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DOE OSTI2020

Materials Data on SbBrO by Materials Project

SbOBr crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.34 Å. In the second Sb3+ site, Sb3+ is bonded in a 2-coordinate geometry to two O2- and two Br1- atoms. There are one shorter (2.01 Å) and one longer (2.06 Å) Sb–O bond lengths. There are one shorter (2.62 Å) and one longer (3.19 Å) Sb–Br bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 2-coordinate geometry to two O2- and two Br1- atoms. Both Sb–O bond lengths are 2.05 Å. There are one shorter (2.60 Å) and one longer (3.18 Å) Sb–Br bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two Sb3+ atoms.

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Materials Data on BaLaBr5 by Materials Project

BaLaBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are two shorter (3.31 Å) and two longer (3.39 Å) Ba–Br bond lengths. La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 2.92–3.28 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent La3+ atoms.

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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 to seven Br1- atoms to form distorted edge-sharing BaBr7 pentagonal bipyramids. There are a spread of Ba–Br bond distances ranging from 3.17–3.53 Å. La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 3.08–3.18 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ 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 Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom.

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Materials Data on BaLa2Br8 by Materials Project

BaLa2Br8 crystallizes in the monoclinic P2/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 3.25–3.51 Å. La3+ is bonded to six Br1- atoms to form distorted edge-sharing LaBr6 octahedra. There are a spread of La–Br bond distances ranging from 2.81–3.07 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one La3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms.

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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. Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.27–3.85 Å. Y3+ is bonded to six Br1- atoms to form distorted edge-sharing YBr6 octahedra. There are a spread of Y–Br bond distances ranging from 2.71–2.97 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one 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. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.

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Materials Data on Yb4Br6O by Materials Project

Yb4OBr6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a distorted single-bond geometry to one O2- and seven Br1- atoms. The Yb–O bond length is 2.24 Å. There are a spread of Yb–Br bond distances ranging from 2.95–3.25 Å. In the second Yb2+ site, Yb2+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Yb–O bond length is 2.22 Å. There are three shorter (3.03 Å) and three longer (3.21 Å) Yb–Br bond lengths. O2- is bonded in a tetrahedral geometry to four Yb2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Yb2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Yb2+ atoms.

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Materials Data on Bi3BrO4 by Materials Project

Bi3O4Br is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. There are two shorter (2.27 Å) and two longer (2.28 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.50–3.58 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. There are two shorter (2.27 Å) and two longer (2.28 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.52–3.57 Å. In the third Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.48–2.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Br1- is bonded in a body-centered cubic geometry to eight Bi3+ atoms.

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Materials Data on CrH9(BrN)3 by Materials Project

CrH6(NBr2)2CrH12(N2Br)2 is Protactinium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one CrH12(N2Br)2 cluster and one CrH6(NBr2)2 cluster. In the CrH12(N2Br)2 cluster, Cr3+ is bonded in an octahedral geometry to four N3- and two equivalent Br1- atoms. There are two shorter (2.13 Å) and two longer (2.14 Å) Cr–N bond lengths. Both Cr–Br bond lengths are 2.49 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ 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 Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six 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. Br1- is bonded in a single-bond geometry to one Cr3+ atom. In the CrH6(NBr2)2 cluster, Cr3+ is bonded in an octahedral geometry to two equivalent N3- and four Br1- atoms. Both Cr–N bond lengths are 2.12 Å. There are two shorter (2.51 Å) and two longer (2.53 Å) Cr–Br bond lengths. N3- is bonded to one Cr3+ and three H1+ atoms to form distorted corner-sharing NCrH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three 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. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Cr3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Cr3+ atom.

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Materials Data on K8Zr6BBr20 by Materials Project

K8Zr6BBr20 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are one shorter (3.16 Å) and three longer (3.34 Å) K–Br bond lengths. Zr+2.50+ is bonded to one B3- and five Br1- atoms to form a mixture of corner and edge-sharing ZrBBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.33 Å. There are four shorter (2.75 Å) and one longer (2.92 Å) Zr–Br bond lengths. B3- is bonded to six equivalent Zr+2.50+ atoms to form BZr6 octahedra that share corners with six equivalent BrK4Zr square pyramids. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Zr+2.50+ atom to form distorted BrK4Zr square pyramids that share a cornercorner with one BZr6 octahedra, corners with four equivalent BrK4 tetrahedra, and edges with four equivalent BrK4Zr square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Br1- site, Br1- is bonded to four equivalent K1+ atoms to form corner-sharing BrK4 tetrahedra. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.50+ atoms.

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Materials Data on Au3Br by Materials Project

Au3Br crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Au+0.33+ sites. In the first Au+0.33+ site, Au+0.33+ is bonded in a 4-coordinate geometry to four equivalent Br1- atoms. All Au–Br bond lengths are 3.07 Å. In the second Au+0.33+ site, Au+0.33+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Au–Br bond lengths are 2.97 Å. Br1- is bonded to twelve Au+0.33+ atoms to form a mixture of corner, edge, and face-sharing BrAu12 cuboctahedra.

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Materials Data on TlGeBr3 by Materials Project

TlGeBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Tl1+ is bonded to twelve Br1- atoms to form TlBr12 cuboctahedra that share corners with twelve equivalent TlBr12 cuboctahedra, faces with six equivalent TlBr12 cuboctahedra, and faces with eight equivalent GeBr6 octahedra. There are a spread of Tl–Br bond distances ranging from 3.78–4.07 Å. Ge2+ is bonded to six Br1- atoms to form GeBr6 octahedra that share corners with six equivalent GeBr6 octahedra and faces with eight equivalent TlBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Ge–Br bond distances ranging from 2.61–2.97 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms.

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Materials Data on TlAgBr3 by Materials Project

AgTlBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ag2+ is bonded to six Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent TlBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are four shorter (2.70 Å) and two longer (2.71 Å) Ag–Br bond lengths. Tl1+ is bonded to twelve Br1- atoms to form TlBr12 cuboctahedra that share corners with twelve equivalent TlBr12 cuboctahedra, faces with six equivalent TlBr12 cuboctahedra, and faces with eight equivalent AgBr6 octahedra. There are a spread of Tl–Br bond distances ranging from 3.74–3.92 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to two equivalent Ag2+ and four equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to two equivalent Ag2+ and four equivalent Tl1+ atoms. In the third Br1- site, Br1- is bonded in a distorted linear geometry to two equivalent Ag2+ and four equivalent Tl1+ atoms.

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Materials Data on RbSnBr3 by Materials Project

RbSnBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.83–4.25 Å. Sn2+ is bonded to six Br1- atoms to form corner-sharing SnBr6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Sn–Br bond distances ranging from 2.91–2.96 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Sn2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two equivalent Sn2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two equivalent Sn2+ atoms.

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Materials Data on RbCuBr3 by Materials Project

RbCuBr3 is (Cubic) Perovskite structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with eight equivalent CuBr6 octahedra. There are a spread of Rb–Br bond distances ranging from 3.65–3.68 Å. Cu2+ is bonded to six Br1- atoms to form CuBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (2.59 Å) and two longer (2.60 Å) Cu–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Rb1+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second Br1- site, Br1- is bonded to four equivalent Rb1+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on RbCaBr3 by Materials Project

RbCaBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with eight equivalent CaBr6 octahedra. There are a spread of Rb–Br bond distances ranging from 3.98–4.14 Å. Ca2+ is bonded to six Br1- atoms to form CaBr6 octahedra that share corners with six equivalent CaBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–Br bond distances ranging from 2.86–2.88 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms. In the third Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms.

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Materials Data on CsSrBr3 by Materials Project

CsSrBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent SrBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.17–4.38 Å. Sr2+ is bonded to six Br1- atoms to form SrBr6 octahedra that share corners with six equivalent SrBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are five shorter (3.02 Å) and one longer (3.03 Å) Sr–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sr2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sr2+ atoms. In the third Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sr2+ atoms.

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Materials Data on CsPdBr3 by Materials Project

CsPdBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent PdBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.74–3.80 Å. Pd2+ is bonded to six Br1- atoms to form PdBr6 octahedra that share corners with six equivalent PdBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Pd–Br bond lengths are 2.67 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.

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Materials Data on CsScBr3 by Materials Project

CsScBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent ScBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.86–3.95 Å. Sc2+ is bonded to six Br1- atoms to form ScBr6 octahedra that share corners with six equivalent ScBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Sc–Br bond lengths are 2.76 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sc2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sc2+ atoms. In the third Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sc2+ atoms.

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