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DOE OSTI2020

Materials Data on Cs2HgBr4 by Materials Project

Cs2HgBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.73–4.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.70–4.23 Å. Hg2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.64–2.69 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to four Cs1+ and one Hg2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Tm2Cu4Br13 by Materials Project

Rb3Tm2Cu4Br13 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. There are four shorter (3.61 Å) and four longer (3.85 Å) Rb–Br bond lengths. Tm3+ is bonded to six equivalent Br1- atoms to form TmBr6 octahedra that share corners with six equivalent CuBr4 tetrahedra. All Tm–Br bond lengths are 2.78 Å. Cu1+ is bonded to four Br1- atoms to form CuBr4 tetrahedra that share corners with three equivalent TmBr6 octahedra and corners with three equivalent CuBr4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.46 Å) and three longer (2.48 Å) Cu–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Tm3+, and one Cu1+ atom. In the second Br1- site, Br1- is bonded in a tetrahedral geometry to four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3BrO by Materials Project

H3OBr crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one H3OBr sheet oriented in the (1, 1, 1) direction. there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.03 Å. The H–Br bond length is 2.08 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.03 Å. The H–Br bond length is 2.08 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.03 Å. The H–Br bond length is 2.09 Å. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. Br1- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on H9BrO4 by Materials Project

H2OH16O7Br2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two water molecules and two H16O7Br2 clusters. In each H16O7Br2 cluster, there are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.32 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.00 Å. The H–Br bond length is 2.23 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.45 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.03 Å. The H–Br bond length is 2.08 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.04 Å. The H–Br bond length is 2.04 Å. In the fourteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.38 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two H1+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on H9BrO4 by Materials Project

H2OH16O7Br2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two water molecules and two H16O7Br2 clusters. In each H16O7Br2 cluster, there are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.24 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.00 Å. The H–Br bond length is 2.24 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.02 Å. The H–Br bond length is 2.17 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.04 Å. The H–Br bond length is 2.08 Å. In the sixteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one H1+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9BrO4 by Materials Project

H2OH7O3Br crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two water water molecules and two H7O3Br clusters. In each H7O3Br cluster, there are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.02 Å. The H–Br bond length is 2.12 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.42 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.43 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.17 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.03 Å. The H–Br bond length is 2.08 Å. In the fourteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.40 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two H1+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2SbS5Br by Materials Project

Ce2SbS5Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 10-coordinate geometry to seven S2- and three equivalent Br1- atoms. There are a spread of Ce–S bond distances ranging from 2.92–3.10 Å. There are one shorter (3.31 Å) and two longer (3.34 Å) Ce–Br bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Ce–S bond distances ranging from 2.97–3.00 Å. The Ce–Br bond length is 3.10 Å. Sb5+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.76 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ce3+ and one S2- atom to form distorted SCe3S tetrahedra that share corners with four equivalent SCe3S tetrahedra, a cornercorner with one SCe3Sb2 trigonal bipyramid, corners with five equivalent SCe3Sb trigonal pyramids, edges with two equivalent SCe3Sb2 trigonal bipyramids, and a faceface with one SCe3S tetrahedra. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded to three Ce3+ and two equivalent Sb5+ atoms to form distorted SCe3Sb2 trigonal bipyramids that share corners with two equivalent SCe3S tetrahedra, corners with four equivalent SCe3Sb2 trigonal bipyramids, corners with three equivalent SCe3Sb trigonal pyramids, edges with four equivalent SCe3S tetrahedra, and edges with two equivalent SCe3Sb trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ce3+, one Sb5+, and one Br1- atom. The S–Br bond length is 3.16 Å. In the fourth S2- site, S2- is bonded to three Ce3+ and one Sb5+ atom to form distorted SCe3Sb trigonal pyramids that share corners with ten equivalent SCe3S tetrahedra, corners with three equivalent SCe3Sb2 trigonal bipyramids, corners with two equivalent SCe3Sb trigonal pyramids, and edges with two equivalent SCe3Sb2 trigonal bipyramids. Br1- is bonded in a 5-coordinate geometry to four Ce3+ and one S2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on CuSiBr by Materials Project

CuSiBr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cu is bonded to four equivalent Si and four equivalent Br atoms to form distorted edge-sharing CuSi4Br4 tetrahedra. All Cu–Si bond lengths are 2.73 Å. All Cu–Br bond lengths are 2.73 Å. Si is bonded to four equivalent Cu atoms to form distorted SiCu4 tetrahedra that share corners with four equivalent BrCu4 tetrahedra, corners with twelve equivalent SiCu4 tetrahedra, and edges with six equivalent BrCu4 tetrahedra. Br is bonded to four equivalent Cu atoms to form BrCu4 tetrahedra that share corners with four equivalent SiCu4 tetrahedra, corners with twelve equivalent BrCu4 tetrahedra, and edges with six equivalent SiCu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrPbBr by Materials Project

IrPbBr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ir is bonded to four equivalent Pb atoms to form IrPb4 tetrahedra that share corners with four equivalent BrPb4 tetrahedra, corners with twelve equivalent IrPb4 tetrahedra, and edges with six equivalent BrPb4 tetrahedra. All Ir–Pb bond lengths are 2.97 Å. Pb is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Br atoms. All Pb–Br bond lengths are 2.97 Å. Br is bonded to four equivalent Pb atoms to form BrPb4 tetrahedra that share corners with four equivalent IrPb4 tetrahedra, corners with twelve equivalent BrPb4 tetrahedra, and edges with six equivalent IrPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeCuBr by Materials Project

BeCuBr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be is bonded to four equivalent Cu atoms to form BeCu4 tetrahedra that share corners with four equivalent BrCu4 tetrahedra, corners with twelve equivalent BeCu4 tetrahedra, and edges with six equivalent BrCu4 tetrahedra. All Be–Cu bond lengths are 2.60 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent Br atoms. All Cu–Br bond lengths are 2.60 Å. Br is bonded to four equivalent Cu atoms to form BrCu4 tetrahedra that share corners with four equivalent BeCu4 tetrahedra, corners with twelve equivalent BrCu4 tetrahedra, and edges with six equivalent BeCu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBBr2 by Materials Project

LiBrBBr crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four boron molecules, four hydrobromic acid molecules, and one LiBr framework. In the LiBr framework, Li is bonded to four equivalent Br atoms to form corner-sharing LiBr4 tetrahedra. All Li–Br bond lengths are 3.12 Å. Br is bonded to four equivalent Li atoms to form corner-sharing BrLi4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on MoPt2Br by Materials Project

MoPt2Br crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo5+ is bonded in a distorted body-centered cubic geometry to four equivalent Pt2- and four equivalent Br1- atoms. All Mo–Pt bond lengths are 2.79 Å. All Mo–Br bond lengths are 2.79 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 8-coordinate geometry to four equivalent Mo5+, four equivalent Pt2-, and six equivalent Br1- atoms. All Pt–Pt bond lengths are 2.79 Å. All Pt–Br bond lengths are 3.22 Å. In the second Pt2- site, Pt2- is bonded to four equivalent Pt2- and four equivalent Br1- atoms to form distorted edge-sharing PtPt4Br4 tetrahedra. All Pt–Br bond lengths are 2.79 Å. Br1- is bonded in a body-centered cubic geometry to four equivalent Mo5+ and ten Pt2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BPd2Br by Materials Project

Pd2BBr crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four equivalent Pd2+ and four equivalent Br1- atoms to form edge-sharing PdPd4Br4 tetrahedra. All Pd–Pd bond lengths are 2.74 Å. All Pd–Br bond lengths are 2.74 Å. In the second Pd2+ site, Pd2+ is bonded in a 4-coordinate geometry to four equivalent Pd2+, four equivalent B3-, and six equivalent Br1- atoms. All Pd–B bond lengths are 2.74 Å. All Pd–Br bond lengths are 3.16 Å. B3- is bonded in a body-centered cubic geometry to four equivalent Pd2+ and four equivalent Br1- atoms. All B–Br bond lengths are 2.74 Å. Br1- is bonded in a 8-coordinate geometry to ten Pd2+ and four equivalent B3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5In3Br by Materials Project

La5In3Br crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to five equivalent In and two equivalent Br atoms. There are a spread of La–In bond distances ranging from 3.36–3.70 Å. Both La–Br bond lengths are 3.14 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent In atoms. All La–In bond lengths are 3.49 Å. In is bonded in a 9-coordinate geometry to nine La atoms. Br is bonded to six equivalent La atoms to form face-sharing BrLa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2ZnBr4 by Materials Project

Rb2ZnBr4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.58–3.99 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.51–4.13 Å. Zn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Zn–Br bond distances ranging from 2.42–2.45 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to four Rb1+ and one Zn2+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2AgBr3 by Materials Project

Cs2AgBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to seven Br1- atoms to form distorted CsBr7 pentagonal bipyramids that share corners with six CsBr7 pentagonal bipyramids, a cornercorner with one AgBr4 tetrahedra, edges with ten CsBr7 pentagonal bipyramids, and edges with four equivalent AgBr4 tetrahedra. There are a spread of Cs–Br bond distances ranging from 3.69–3.76 Å. In the second Cs1+ site, Cs1+ is bonded to seven Br1- atoms to form distorted CsBr7 pentagonal bipyramids that share corners with four equivalent CsBr7 pentagonal bipyramids, corners with three equivalent AgBr4 tetrahedra, edges with eight CsBr7 pentagonal bipyramids, edges with three equivalent AgBr4 tetrahedra, and faces with two equivalent CsBr7 pentagonal bipyramids. There are a spread of Cs–Br bond distances ranging from 3.71–3.79 Å. Ag1+ is bonded to four Br1- atoms to form AgBr4 tetrahedra that share corners with four CsBr7 pentagonal bipyramids, corners with two equivalent AgBr4 tetrahedra, and edges with seven CsBr7 pentagonal bipyramids. There are a spread of Ag–Br bond distances ranging from 2.71–2.80 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to five Cs1+ and one Ag1+ atom to form distorted BrCs5Ag octahedra that share corners with thirteen BrCs4Ag2 octahedra, edges with seven BrCs5Ag octahedra, and faces with two BrCs4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 26–62°. In the second Br1- site, Br1- is bonded to four Cs1+ and two equivalent Ag1+ atoms to form a mixture of distorted edge, corner, and face-sharing BrCs4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 15–62°. In the third Br1- site, Br1- is bonded to five Cs1+ and one Ag1+ atom to form a mixture of distorted edge, corner, and face-sharing BrCs5Ag octahedra. The corner-sharing octahedra tilt angles range from 15–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnHg2(SBr)2 by Materials Project

Hg2Sn(SBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two S2- and three Br1- atoms. Both Hg–S bond lengths are 2.40 Å. There are two shorter (3.38 Å) and one longer (3.43 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three S2- and two equivalent Br1- atoms. There are a spread of Hg–S bond distances ranging from 2.40–3.08 Å. There are one shorter (3.46 Å) and one longer (3.56 Å) Hg–Br bond lengths. Sn2+ is bonded to two S2- and three Br1- atoms to form distorted edge-sharing SnS2Br3 square pyramids. There are one shorter (3.01 Å) and one longer (3.08 Å) Sn–S bond lengths. There are a spread of Sn–Br bond distances ranging from 2.84–2.96 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one Sn2+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Hg2+ and one Sn2+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg2+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Hg2+ and two equivalent Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3C8(Br2N)8 by Materials Project

(FeBr4)2FeC6(NBr)6(BrCN)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two cyanogen bromide molecules, two tetrabromoiron molecules, and one FeC6(NBr)6 cluster. In the FeC6(NBr)6 cluster, Fe+2.67+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Fe–N bond distances ranging from 1.93–1.95 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one Br1- atom. The C–N bond length is 1.17 Å. The C–Br bond length is 1.79 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one Br1- atom. The C–N bond length is 1.17 Å. The C–Br bond length is 1.79 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one N3- and one Br1- atom. The C–N bond length is 1.17 Å. The C–Br bond length is 1.79 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Fe+2.67+ and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Fe+2.67+ and one C4+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Fe+2.67+ and one C4+ atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one C4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one C4+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one C4+ atom.

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