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DOE OSTI2020

Materials Data on Fe3C8(Br2N)8 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3V2Br9 by Materials Project

Rb3V2Br9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with nine RbBr12 cuboctahedra, corners with three equivalent VBr6 octahedra, faces with seven RbBr12 cuboctahedra, and faces with four equivalent VBr6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Rb–Br bond distances ranging from 3.67–4.12 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with six equivalent VBr6 octahedra. There are six shorter (3.78 Å) and six longer (3.80 Å) Rb–Br bond lengths. V3+ is bonded to six Br1- atoms to form VBr6 octahedra that share corners with three equivalent RbBr12 cuboctahedra, faces with seven RbBr12 cuboctahedra, and a faceface with one VBr6 octahedra. There are three shorter (2.49 Å) and three longer (2.62 Å) V–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four Rb1+ and one V3+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re(TeBr2)2 by Materials Project

Re(TeBr2)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Re7+ is bonded in a 6-coordinate geometry to four Te+1.50- and two Br1- atoms. There are a spread of Re–Te bond distances ranging from 2.64–2.78 Å. There are one shorter (2.67 Å) and one longer (2.68 Å) Re–Br bond lengths. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to one Re7+ and four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.59–2.92 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 10-coordinate geometry to three equivalent Re7+ and seven Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.48–3.84 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three Te+1.50- atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Re7+ and three Te+1.50- atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Re7+ and three Te+1.50- atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Te+1.50- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ga4Hg11(AsBr4)4 by Materials Project

Hg11Ga2(AsBr2)4(GaBr4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four GaBr4 clusters and one Hg11Ga2(AsBr2)4 framework. In each GaBr4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are one shorter (2.32 Å) and three longer (2.38 Å) Ga–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the Hg11Ga2(AsBr2)4 framework, there are five inequivalent Hg+1.45+ sites. In the first Hg+1.45+ site, Hg+1.45+ is bonded in a linear geometry to one Hg+1.45+ and one As3- atom. The Hg–Hg bond length is 2.68 Å. The Hg–As bond length is 2.65 Å. In the second Hg+1.45+ site, Hg+1.45+ is bonded in a linear geometry to two As3- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. In the third Hg+1.45+ site, Hg+1.45+ is bonded in a distorted rectangular see-saw-like geometry to one Hg+1.45+, one As3-, and two equivalent Br1- atoms. The Hg–Hg bond length is 2.67 Å. The Hg–As bond length is 2.63 Å. Both Hg–Br bond lengths are 3.64 Å. In the fourth Hg+1.45+ site, Hg+1.45+ is bonded in a distorted linear geometry to two As3- atoms. Both Hg–As bond lengths are 2.55 Å. In the fifth Hg+1.45+ site, Hg+1.45+ is bonded in a linear geometry to two equivalent Hg+1.45+ atoms. Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are one shorter (2.35 Å) and three longer (2.37 Å) Ga–Br bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four Hg+1.45+ atoms to form corner-sharing AsHg4 tetrahedra. In the second As3- site, As3- is bonded to four Hg+1.45+ atoms to form corner-sharing AsHg4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Hg+1.45+ and one Ga3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Li2MnBr4 by Materials Project

Li2MnBr4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six LiBr6 octahedra, edges with four equivalent LiBr6 octahedra, and edges with four equivalent MnBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Li–Br bond distances ranging from 2.72–2.79 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six LiBr6 octahedra, edges with four equivalent LiBr6 octahedra, and edges with four equivalent MnBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Li–Br bond distances ranging from 2.72–2.79 Å. Mn2+ is bonded to six Br1- atoms to form MnBr6 octahedra that share corners with four equivalent MnBr6 octahedra and edges with eight LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–Br bond distances ranging from 2.60–2.83 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Li1+ and one Mn2+ atom to form a mixture of edge and corner-sharing BrLi4Mn square pyramids. In the second Br1- site, Br1- is bonded to four Li1+ and one Mn2+ atom to form a mixture of edge and corner-sharing BrLi4Mn square pyramids. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the fourth Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MgBr4 by Materials Project

Li2MgBr4 crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. there are two 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, corners with four equivalent MgBr6 octahedra, edges with two equivalent MgBr6 octahedra, and edges with six LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are two shorter (2.15 Å) and four longer (2.17 Å) Li–Br bond lengths. 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 four equivalent MgBr6 octahedra, and edges with six LiBr6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.11 Å) and four longer (2.26 Å) Li–Br bond lengths. Mg2+ is bonded to six Br1- atoms to form MgBr6 octahedra that share corners with four equivalent LiBr6 octahedra, edges with two equivalent MgBr6 octahedra, and edges with six LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are four shorter (2.29 Å) and two longer (2.31 Å) Mg–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the second Br1- site, Br1- is bonded to four Li1+ and one Mg2+ atom to form a mixture of edge and corner-sharing BrLi4Mg square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12I21Br by Materials Project

Nb12I21Br crystallizes in the orthorhombic Pcc2 space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–3.01 Å. In the second Nb site, Nb is bonded to four I and one Br atom to form distorted NbI4Br square pyramids that share a cornercorner with one NbI4Br square pyramid and edges with four NbI5 square pyramids. There are two shorter (2.88 Å) and two longer (2.90 Å) Nb–I bond lengths. The Nb–Br bond length is 2.86 Å. In the third Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.02 Å. In the fourth Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–3.01 Å. In the fifth Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–2.99 Å. In the sixth Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.02 Å. There are eleven inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fifth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the sixth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the seventh I site, I is bonded in a bent 150 degrees geometry to two equivalent Nb atoms. In the eighth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the ninth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the tenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the eleventh I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. Br is bonded in a bent 150 degrees geometry to two equivalent Nb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on AlH18(BrO6)3 by Materials Project

(H2)2(AlH8O7Br)2(HO2)4(H2O)4H2O2(HO2Br)2(O2)2(Br)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrobromic acid molecules, two hydrogen molecules, two hydrogen peroxide molecules, two hydroxyperoxide molecules, two hypobromous acid;hydrate molecules, four water molecules, two water molecules, and two AlH8O7Br clusters. In each AlH8O7Br cluster, Al3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.74–1.99 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.41 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.81 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Br5+ atom. The O–Br bond length is 2.07 Å. Br5+ is bonded in a distorted linear geometry to two O2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ZnH18Ru2Br7N6 by Materials Project

Ru2H18(N2Br)3ZnBr4 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two Ru2H18(N2Br)3 clusters and two ZnBr4 clusters. In each Ru2H18(N2Br)3 cluster, there are two inequivalent Ru+2.50+ sites. In the first Ru+2.50+ site, Ru+2.50+ is bonded to three N3- and three Br1- atoms to form face-sharing RuBr3N3 octahedra. There are two shorter (2.13 Å) and one longer (2.14 Å) Ru–N bond lengths. There are two shorter (2.54 Å) and one longer (2.57 Å) Ru–Br bond lengths. In the second Ru+2.50+ site, Ru+2.50+ is bonded to three N3- and three Br1- atoms to form face-sharing RuBr3N3 octahedra. There are one shorter (2.11 Å) and two longer (2.12 Å) Ru–N bond lengths. There are two shorter (2.56 Å) and one longer (2.60 Å) Ru–Br bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+2.50+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+2.50+ 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 Ru+2.50+ 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 Ru+2.50+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are ten 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. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ru+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ru+2.50+ atoms. In each ZnBr4 cluster, Zn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Zn–Br bond distances ranging from 2.42–2.48 Å. There are three 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 a single-bond geometry to one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3H9Br3(ClO)4 by Materials Project

Mo3Br3Cl4H9O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen tetrahydrate molecules and two Mo3Br3Cl4 clusters. In each Mo3Br3Cl4 cluster, there are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to one Br1- and four Cl1- atoms to form edge-sharing MoBrCl4 square pyramids. The Mo–Br bond length is 2.65 Å. There are a spread of Mo–Cl bond distances ranging from 2.57–2.62 Å. In the second Mo2+ site, Mo2+ is bonded to one Br1- and four Cl1- atoms to form edge-sharing MoBrCl4 square pyramids. The Mo–Br bond length is 2.63 Å. There are a spread of Mo–Cl bond distances ranging from 2.57–2.63 Å. In the third Mo2+ site, Mo2+ is bonded to one Br1- and four Cl1- atoms to form distorted edge-sharing MoBrCl4 trigonal bipyramids. The Mo–Br bond length is 2.58 Å. There are a spread of Mo–Cl bond distances ranging from 2.69–2.81 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mo2+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Mo2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Mo2+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba2YBr7 by Materials Project

Ba2YBr7 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 3.30–3.56 Å. In the second 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 3.30–3.58 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 2.85–2.99 Å. There are seven 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 to three Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing BrBa3Y tetrahedra. In the third Br1- site, Br1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of edge and corner-sharing BrBa3Y tetrahedra. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of edge and corner-sharing BrBa3Y tetrahedra. In the sixth Br1- site, Br1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing BrBa3Y tetrahedra. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Li4H3BrO3 by Materials Project

Li4(OH)3Br crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There is two shorter (1.97 Å) and one longer (1.98 Å) Li–O bond length. The Li–Br bond length is 2.75 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. The Li–Br bond length is 2.70 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There is two shorter (1.95 Å) and one longer (1.98 Å) Li–O bond length. The Li–Br bond length is 2.63 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 0.97 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+ and one H1+ atom. Br1- is bonded in a distorted tetrahedral geometry to four Li1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Pb(BrO3)2 by Materials Project

Pb(O3Br)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.69–3.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one Br5+ atom. The O–Br bond length is 1.69 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one Br5+ atom. The O–Br bond length is 1.69 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBrO4 by Materials Project

RbO4Br is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (3.04 Å) and four longer (3.10 Å) Rb–O bond lengths. O is bonded in a distorted single-bond geometry to two equivalent Rb and one Br atom. The O–Br bond length is 1.65 Å. Br is bonded in a tetrahedral geometry to four equivalent O atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BaLa2Br8 by Materials Project

BaLa2Br8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent Br1- atoms. All Ba–Br bond lengths are 3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.25 Å) and four longer (3.70 Å) Ba–Br bond lengths. La3+ is bonded to seven Br1- atoms to form a mixture of edge and corner-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.84–3.16 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the third Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent La3+ atoms. In the fourth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Ba2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YBr7 by Materials Project

Ba2YBr7 crystallizes in the orthorhombic Pnma 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 pentagonal bipyramids that share corners with two equivalent YBr6 pentagonal pyramids, edges with two equivalent BaBr7 pentagonal bipyramids, edges with two equivalent YBr6 pentagonal pyramids, and a faceface with one BaBr7 pentagonal bipyramid. There are a spread of Ba–Br bond distances ranging from 3.10–3.37 Å. In the second Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted BaBr7 pentagonal bipyramids that share corners with two equivalent YBr6 pentagonal pyramids, edges with two equivalent BaBr7 pentagonal bipyramids, edges with two equivalent YBr6 pentagonal pyramids, and a faceface with one BaBr7 pentagonal bipyramid. There are a spread of Ba–Br bond distances ranging from 3.07–3.38 Å. Y3+ is bonded to six Br1- atoms to form distorted YBr6 pentagonal pyramids that share corners with four BaBr7 pentagonal bipyramids and edges with four BaBr7 pentagonal bipyramids. There are a spread of Y–Br bond distances ranging from 2.80–2.88 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Ba2+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YBr7 by Materials Project

Ba2YBr7 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 pentagonal bipyramids that share a cornercorner with one YBr6 octahedra, corners with two equivalent BaBr7 pentagonal bipyramids, an edgeedge with one YBr6 octahedra, an edgeedge with one BaBr7 pentagonal bipyramid, a faceface with one YBr6 octahedra, and a faceface with one BaBr7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ba–Br bond distances ranging from 3.13–3.48 Å. In the second Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted BaBr7 pentagonal bipyramids that share a cornercorner with one YBr6 octahedra, corners with two equivalent BaBr7 pentagonal bipyramids, an edgeedge with one YBr6 octahedra, an edgeedge with one BaBr7 pentagonal bipyramid, a faceface with one YBr6 octahedra, and a faceface with one BaBr7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ba–Br bond distances ranging from 3.19–3.44 Å. Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with two BaBr7 pentagonal bipyramids, edges with two BaBr7 pentagonal bipyramids, and faces with two BaBr7 pentagonal bipyramids. There are a spread of Y–Br bond distances ranging from 2.81–2.87 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-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 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a bent 150 degrees geometry to two Ba2+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YBr7 by Materials Project

Ba2YBr7 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 5-coordinate geometry to five Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.07–3.67 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.13–3.55 Å. Y3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.75–2.87 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Y3+ atom. In the seventh Br1- site, Br1- is bonded in a bent 150 degrees geometry to two Ba2+ atoms.

36 MATERIALS SCIENCE↗