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DOE OSTI2020

Materials Data on Rb2UBr6 by Materials Project

Rb2UBr6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.73 Å) and four longer (3.97 Å) Rb–Br bond lengths. U4+ is bonded in an octahedral geometry to six Br1- atoms. There are two shorter (2.77 Å) and four longer (2.79 Å) U–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 equivalent Rb1+ and one U4+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one U4+ atom.

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Materials Data on RbYbBr3 by Materials Project

RbYbBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.49–3.86 Å. Yb2+ is bonded to six Br1- atoms to form corner-sharing YbBr6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are two shorter (2.89 Å) and four longer (2.90 Å) Yb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Yb2+ atoms. In the second Br1- site, Br1- is bonded to two equivalent Rb1+ and two equivalent Yb2+ atoms to form distorted corner-sharing BrRb2Yb2 tetrahedra.

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Materials Data on Rb2PtC4(BrN2)2 by Materials Project

Rb2PtC4(N2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to six N3- and two equivalent Br1- atoms. There are a spread of Rb–N bond distances ranging from 3.07–3.46 Å. Both Rb–Br bond lengths are 3.74 Å. Pt2- is bonded in an octahedral geometry to four C+3.50+ and two equivalent Br1- atoms. All Pt–C bond lengths are 2.02 Å. Both Pt–Br bond lengths are 2.53 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C+3.50+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C+3.50+ atom. Br1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Pt2- atom.

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Materials Data on Rb2Cu(BrCl)2 by Materials Project

Rb2CuCl2Br2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to five equivalent Br1- and four equivalent Cl1- atoms. There are a spread of Rb–Br bond distances ranging from 3.52–3.68 Å. All Rb–Cl bond lengths are 3.41 Å. Cu2+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form corner-sharing CuBr2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–Br bond lengths are 2.56 Å. There are two shorter (2.26 Å) and two longer (2.91 Å) Cu–Cl bond lengths. Br1- is bonded in a 6-coordinate geometry to five equivalent Rb1+ and one Cu2+ atom. Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms.

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Materials Data on Cs2U(Br2O)2 by Materials Project

Cs2U(OBr2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight Br1- atoms. There are one shorter (3.30 Å) and one longer (3.47 Å) Cs–O bond lengths. There are a spread of Cs–Br bond distances ranging from 3.70–4.13 Å. U6+ is bonded in a distorted linear geometry to two equivalent O2- and four Br1- atoms. Both U–O bond lengths are 1.81 Å. There are two shorter (2.83 Å) and two longer (2.84 Å) U–Br bond lengths. O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one U6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one U6+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one U6+ atom.

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Materials Data on CsTlBr4 by Materials Project

CsTlBr4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.91–4.24 Å. Tl3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Tl–Br bond distances ranging from 2.61–2.65 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Tl3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Tl3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Tl3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Tl3+ atom.

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Materials Data on K2SnBr6 by Materials Project

K2SnBr6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.45–3.81 Å. Sn4+ is bonded in an octahedral geometry to six Br1- atoms. There are two shorter (2.65 Å) and four longer (2.66 Å) Sn–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Sn4+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Sn4+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Sn4+ atom.

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Materials Data on Ce4C2Br5 by Materials Project

Ce4C2Br5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two Ce4C2Br5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ce+3.25+ sites. In the first Ce+3.25+ site, Ce+3.25+ is bonded to one C4- and four equivalent Br1- atoms to form distorted CeCBr4 square pyramids that share edges with four equivalent CeC4Br4 hexagonal bipyramids and edges with two equivalent CeCBr4 square pyramids. The Ce–C bond length is 2.27 Å. All Ce–Br bond lengths are 3.01 Å. In the second Ce+3.25+ site, Ce+3.25+ is bonded to four equivalent C4- and four Br1- atoms to form distorted CeC4Br4 hexagonal bipyramids that share corners with two equivalent CeC4Br4 hexagonal bipyramids, edges with three equivalent CeC4Br4 hexagonal bipyramids, edges with four equivalent CeCBr4 square pyramids, and faces with three equivalent CeC4Br4 hexagonal bipyramids. All Ce–C bond lengths are 2.65 Å. There are two shorter (3.06 Å) and two longer (3.16 Å) Ce–Br bond lengths. C4- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C4- atom. The C–C bond length is 1.42 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce+3.25+ atoms. In the second Br1- site, Br1- is bonded in a distorted square co-planar geometry to four equivalent Ce+3.25+ atoms.

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Materials Data on Eu2BrO2 by Materials Project

Eu2O2Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Eu+2.50+ sites. In the first Eu+2.50+ site, Eu+2.50+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Br1- atoms. There are a spread of Eu–O bond distances ranging from 2.32–2.45 Å. Both Eu–Br bond lengths are 3.37 Å. In the second Eu+2.50+ site, Eu+2.50+ is bonded in a 3-coordinate geometry to three O2- and three equivalent Br1- atoms. There are one shorter (2.26 Å) and two longer (2.32 Å) Eu–O bond lengths. There are two shorter (3.31 Å) and one longer (3.41 Å) Eu–Br bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Eu+2.50+ atoms to form a mixture of distorted edge and corner-sharing OEu4 tetrahedra. In the second O2- site, O2- is bonded to four Eu+2.50+ atoms to form a mixture of edge and corner-sharing OEu4 trigonal pyramids. Br1- is bonded in a 5-coordinate geometry to five Eu+2.50+ atoms.

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Materials Data on Ti(AlBr4)2 by Materials Project

Ti(AlBr4)2 crystallizes in the orthorhombic Pnn2 space group. The structure is one-dimensional and consists of two Ti(AlBr4)2 ribbons oriented in the (1, 0, 0) direction. Ti2+ is bonded to six Br1- atoms to form TiBr6 octahedra that share corners with two equivalent AlBr4 tetrahedra and edges with two equivalent AlBr4 tetrahedra. There are four shorter (2.70 Å) and two longer (2.73 Å) Ti–Br bond lengths. Al3+ is bonded to four Br1- atoms to form AlBr4 tetrahedra that share a cornercorner with one TiBr6 octahedra and an edgeedge with one TiBr6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–Br bond distances ranging from 2.27–2.37 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Ti2+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to one Ti2+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to one Ti2+ and one Al3+ atom.

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Materials Data on InFeBr3 by Materials Project

FeInBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to six Br1- atoms to form edge-sharing FeBr6 octahedra. There are a spread of Fe–Br bond distances ranging from 2.46–2.49 Å. In1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of In–Br bond distances ranging from 3.26–3.51 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three equivalent Fe2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Fe2+ and four equivalent In1+ atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Fe2+ and three equivalent In1+ atoms.

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Materials Data on Th(InBr3)2 by Materials Project

Th(InBr3)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Th(InBr3)2 ribbons oriented in the (0, 0, 1) direction. Th4+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Th–Br bond distances ranging from 2.90–3.15 Å. In1+ is bonded in a 1-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.39–3.50 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Th4+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Th4+ and one In1+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Th4+ and two equivalent In1+ atoms.

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Materials Data on Re3(TeBr)7 by Materials Project

Re3(TeBr)7 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Re3(TeBr)7 sheets oriented in the (0, 0, 1) direction. Re7+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.70–2.72 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to three equivalent Re7+ and four Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.79–4.15 Å. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to one Re7+ and three Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.56–3.34 Å. In the third Te2- site, Te2- is bonded in a 9-coordinate geometry to three equivalent Re7+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to two Te2- atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to two Te2- atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to nine Te2- atoms.

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Materials Data on Re3Se4Br by Materials Project

Re3Se4Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share corners with two ReSe4Br square pyramids and edges with five ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.68 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form a mixture of corner and edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.55 Å. The Re–Br bond length is 2.66 Å. In the third Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form a mixture of corner and edge-sharing ReSe4Br square pyramids. There are one shorter (2.52 Å) and three longer (2.55 Å) Re–Se bond lengths. The Re–Br bond length is 2.69 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 12-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. Br1- is bonded in a bent 120 degrees geometry to two Re3+ atoms.

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Materials Data on H7BrO3 by Materials Project

H2OH7O3H5(OBr)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one water molecule, one H5(OBr)2 cluster, and one H7O3 cluster. In the H5(OBr)2 cluster, there are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.10 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 linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.35 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.09 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one H1+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one H1+ atom. In the H7O3 cluster, there are seven 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 0.99 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 0.99 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 1.00 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.33 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.

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Materials Data on H9BrO4 by Materials Project

H2OH7O3Br crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four water molecules and four H7O3Br clusters. In two of the H7O3Br clusters, there are seven 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 1.00 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- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.13 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.40 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. Br1- is bonded in a distorted single-bond geometry to one H1+ atom. In two of the H7O3Br clusters, there are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.16 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.40 Å) H–O bond length. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. Br1- is bonded in a 1-coordinate geometry to one H1+ atom.

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Materials Data on IrOs2Br by Materials Project

Os2IrBr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Os+1.50- is bonded to four equivalent Ir4+ and four equivalent Br1- atoms to form a mixture of distorted corner, edge, and face-sharing OsIr4Br4 tetrahedra. All Os–Ir bond lengths are 2.73 Å. All Os–Br bond lengths are 2.73 Å. Ir4+ is bonded in a 8-coordinate geometry to eight equivalent Os+1.50- and six equivalent Br1- atoms. All Ir–Br bond lengths are 3.15 Å. Br1- is bonded in a distorted body-centered cubic geometry to eight equivalent Os+1.50- and six equivalent Ir4+ atoms.

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Materials Data on CsEuBr3 by Materials Project

CsEuBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.70–4.18 Å. Eu2+ is bonded to six Br1- atoms to form corner-sharing EuBr6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. All Eu–Br bond lengths are 3.02 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Eu2+ atoms. In the second Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Eu2+ atoms.

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