonded in a bent 120 degrees geometry to two Re3+ atoms.

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Materials Data on Cs3Tb2Br9 by Materials Project

Cs3Tb2Br9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with four equivalent TbBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with four equivalent TbBr6 octahedra. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Cs–Br bond distances ranging from 3.97–4.15 Å. Tb3+ is bonded to six Br1- atoms to form TbBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and a faceface with one TbBr6 octahedra. There are three shorter (2.74 Å) and three longer (2.94 Å) Tb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Tb3+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Tb3+ atom.

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Materials Data on CsGaBr4 by Materials Project

CsGaBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.82–4.24 Å. Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Ga–Br bond distances ranging from 2.34–2.37 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Cs1+ and one Ga3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Ga3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Ga3+ atom.

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Materials Data on RbPbBr3 by Materials Project

RbPbBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are a spread of Rb–Br bond distances ranging from 4.13–4.33 Å. Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.99 Å) and three longer (3.00 Å) Pb–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Pb2+ atoms. In the third Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Pb2+ atoms.

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Materials Data on RbInBr3 by Materials Project

RbInBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with eight equivalent InBr6 octahedra. There are a spread of Rb–Br bond distances ranging from 3.98–4.12 Å. In2+ is bonded to six Br1- atoms to form InBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of In–Br bond distances ranging from 2.85–2.89 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent In2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent In2+ atoms. In the third Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent In2+ atoms.

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Materials Data on Li2UBr6 by Materials Project

Li2UBr6 is trigonal omega-derived structured and crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of four Li2UBr6 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to six equivalent Br1- atoms to form LiBr6 octahedra that share edges with three equivalent LiBr6 octahedra and edges with three equivalent UBr6 octahedra. All Li–Br bond lengths are 2.79 Å. U4+ is bonded to six equivalent Br1- atoms to form UBr6 octahedra that share edges with six equivalent LiBr6 octahedra. All U–Br bond lengths are 2.79 Å. Br1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom.

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Materials Data on Re3(SeBr)7 by Materials Project

Re3(SeBr)7 crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of four Re3(SeBr)7 clusters. Re7+ is bonded to five Se2- and two Br1- atoms to form distorted face-sharing ReSe5Br2 pentagonal bipyramids. There are a spread of Re–Se bond distances ranging from 2.49–2.61 Å. Both Re–Br bond lengths are 2.60 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Re7+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Re7+ and one Br1- atom. The Se–Br bond length is 2.91 Å. In the third Se2- site, Se2- is bonded in a 12-coordinate geometry to two equivalent Re7+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re7+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re7+ atom. In the third Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent Se2- atoms.

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Materials Data on LaSb(SBr)2 by Materials Project

LaSbS2Br2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two LaSbS2Br2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to five S2- and four Br1- atoms. There are a spread of La–S bond distances ranging from 3.00–3.18 Å. There are a spread of La–Br bond distances ranging from 3.11–3.24 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to three S2- and six Br1- atoms. There are a spread of La–S bond distances ranging from 2.96–3.31 Å. There are a spread of La–Br bond distances ranging from 3.12–3.33 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.53 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.55 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sb3+ atom. In the second S2- site, S2- is bonded to three La3+ and one Sb3+ atom to form distorted corner-sharing SLa3Sb tetrahedra. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one La3+ and two Sb3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two La3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two La3+ atoms.

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Materials Data on CeSb(SBr)2 by Materials Project

CeSbS2Br2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CeSbS2Br2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to three S2- and six Br1- atoms. There are a spread of Ce–S bond distances ranging from 2.96–3.34 Å. There are a spread of Ce–Br bond distances ranging from 3.10–3.39 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to five S2- and four Br1- atoms. There are a spread of Ce–S bond distances ranging from 3.00–3.18 Å. There are a spread of Ce–Br bond distances ranging from 3.09–3.21 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.57 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.55 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ce3+ and two Sb3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Ce3+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Sb3+ atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Ce3+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Ce3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Co2TeBr2O3 by Materials Project

Co2TeO3Br2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of two Co2TeO3Br2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Co–O bond distances ranging from 2.03–2.19 Å. The Co–Br bond length is 2.62 Å. In the second Co2+ site, Co2+ is bonded in a distorted tetrahedral geometry to two O2- and two Br1- atoms. There is one shorter (1.94 Å) and one longer (1.99 Å) Co–O bond length. There are one shorter (2.41 Å) and one longer (2.44 Å) Co–Br bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one Te4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Co2+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Co2+ atom.

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