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DOE OSTI2020

Materials Data on Fe3PWC15BrO15 by Materials Project

WFe(CO)4Fe2C6O6BrP(CO)5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules, four phosphine molecules, four tungsten molecules, four Fe(CO)4 clusters, and four Fe2C6O6Br clusters. In each Fe(CO)4 cluster, Fe+2.67+ is bonded in a distorted see-saw-like geometry to four C+0.80+ atoms. There are a spread of Fe–C bond distances ranging from 1.79–1.84 Å. There are four inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+0.80+ site, C+0.80+ is bonded in a distorted single-bond geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In each Fe2C6O6Br cluster, there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a distorted trigonal pyramidal geometry to three C+0.80+ and one Br1- atom. There are a spread of Fe–C bond distances ranging from 1.79–1.82 Å. The Fe–Br bond length is 2.47 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a distorted see-saw-like geometry to three C+0.80+ and one Br1- atom. There are a spread of Fe–C bond distances ranging from 1.79–1.82 Å. The Fe–Br bond length is 2.46 Å. There are six inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.80+ site, C+0.80+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. Br1- is bonded in a 3-coordinate geometry to two Fe+2.67+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on H15RhBr3N5 by Materials Project

RhN5H15Br(Br)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules and four RhN5H15Br clusters. In each RhN5H15Br cluster, Rh3+ is bonded in an octahedral geometry to five N3- and one Br1- atom. All Rh–N bond lengths are 2.09 Å. The Rh–Br bond length is 2.53 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Rh3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Rh3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Rh3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Rh3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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- atom. 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 N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Br1- is bonded in a single-bond geometry to one Rh3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on H8C2SeS2(BrN2)2 by Materials Project

C2N4H8SeS2BrBr crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrobromic acid molecules and two C2N4H8SeS2Br ribbons oriented in the (0, 0, 1) direction. In each C2N4H8SeS2Br ribbon, there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.32 Å. The C–S bond length is 1.77 Å. In the second C3+ site, C3+ is bonded in a distorted bent 120 degrees geometry to two N3- and one S2- atom. There is one shorter (1.26 Å) and one longer (1.50 Å) C–N bond length. The C–S bond length is 1.78 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted tetrahedral geometry to one C3+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.07 Å. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. The N–H bond length is 1.04 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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- atom. 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 N3- and one Br2+ atom. The H–Br bond length is 2.19 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Br2+ atom. The H–Br bond length is 2.21 Å. Se2- is bonded in a distorted water-like geometry to two S2- atoms. There are one shorter (2.21 Å) and one longer (2.25 Å) Se–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one C3+ and one Se2- atom. In the second S2- site, S2- is bonded in a water-like geometry to one C3+ and one Se2- atom. Br2+ is bonded in a 2-coordinate geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on KZnH4Br3O2 by Materials Project

KZnH4O2Br3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to two O2- and six Br1- atoms. There are one shorter (2.84 Å) and one longer (2.89 Å) K–O bond lengths. There are a spread of K–Br bond distances ranging from 3.40–3.74 Å. Zn2+ is bonded in a tetrahedral geometry to one O2- and three Br1- atoms. The Zn–O bond length is 2.12 Å. There are a spread of Zn–Br bond distances ranging from 2.39–2.42 Å. There are four inequivalent H1+ sites. In the first 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 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- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Zn2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two H1+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to one K1+ and one Zn2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CaZn2H12(BrO)6 by Materials Project

Ca(H2O)6(ZnBr3)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four Ca(H2O)6 clusters and four ZnBr3 clusters. In each Ca(H2O)6 cluster, Ca2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.37 Å) and four longer (2.38 Å) Ca–O bond lengths. There are six 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third 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 fourth 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 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 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In each ZnBr3 cluster, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Br1- atoms to form edge-sharing ZnBr4 tetrahedra. There are a spread of Zn–Br bond distances ranging from 2.39–2.53 Å. In the second Zn2+ site, Zn2+ is bonded to four Br1- atoms to form edge-sharing ZnBr4 tetrahedra. There are a spread of Zn–Br bond distances ranging from 2.40–2.51 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Zn2+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(BrO)2 by Materials Project

Ba3(OBr)2 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 two equivalent O2- and four equivalent Br1- atoms to form distorted corner-sharing BaBr4O2 octahedra. The corner-sharing octahedral tilt angles are 63°. Both Ba–O bond lengths are 2.57 Å. There are two shorter (3.30 Å) and two longer (3.36 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three equivalent O2- and two equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.65 Å. There are one shorter (3.40 Å) and one longer (3.52 Å) Ba–Br bond lengths. O2- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing OBa4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba2YBr7 by Materials Project

Ba2YBr7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.56 Å. Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.88–3.01 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on BaYBr5 by Materials Project

BaYBr5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to seven Br1- atoms to form BaBr7 pentagonal bipyramids that share corners with four equivalent YBr6 octahedra, edges with two equivalent YBr6 octahedra, and edges with two equivalent BaBr7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Ba–Br bond distances ranging from 3.20–3.43 Å. Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with two equivalent YBr6 octahedra, corners with four equivalent BaBr7 pentagonal bipyramids, and edges with two equivalent BaBr7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Y–Br bond distances ranging from 2.75–2.86 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. 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 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BaYBr5 by Materials Project

BaYBr5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.39–3.73 Å. Y3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.90–3.16 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the second Br1- site, Br1- is bonded to three equivalent Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing BrBa3Y tetrahedra. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BaY2Br8 by Materials Project

BaY2Br8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.44 Å. Y3+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.60–2.92 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Y3+ atom. 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 2-coordinate geometry to one Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LiH2BrO by Materials Project

LiBrH2O crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and four equivalent Br1- atoms to form distorted edge-sharing LiBr4O2 octahedra. Both Li–O bond lengths are 2.09 Å. All Li–Br bond lengths are 2.86 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent O2- and four equivalent Br1- atoms. Both Li–O bond lengths are 2.07 Å. There are two shorter (2.68 Å) and two longer (3.11 Å) Li–Br bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded to two Li1+ and two equivalent H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaBr5 by Materials Project

BaLaBr5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.20–3.95 Å. La3+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of La–Br bond distances ranging from 2.93–3.15 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ atoms. In the third Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SrLaBr5 by Materials Project

SrLaBr5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one SrLaBr5 sheet oriented in the (-1, 0, 1) direction. Sr2+ is bonded to seven Br1- atoms to form distorted SrBr7 pentagonal bipyramids that share edges with two equivalent SrBr7 pentagonal bipyramids, edges with two equivalent LaBr7 pentagonal bipyramids, and faces with two equivalent SrBr7 pentagonal bipyramids. There are a spread of Sr–Br bond distances ranging from 3.07–3.36 Å. La3+ is bonded to seven Br1- atoms to form distorted LaBr7 pentagonal bipyramids that share edges with two equivalent SrBr7 pentagonal bipyramids and edges with four equivalent LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.96–3.17 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sr2+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SrLaBr5 by Materials Project

SrLaBr5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr2+ is bonded to seven Br1- atoms to form distorted edge-sharing SrBr7 pentagonal bipyramids. There are a spread of Sr–Br bond distances ranging from 3.03–3.46 Å. La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 3.06–3.19 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sr2+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent La3+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on H8C2BrN by Materials Project

C2NH8Br crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four C2NH8Br ribbons oriented in the (0, 1, 0) direction. there are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. 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 to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. 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. N3- is bonded in a tetrahedral geometry to two C2- and two H1+ atoms. Both N–H bond lengths are 1.05 Å. There are seven 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 C2- 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 2.29 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- 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 N3- and one Br1- atom. The H–Br bond length is 2.28 Å. Br1- is bonded in a distorted L-shaped geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScH6Br3N2 by Materials Project

ScN2H6Br3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ScN2H6Br3 clusters. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to three N3- and three Br1- atoms to form edge-sharing ScBr3N3 octahedra. There are two shorter (2.28 Å) and one longer (2.29 Å) Sc–N bond lengths. There are a spread of Sc–Br bond distances ranging from 2.56–2.73 Å. In the second Sc3+ site, Sc3+ is bonded to one N3- and five Br1- atoms to form edge-sharing ScBr5N octahedra. The Sc–N bond length is 2.26 Å. There are a spread of Sc–Br bond distances ranging from 2.61–2.79 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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- atom. 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 N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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 N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sc3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sc3+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Sc3+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two Sc3+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Sc3+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Sc3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH4Au(Br2O)2 by Materials Project

NaAuH4(OBr2)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaAuH4(OBr2)2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and three Br1- atoms. There are two shorter (2.43 Å) and two longer (2.55 Å) Na–O bond lengths. There are a spread of Na–Br bond distances ranging from 3.15–3.29 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.47–2.49 Å. There are two 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Au3+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to one Na1+ and one Au3+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to one Na1+ and one Au3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Au3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi3(BrO2)2 by Materials Project

LiBi3(O2Br)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.07 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.29 Å. There are two shorter (3.33 Å) and two longer (3.40 Å) Bi–Br bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. There are two shorter (2.26 Å) and two longer (2.27 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.45–3.50 Å. O2- is bonded to one Li1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OLiBi3 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.

36 MATERIALS SCIENCE↗