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DOE OSTI2020

Materials Data on Li2H2BrN by Materials Project

Li2Br(NH2) crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent H1+ and two Br1- atoms. Both Li–H bond lengths are 2.10 Å. There are one shorter (2.61 Å) and one longer (3.06 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent H1+ and two Br1- atoms. Both Li–H bond lengths are 1.96 Å. There are one shorter (2.60 Å) and one longer (2.84 Å) Li–Br bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent N3-, two H1+, and one Br1- atom. There are one shorter (2.12 Å) and one longer (2.16 Å) Li–N bond lengths. There is one shorter (1.81 Å) and one longer (2.03 Å) Li–H bond length. The Li–Br bond length is 2.72 Å. N3- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one N3- atom. The N–N bond length is 1.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a T-shaped geometry to one Li1+ and two Br1- atoms. There is one shorter (1.91 Å) and one longer (1.99 Å) H–Br bond length. In the second H1+ site, H1+ is bonded in a T-shaped geometry to three Li1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent H1+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on AgB11H6CBr6 by Materials Project

Ag(BBr)5B5CH6BBr crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four bromoborane molecules; four B5CH6 clusters; and two Ag(BBr)5 ribbons oriented in the (1, 0, 0) direction. In each B5CH6 cluster, there are three inequivalent B+0.27+ sites. In the first B+0.27+ site, B+0.27+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the second B+0.27+ site, B+0.27+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the third B+0.27+ site, B+0.27+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. C4- is bonded in a 1-coordinate geometry to five B+0.27+ and one H1+ atom. The C–H bond length is 1.08 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+0.27+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+0.27+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+0.27+ atom. In each Ag(BBr)5 ribbon, Ag1+ is bonded to six Br1- atoms to form corner-sharing AgBr6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ag–Br bond distances ranging from 2.83–3.02 Å. There are three inequivalent B+0.27+ sites. In the first B+0.27+ site, B+0.27+ is bonded in a single-bond geometry to one Br1- atom. The B–Br bond length is 1.98 Å. In the second B+0.27+ site, B+0.27+ is bonded in a single-bond geometry to one Br1- atom. The B–Br bond length is 1.97 Å. In the third B+0.27+ site, B+0.27+ is bonded in a single-bond geometry to one Br1- atom. The B–Br bond length is 1.98 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one B+0.27+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ag1+ and one B+0.27+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ag1+ and one B+0.27+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on BaY3Br11 by Materials Project

BaY3Br11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.03–3.62 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Br1- atoms to form corner-sharing YBr6 octahedra. The corner-sharing octahedra tilt angles range from 2–33°. There are a spread of Y–Br bond distances ranging from 2.80–2.83 Å. In the second Y3+ site, Y3+ is bonded to six Br1- atoms to form corner-sharing YBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of Y–Br bond distances ranging from 2.80–2.83 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the fourth Br1- site, Br1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the sixth Br1- site, Br1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the seventh Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the eighth Br1- site, Br1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the ninth Br1- site, Br1- is bonded in a linear geometry to two equivalent Y3+ atoms. Both Br–Y bond lengths are 2.83 Å.

36 MATERIALS SCIENCE↗
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Materials Data on AgBrO4 by Materials Project

AgO4Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag3+ and one Br5+ atom. The O–Br bond length is 1.67 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag3+ and one Br5+ atom. The O–Br bond length is 1.67 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag3+ and one Br5+ atom. The O–Br bond length is 1.66 Å. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ag3+ and one Br5+ atom. The O–Br bond length is 1.66 Å. Br5+ is bonded in a tetrahedral geometry to four O2- atoms.

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Materials Data on AgBrO4 by Materials Project

AgO4Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag3+ is bonded to seven O2- atoms to form distorted AgO7 pentagonal bipyramids that share corners with two equivalent AgO7 pentagonal bipyramids, corners with seven equivalent BrO4 tetrahedra, and edges with two equivalent AgO7 pentagonal bipyramids. There are a spread of Ag–O bond distances ranging from 2.41–2.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag3+ and one Br5+ atom. The O–Br bond length is 1.66 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag3+ and one Br5+ atom. The O–Br bond length is 1.68 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag3+ and one Br5+ atom. The O–Br bond length is 1.68 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag3+ and one Br5+ atom. The O–Br bond length is 1.65 Å. Br5+ is bonded to four O2- atoms to form BrO4 tetrahedra that share corners with seven equivalent AgO7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on BaYBr5 by Materials Project

BaYBr5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted BaBr7 hexagonal pyramids that share corners with five YBr6 octahedra and edges with two equivalent YBr6 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Ba–Br bond distances ranging from 3.09–3.61 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.18–3.77 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Br1- atoms to form distorted YBr6 octahedra that share a cornercorner with one BaBr7 hexagonal pyramid, edges with two equivalent BaBr7 hexagonal pyramids, and a faceface with one YBr6 octahedra. There are a spread of Y–Br bond distances ranging from 2.72–2.97 Å. In the second Y3+ site, Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with four equivalent BaBr7 hexagonal pyramids and a faceface with one YBr6 octahedra. There are a spread of Y–Br bond distances ranging from 2.69–2.96 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ba2+ and two Y3+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two Y3+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and one Y3+ atom. In the eighth Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the tenth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on BaYBr5 by Materials Project

BaYBr5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.42–3.72 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.42–3.94 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Br1- atoms to form corner-sharing YBr6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Y–Br bond distances ranging from 2.74–2.82 Å. In the second Y3+ site, Y3+ is bonded to six Br1- atoms to form corner-sharing YBr6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Y–Br bond distances ranging from 2.75–2.91 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the seventh Br1- site, Br1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the tenth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba4Br6O by Materials Project

Ba4OBr6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and five Br1- atoms. The Ba–O bond length is 2.37 Å. There are a spread of Ba–Br bond distances ranging from 3.37–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Ba–O bond length is 2.41 Å. There are a spread of Ba–Br bond distances ranging from 3.30–3.60 Å. In the third Ba2+ site, Ba2+ is bonded to six Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ba–Br bond distances ranging from 3.18–3.38 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one O2- and six Br1- atoms. The Ba–O bond length is 2.41 Å. There are a spread of Ba–Br bond distances ranging from 3.29–3.58 Å. O2- is bonded in a trigonal planar geometry to three Ba2+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to four Ba2+ atoms. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to four Ba2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the sixth Br1- site, Br1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing BrBa4 trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on SrCa3(BrN)2 by Materials Project

SrCa3(NBr)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded to three N3- and three Br1- atoms to form distorted SrBr3N3 octahedra that share corners with six equivalent CaBr3N3 octahedra, edges with two equivalent SrBr3N3 octahedra, and edges with six CaBr3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.59 Å) and one longer (2.61 Å) Sr–N bond lengths. There are one shorter (3.15 Å) and two longer (3.18 Å) Sr–Br bond lengths. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to three N3- and three Br1- atoms. There are one shorter (2.46 Å) and two longer (2.48 Å) Ca–N bond lengths. There are two shorter (3.23 Å) and one longer (3.26 Å) Ca–Br bond lengths. In the second Ca2+ site, Ca2+ is bonded to three N3- and three Br1- atoms to form distorted CaBr3N3 octahedra that share corners with six equivalent SrBr3N3 octahedra, edges with two equivalent SrBr3N3 octahedra, and edges with six CaBr3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are one shorter (2.47 Å) and two longer (2.48 Å) Ca–N bond lengths. There are two shorter (3.09 Å) and one longer (3.11 Å) Ca–Br bond lengths. In the third Ca2+ site, Ca2+ is bonded to three N3- and three Br1- atoms to form distorted CaBr3N3 octahedra that share edges with four equivalent SrBr3N3 octahedra and edges with six CaBr3N3 octahedra. There are two shorter (2.51 Å) and one longer (2.53 Å) Ca–N bond lengths. There are one shorter (3.13 Å) and two longer (3.15 Å) Ca–Br bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Sr2+ and four Ca2+ atoms to form edge-sharing NSr2Ca4 octahedra. In the second N3- site, N3- is bonded to one Sr2+ and five Ca2+ atoms to form edge-sharing NSrCa5 octahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and four Ca2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to one Sr2+ and five Ca2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on RbCoBr3 by Materials Project

RbCoBr3 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with six equivalent RbBr12 cuboctahedra, corners with six CoBr6 octahedra, faces with eight equivalent RbBr12 cuboctahedra, and faces with six CoBr6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Rb–Br bond distances ranging from 3.69–4.02 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six equivalent Br1- atoms to form CoBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent CoBr6 octahedra. There are three shorter (2.57 Å) and three longer (2.59 Å) Co–Br bond lengths. In the second Co2+ site, Co2+ is bonded to six equivalent Br1- atoms to form CoBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent CoBr6 octahedra. All Co–Br bond lengths are 2.58 Å. In the third Co2+ site, Co2+ is bonded to six equivalent Br1- atoms to form CoBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent CoBr6 octahedra. There are three shorter (2.57 Å) and three longer (2.58 Å) Co–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Co2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Co2+ atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3ErBr6 by Materials Project

Li3ErBr6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with three equivalent ErBr6 octahedra, and edges with five LiBr6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Li–Br bond distances ranging from 2.75–2.88 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with three equivalent ErBr6 octahedra, and edges with five LiBr6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Li–Br bond distances ranging from 2.74–2.91 Å. In the third Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent ErBr6 octahedra, corners with four LiBr6 octahedra, edges with two equivalent ErBr6 octahedra, and edges with four LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–Br bond distances ranging from 2.74–2.94 Å. Er3+ is bonded to six Br1- atoms to form ErBr6 octahedra that share corners with two equivalent LiBr6 octahedra and edges with eight LiBr6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Er–Br bond lengths are 2.79 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Er3+ atom. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Er3+ atom. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Er3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CoBrO by Materials Project

CoOBr crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two CoOBr sheets oriented in the (0, 0, 1) direction. there are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.00 Å. There are a spread of Co–Br bond distances ranging from 2.59–2.75 Å. In the second Co3+ site, Co3+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Co–O bond distances ranging from 1.90–1.99 Å. There are a spread of Co–Br bond distances ranging from 2.60–2.75 Å. In the third Co3+ site, Co3+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Co–O bond distances ranging from 1.90–1.99 Å. There are a spread of Co–Br bond distances ranging from 2.61–2.77 Å. In the fourth Co3+ site, Co3+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Co–O bond distances ranging from 1.90–1.99 Å. There are a spread of Co–Br bond distances ranging from 2.61–2.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Co3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on FeTe3BrO7 by Materials Project

FeTe3O7Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–2.05 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.13 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.90–2.46 Å. The Te–Br bond length is 3.28 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and three equivalent Br1- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.96 Å. There are a spread of Te–Br bond distances ranging from 3.21–3.37 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+, one Te4+, and one Br1- atom. The O–Br bond length is 3.37 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ and one Br1- atom. The O–Br bond length is 3.42 Å. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. Br1- is bonded in a 6-coordinate geometry to four Te4+ and two O2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ca2Cd(BrO2)6 by Materials Project

(CaO5Br2)2Cd(OBr)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Cd(OBr)2 clusters and two CaO5Br2 ribbons oriented in the (1, 1, 0) direction. In each Cd(OBr)2 cluster, Cd2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cd–O bond lengths are 2.13 Å. O2- is bonded in a water-like geometry to one Cd2+ and one Br3+ atom. The O–Br bond length is 1.83 Å. Br3+ is bonded in a single-bond geometry to one O2- atom. In each CaO5Br2 ribbon, Ca2+ is bonded to five O2- atoms to form distorted edge-sharing CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.23–2.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Br3+ atom. The O–Br bond length is 1.73 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Br3+ atom. The O–Br bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a linear geometry to one Ca2+ and one Br3+ atom. The O–Br bond length is 1.72 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a water-like geometry to two O2- atoms. In the second Br3+ site, Br3+ is bonded in a single-bond geometry to one O2- atom.

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DOE OSTI2020

Materials Data on Mn2BrO3 by Materials Project

Mn2O3Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent Br1- atoms to form distorted edge-sharing MnBr2O4 octahedra. There is two shorter (1.99 Å) and two longer (2.00 Å) Mn–O bond length. Both Mn–Br bond lengths are 2.71 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one Br1- atom to form distorted edge-sharing MnBrO5 octahedra. There is three shorter (1.96 Å) and two longer (1.99 Å) Mn–O bond length. The Mn–Br bond length is 2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ and one Br1- atom. The O–Br bond length is 2.90 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ and one Br1- atom. The O–Br bond length is 2.98 Å. Br1- is bonded in a 6-coordinate geometry to three Mn+3.50+ and three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgC4Br3N by Materials Project

Hg2C4NBr5C4NBr crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two C4NBr clusters and two Hg2C4NBr5 ribbons oriented in the (0, 0, 1) direction. In each C4NBr cluster, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.30 Å. The C–N bond length is 1.28 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.26 Å. In the fourth C1+ site, C1+ is bonded in a distorted linear geometry to one C1+ and one Br1- atom. The C–Br bond length is 1.77 Å. N3- is bonded in a linear geometry to two C1+ atoms. Br1- is bonded in a single-bond geometry to one C1+ atom. In each Hg2C4NBr5 ribbon, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.46–3.60 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted trigonal bipyramidal geometry to one N3- and four Br1- atoms. The Hg–N bond length is 2.74 Å. There are a spread of Hg–Br bond distances ranging from 2.47–3.53 Å. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–C bond length. In the second C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one Br1- atom. The C–Br bond length is 1.76 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.32 Å. The C–N bond length is 1.19 Å. In the fourth C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. N3- is bonded in a 2-coordinate geometry to one Hg2+ and one C1+ atom. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two Hg2+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one C1+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3GdBr6 by Materials Project

Na3GdBr6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with nine NaBr6 octahedra, edges with three equivalent GdBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are three shorter (2.98 Å) and three longer (3.10 Å) Na–Br bond lengths. In the second Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with three equivalent NaBr6 octahedra, corners with six equivalent GdBr6 octahedra, edges with three equivalent NaBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are three shorter (2.97 Å) and three longer (3.06 Å) Na–Br bond lengths. In the third Na1+ site, Na1+ is bonded to six Br1- atoms to form distorted NaBr6 octahedra that share corners with three equivalent GdBr6 octahedra, corners with six equivalent NaBr6 octahedra, edges with three equivalent NaBr6 octahedra, and a faceface with one GdBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are three shorter (3.02 Å) and three longer (3.10 Å) Na–Br bond lengths. Gd3+ is bonded to six Br1- atoms to form GdBr6 octahedra that share corners with nine NaBr6 octahedra, edges with three equivalent NaBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are three shorter (2.84 Å) and three longer (2.86 Å) Gd–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Gd3+ atom. In the second Br1- site, Br1- is bonded to three Na1+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Gd trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(WBr3)3 by Materials Project

Bi(WBr3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one BiBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of W–Br bond distances ranging from 2.62–2.68 Å. In the second W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one BiBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are one shorter (2.64 Å) and four longer (2.65 Å) W–Br bond lengths. In the third W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one BiBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of W–Br bond distances ranging from 2.63–2.68 Å. Bi3+ is bonded to six Br1- atoms to form distorted BiBr6 octahedra that share corners with three WBr5 square pyramids and an edgeedge with one BiBr6 octahedra. There are a spread of Bi–Br bond distances ranging from 2.66–3.28 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one W2+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one W2+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a bent 120 degrees geometry to one W2+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Bi3+ atoms. In the fifth Br1- site, Br1- is bonded in a 9-coordinate geometry to three W2+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Bi3+ atom. In the seventh Br1- site, Br1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the eighth Br1- site, Br1- is bonded in a 8-coordinate geometry to three W2+ atoms. In the ninth Br1- site, Br1- is bonded in a 9-coordinate geometry to three W2+ atoms.

36 MATERIALS SCIENCE↗