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DOE OSTI2020

Materials Data on Ta4S9Br8 by Materials Project

Ta4S9Br8 crystallizes in the tetragonal I4mm space group. The structure is zero-dimensional and consists of two Ta4S9Br8 clusters. Ta5+ is bonded to five S2- and two Br+0.25- atoms to form a mixture of face and corner-sharing TaS5Br2 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.48–2.54 Å. Both Ta–Br bond lengths are 2.50 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one S2- atom. The S–S bond length is 2.06 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one S2- atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Ta5+ atoms. There are two inequivalent Br+0.25- sites. In the first Br+0.25- site, Br+0.25- is bonded in a single-bond geometry to one Ta5+ atom. In the second Br+0.25- site, Br+0.25- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2SbBr6 by Materials Project

(Rb)2SbBr6 is alpha bismuth trifluoride-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of sixteen rubidium molecules and eight SbBr6 clusters. In each SbBr6 cluster, Sb2- is bonded in an octahedral geometry to six Br atoms. There are two shorter (2.67 Å) and four longer (2.68 Å) Sb–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Sb2- atom. In the second Br site, Br is bonded in a single-bond geometry to one Sb2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi20(PtBr12)3 by Materials Project

Bi20(PtBr12)3 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two Bi20(PtBr12)3 clusters. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in an octahedral geometry to six Bi+2.10+ atoms. There are three shorter (2.76 Å) and three longer (2.77 Å) Pt–Bi bond lengths. In the second Pt2- site, Pt2- is bonded in an octahedral geometry to six Bi+2.10+ atoms. There are two shorter (2.76 Å) and four longer (2.77 Å) Pt–Bi bond lengths. There are seven inequivalent Bi+2.10+ sites. In the first Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form BiPtBr4 square pyramids that share a cornercorner with one BiPtBr4 square pyramid, an edgeedge with one BiBr6 octahedra, and edges with four BiPtBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.81–3.24 Å. In the second Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form BiPtBr4 square pyramids that share a cornercorner with one BiPtBr4 square pyramid, an edgeedge with one BiBr6 octahedra, and edges with four BiPtBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.88–3.08 Å. In the third Bi+2.10+ site, Bi+2.10+ is bonded to six Br1- atoms to form edge-sharing BiBr6 octahedra. There are a spread of Bi–Br bond distances ranging from 2.83–3.02 Å. In the fourth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form a mixture of edge and corner-sharing BiPtBr4 square pyramids. There are two shorter (2.87 Å) and two longer (3.05 Å) Bi–Br bond lengths. In the fifth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form a mixture of edge and corner-sharing BiPtBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.88–3.03 Å. In the sixth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form BiPtBr4 square pyramids that share a cornercorner with one BiPtBr4 square pyramid, an edgeedge with one BiBr6 octahedra, and edges with four BiPtBr4 square pyramids. There are two shorter (2.81 Å) and two longer (3.24 Å) Bi–Br bond lengths. In the seventh Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form BiPtBr4 square pyramids that share a cornercorner with one BiPtBr4 square pyramid, an edgeedge with one BiBr6 octahedra, and edges with four equivalent BiPtBr4 square pyramids. There are two shorter (2.88 Å) and two longer (3.08 Å) Bi–Br bond lengths. There are eleven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi+2.10+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi+2.10+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+2.10+ atoms. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+2.10+ atoms. In the sixth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+2.10+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the eighth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+2.10+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the tenth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+2.10+ atoms. In the eleventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReW2Br by Materials Project

W2ReBr crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded to four equivalent W, four equivalent Re, and six equivalent Br atoms to form distorted WRe4W4Br6 tetrahedra that share corners with eighteen WRe4W4Br6 tetrahedra and faces with sixteen WW4Br4 tetrahedra. All W–W bond lengths are 2.78 Å. All W–Re bond lengths are 2.78 Å. All W–Br bond lengths are 3.21 Å. In the second W site, W is bonded to four equivalent W and four equivalent Br atoms to form distorted WW4Br4 tetrahedra that share corners with twelve equivalent WRe4W4Br6 tetrahedra, edges with twelve equivalent WW4Br4 tetrahedra, and faces with four equivalent WRe4W4Br6 tetrahedra. All W–Br bond lengths are 2.78 Å. Re is bonded in a distorted body-centered cubic geometry to four equivalent W and four equivalent Br atoms. All Re–Br bond lengths are 2.78 Å. Br is bonded in a distorted body-centered cubic geometry to ten W and four equivalent Re atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Al3Bi5Br12 by Materials Project

(Bi)5(AlBr4)3 is Iron carbide-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen AlBr4 clusters and six Bi clusters. In each AlBr4 cluster, Al is bonded in a tetrahedral geometry to four Br atoms. There are two shorter (2.32 Å) and two longer (2.34 Å) Al–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Al atom. In the second Br site, Br is bonded in a single-bond geometry to one Al atom. In each Bi cluster, there are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to three equivalent Bi atoms. All Bi–Bi bond lengths are 3.09 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. Both Bi–Bi bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th6FeBr15 by Materials Project

Th6FeBr15 crystallizes in the cubic Im-3m space group. The structure is three-dimensional and consists of two Th6FeBr15 frameworks. Th is bonded to one Fe and five Br atoms to form a mixture of edge and corner-sharing ThFeBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Th–Fe bond length is 2.77 Å. There are four shorter (2.94 Å) and one longer (3.05 Å) Th–Br bond lengths. Fe is bonded in an octahedral geometry to six equivalent Th atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a linear geometry to two equivalent Th atoms. In the second Br site, Br is bonded in an L-shaped geometry to two equivalent Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg8Br3O4 by Materials Project

HgBrHg7(O2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two HgBr ribbons oriented in the (0, 1, 0) direction and two Hg7(O2Br)2 sheets oriented in the (0, 0, 1) direction. In each HgBr ribbon, Hg+1.38+ is bonded in a 2-coordinate geometry to one Hg+1.38+ and two equivalent Br1- atoms. The Hg–Hg bond length is 2.64 Å. There are one shorter (2.58 Å) and one longer (3.01 Å) Hg–Br bond lengths. Br1- is bonded in an L-shaped geometry to two equivalent Hg+1.38+ atoms. In each Hg7(O2Br)2 sheet, there are seven inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a distorted see-saw-like geometry to two O2- and two Br1- atoms. There are one shorter (2.18 Å) and one longer (2.39 Å) Hg–O bond lengths. There are one shorter (2.66 Å) and one longer (2.90 Å) Hg–Br bond lengths. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There are a spread of Hg–O bond distances ranging from 2.18–2.52 Å. The Hg–Br bond length is 2.88 Å. In the third Hg+1.38+ site, Hg+1.38+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Hg–O bond lengths. In the fourth Hg+1.38+ site, Hg+1.38+ is bonded in a 1-coordinate geometry to three O2- and one Br1- atom. There are a spread of Hg–O bond distances ranging from 2.54–2.92 Å. The Hg–Br bond length is 3.48 Å. In the fifth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted linear geometry to two O2- and one Br1- atom. There are one shorter (2.03 Å) and one longer (2.08 Å) Hg–O bond lengths. The Hg–Br bond length is 3.13 Å. In the sixth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- and three Br1- atoms. The Hg–O bond length is 2.20 Å. There are a spread of Hg–Br bond distances ranging from 3.25–3.33 Å. In the seventh Hg+1.38+ site, Hg+1.38+ is bonded in a trigonal planar geometry to three O2- and one Br1- atom. There are a spread of Hg–O bond distances ranging from 2.22–2.29 Å. The Hg–Br bond length is 3.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Hg+1.38+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Hg+1.38+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Hg+1.38+ atoms. In the fourth O2- site, O2- is bonded to four Hg+1.38+ atoms to form distorted corner-sharing OHg4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg+1.38+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to five Hg+1.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn7(SBr5)2 by Materials Project

Sn7(SBr5)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Sn7(SBr5)2 sheet oriented in the (0, 1, 0) direction. there are seven inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted trigonal non-coplanar geometry to one S2- and two Br1- atoms. The Sn–S bond length is 2.54 Å. There are one shorter (2.69 Å) and one longer (2.83 Å) Sn–Br bond lengths. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to one S2- and two Br1- atoms. The Sn–S bond length is 2.54 Å. There are one shorter (2.79 Å) and one longer (2.88 Å) Sn–Br bond lengths. In the third Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to two S2- and three Br1- atoms. There are one shorter (2.70 Å) and one longer (2.75 Å) Sn–S bond lengths. There are a spread of Sn–Br bond distances ranging from 2.80–3.34 Å. In the fourth Sn2+ site, Sn2+ is bonded to five Br1- atoms to form distorted corner-sharing SnBr5 trigonal bipyramids. There are a spread of Sn–Br bond distances ranging from 2.77–3.34 Å. In the fifth Sn2+ site, Sn2+ is bonded to one S2- and four Br1- atoms to form corner-sharing SnSBr4 square pyramids. The Sn–S bond length is 2.58 Å. There are a spread of Sn–Br bond distances ranging from 2.83–3.27 Å. In the sixth Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.63–2.82 Å. In the seventh Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to one S2- and three Br1- atoms. The Sn–S bond length is 2.58 Å. There are a spread of Sn–Br bond distances ranging from 2.82–3.32 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to three Sn2+ atoms. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two Sn2+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Sn2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Sn2+ atoms. In the fourth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the fifth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the seventh Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi9Rh2Br3 by Materials Project

Rh4Bi18BrRh2Bi9Br(Br)7 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of fourteen hydrobromic acid molecules; one Rh2Bi9Br ribbon oriented in the (0, 1, 0) direction; and two Rh4Bi18Br ribbons oriented in the (0, 1, 0) direction. In the Rh2Bi9Br ribbon, Rh is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.80–2.90 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted single-bond geometry to one Rh atom. In the second Bi site, Bi is bonded in a 7-coordinate geometry to two equivalent Rh atoms. In the third Bi site, Bi is bonded in a 7-coordinate geometry to two equivalent Rh atoms. In the fourth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. In the fifth Bi site, Bi is bonded in a 3-coordinate geometry to two equivalent Rh and one Br atom. The Bi–Br bond length is 3.37 Å. In the sixth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. Br is bonded in a 1-coordinate geometry to one Bi atom. In each Rh4Bi18Br ribbon, there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.80–2.90 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.81–2.92 Å. There are twelve inequivalent Bi sites. In the first Bi site, Bi is bonded in an L-shaped geometry to two equivalent Rh atoms. In the second Bi site, Bi is bonded in a distorted single-bond geometry to one Rh atom. In the third Bi site, Bi is bonded in a distorted single-bond geometry to one Rh atom. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to two Rh atoms. In the fifth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. In the sixth Bi site, Bi is bonded in an L-shaped geometry to two equivalent Rh atoms. In the seventh Bi site, Bi is bonded in a 6-coordinate geometry to two Rh atoms. In the eighth Bi site, Bi is bonded in a 6-coordinate geometry to two Rh atoms. In the ninth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. In the tenth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. In the eleventh Bi site, Bi is bonded in a 2-coordinate geometry to two Rh atoms. In the twelfth Bi site, Bi is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rh and one Br atom. The Bi–Br bond length is 3.30 Å. Br is bonded in a single-bond geometry to one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMo6Br13 by Materials Project

NaMo6Br13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.91–3.57 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing MoBr5 square pyramids. There are four shorter (2.62 Å) and one longer (2.81 Å) Mo–Br bond lengths. In the second Mo2+ site, Mo2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.60–2.82 Å. In the third Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are three shorter (2.62 Å) and two longer (2.63 Å) Mo–Br bond lengths. In the fourth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.59–2.64 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are one shorter (2.61 Å) and four longer (2.62 Å) Mo–Br bond lengths. In the sixth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.59–2.63 Å. There are thirteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to three Mo2+ atoms. In the second Br1- site, Br1- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo2+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to one Na1+ and three Mo2+ atoms. In the fourth Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Mo2+ atoms. In the sixth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo2+ atom. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the eighth Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the ninth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo2+ atom. In the tenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the eleventh Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the twelfth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the thirteenth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgMo6Br13 by Materials Project

Mo6AgBr13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.61–2.75 Å. In the second Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one AgBr4 trigonal pyramid and edges with four MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.62–2.64 Å. In the third Mo2+ site, Mo2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.60–2.76 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one AgBr4 trigonal pyramid and edges with four MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.59–2.64 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one AgBr4 trigonal pyramid and edges with four MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.61–2.64 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one AgBr4 trigonal pyramid and edges with four MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.60–2.65 Å. Ag1+ is bonded to four Br1- atoms to form distorted AgBr4 trigonal pyramids that share corners with four MoBr5 square pyramids. There are a spread of Ag–Br bond distances ranging from 2.69–2.91 Å. There are thirteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the sixth Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the seventh Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Ag1+ atom. In the eighth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Ag1+ atom. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the tenth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Mo2+ atoms. In the eleventh Br1- site, Br1- is bonded in a bent 150 degrees geometry to one Mo2+ and one Ag1+ atom. In the twelfth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Ag1+ atom. In the thirteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Mo2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on In2Br3 by Materials Project

InIn7Br12 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four indium molecules and one In7Br12 framework. In the In7Br12 framework, there are seven inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are two shorter (2.60 Å) and one longer (2.67 Å) In–Br bond lengths. In the second In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.61–2.66 Å. In the third In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.60–2.64 Å. In the fourth In+1.50+ site, In+1.50+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.17–3.39 Å. In the fifth In+1.50+ site, In+1.50+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of In–Br bond distances ranging from 3.35–3.54 Å. In the sixth In+1.50+ site, In+1.50+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (3.26 Å) and two longer (3.37 Å) In–Br bond lengths. In the seventh In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are two shorter (2.64 Å) and one longer (2.66 Å) In–Br bond lengths. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to two In+1.50+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In+1.50+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.50+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.50+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to two In+1.50+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to three In+1.50+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the ninth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.50+ atom. In the eleventh Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two In+1.50+ atoms. In the twelfth Br1- site, Br1- is bonded in a 3-coordinate geometry to three In+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2SbBr6 by Materials Project

(Rb)2SbBr6 is Fluorite structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of four rubidium molecules and two SbBr6 clusters. In each SbBr6 cluster, Sb2- is bonded in an octahedral geometry to six Br atoms. All Sb–Br bond lengths are 2.72 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Sb2- atom. In the second Br site, Br is bonded in a single-bond geometry to one Sb2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6PbCBr3N by Materials Project

CH3NH3PbBr3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one methylammonium molecule and one Pb4C3H18(NBr4)3 framework. In the Pb4C3H18(NBr4)3 framework, there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Pb–Br bond distances ranging from 2.96–3.14 Å. In the second Pb2+ site, Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Pb–Br bond distances ranging from 2.96–3.14 Å. In the third Pb2+ site, Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Pb–Br bond distances ranging from 2.96–3.14 Å. In the fourth Pb2+ site, Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Pb–Br bond distances ranging from 2.96–3.14 Å. There are three inequivalent C2- sites. In the first C2- site, C2- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C2- site, C2- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one C2- and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted tetrahedral geometry to one C2- and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted tetrahedral geometry to one C2- and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are seventeen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Br1- atom. The H–Br bond length is 2.25 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Br1- atom. The H–Br bond length is 2.28 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Br1- atom. The H–Br bond length is 2.25 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two Pb2+ atoms. In the second Br1- site, Br1- is bonded in a linear geometry to two Pb2+ atoms. In the third Br1- site, Br1- is bonded in a linear geometry to two Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a linear geometry to two Pb2+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Pb2+ and one H1+ atom. In the sixth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Pb2+ and one H1+ atom. In the seventh Br1- site, Br1- is bonded in a distorted linear geometry to two Pb2+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Pb2+ and one H1+ atom. In the ninth Br1- site, Br1- is bonded in a linear geometry to two Pb2+ atoms. In the tenth Br1- site, Br1- is bonded in a linear geometry to two Pb2+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted linear geometry to two Pb2+ atoms. In the twelfth Br1- site, Br1- is bonded in a linear geometry to two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiBr3 by Materials Project

SiBr3 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four tribromosilane molecules. Si is bonded in a distorted trigonal non-coplanar geometry to three Br atoms. All Si–Br bond lengths are 2.22 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Si atom. In the second Br site, Br is bonded in a single-bond geometry to one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmMoBrO4 by Materials Project

SmMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.67 Å. There are one shorter (2.96 Å) and two longer (2.97 Å) Sm–Br bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to seven O2- and one Br1- atom. There are a spread of Sm–O bond distances ranging from 2.36–2.88 Å. The Sm–Br bond length is 3.04 Å. There are two 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 1.77–1.82 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 1.77–1.83 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+, one Mo6+, and three equivalent Br1- atoms. There are a spread of O–Br bond distances ranging from 3.42–3.64 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.19 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sm3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.42 Å) and one longer (3.47 Å) O–Br bond lengths. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.37 Å) and one longer (3.50 Å) O–Br bond lengths. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.14 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sm3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sm3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Sm3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Sm3+ and nine O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2BiBr5O2 by Materials Project

KOBrKBiOBr(Br)3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of twenty-four hydrobromic acid molecules; four KOBr clusters; and four KBiOBr ribbons oriented in the (1, 0, 0) direction. In each KOBr cluster, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.60 Å. In the second K1+ site, K1+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.71 Å. O2- is bonded in a distorted trigonal planar geometry to two K1+ and one Br+0.20+ atom. The O–Br bond length is 1.78 Å. Br+0.20+ is bonded in a single-bond geometry to one O2- atom. In each KBiOBr ribbon, K1+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- atoms. There are one shorter (2.77 Å) and one longer (3.32 Å) K–O bond lengths. Bi1+ is bonded in a single-bond geometry to one O2- atom. The Bi–O bond length is 2.28 Å. O2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Bi1+, and one Br+0.20+ atom. The O–Br bond length is 1.88 Å. Br+0.20+ is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th6NiBr15 by Materials Project

Th6NiBr15 crystallizes in the cubic Im-3m space group. The structure is three-dimensional and consists of two Th6NiBr15 frameworks. Th is bonded to one Ni and five Br atoms to form a mixture of edge and corner-sharing ThNiBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Th–Ni bond length is 2.82 Å. There are four shorter (2.94 Å) and one longer (3.08 Å) Th–Br bond lengths. Ni is bonded in an octahedral geometry to six equivalent Th atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a linear geometry to two equivalent Th atoms. In the second Br site, Br is bonded in an L-shaped geometry to two equivalent Th atoms.

36 MATERIALS SCIENCE↗