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DOE OSTI2020

Materials Data on Cs2RbBiBr6 by Materials Project

Cs2RbBiBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent RbBr6 octahedra, and faces with four equivalent BiBr6 octahedra. All Cs–Br bond lengths are 4.35 Å. Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 octahedra that share corners with six equivalent BiBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Br bond lengths are 3.28 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 octahedra that share corners with six equivalent RbBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Br bond lengths are 2.87 Å. Br1- is bonded in a linear geometry to four equivalent Cs1+, one Rb1+, and one Bi3+ atom.

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Materials Data on IBr2 by Materials Project

IBr2 is Cyanogen Chloride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is zero-dimensional and consists of two IBr2 clusters. I is bonded in a linear geometry to two equivalent Br atoms. Both I–Br bond lengths are 2.65 Å. Br is bonded in a single-bond geometry to one I atom.

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Materials Data on K2RbGaBr6 by Materials Project

RbK2GaBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 octahedra that share corners with six equivalent GaBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Br bond lengths are 3.22 Å. K1+ is bonded to twelve equivalent Br1- atoms to form distorted KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent RbBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All K–Br bond lengths are 4.10 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent RbBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.56 Å. Br1- is bonded in a linear geometry to one Rb1+, four equivalent K1+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgC2Br3N by Materials Project

HgBr2C2NBr crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two mercuric bromide molecules, eight C2NBr clusters, and two HgBr2 clusters. In each C2NBr cluster, there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a water-like geometry to one N3- and one Br1- atom. The C–N bond length is 1.33 Å. The C–Br bond length is 1.90 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. N3- is bonded in a linear geometry to two C2+ atoms. Br1- is bonded in a single-bond geometry to one C2+ atom. In each HgBr2 cluster, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.45–3.35 Å. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent Br1- atoms. Both Hg–Br bond lengths are 2.45 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Hg2+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom.

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Materials Data on CsBi2Br7 by Materials Project

CsBi2Br7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with two equivalent CsBr12 cuboctahedra, corners with four BiBr6 octahedra, edges with three equivalent CsBr12 cuboctahedra, edges with three BiBr6 octahedra, a faceface with one CsBr12 cuboctahedra, and faces with three BiBr6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Cs–Br bond distances ranging from 3.90–4.29 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one CsBr12 cuboctahedra, corners with three equivalent BiBr6 octahedra, edges with two equivalent CsBr12 cuboctahedra, an edgeedge with one BiBr6 octahedra, and faces with two equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–Br bond distances ranging from 2.67–3.18 Å. In the second Bi3+ site, Bi3+ is bonded to six Br1- atoms to form BiBr6 octahedra that share corners with three equivalent CsBr12 cuboctahedra, corners with three equivalent BiBr6 octahedra, an edgeedge with one CsBr12 cuboctahedra, an edgeedge with one BiBr6 octahedra, and a faceface with one CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–Br bond distances ranging from 2.67–3.17 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Cs1+ and two Bi3+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Bi3+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Bi3+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two Bi3+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Bi3+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Bi3+ atoms.

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Materials Data on K2HgAsBr6 by Materials Project

K2HgAsBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent AsBr6 octahedra. All K–Br bond lengths are 3.96 Å. Hg2+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent AsBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.92 Å. As2+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.68 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Hg2+, and one As2+ atom.

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Materials Data on Mg16Al12Br by Materials Project

Mg16Al12Br crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.22 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.10 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg, six equivalent Al, and one Br atom. All Mg–Al bond lengths are 3.07 Å. The Mg–Br bond length is 2.91 Å. Al is bonded in a 10-coordinate geometry to seven Mg and three equivalent Al atoms. There are two shorter (2.82 Å) and one longer (2.84 Å) Al–Al bond lengths. Br is bonded in a tetrahedral geometry to four equivalent Mg atoms.

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Materials Data on Cs3ZnBr5 by Materials Project

Cs3ZnBr5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.67–3.87 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are two shorter (3.87 Å) and eight longer (4.11 Å) Cs–Br bond lengths. Zn2+ is bonded in a tetrahedral geometry to four equivalent Br1- atoms. All Zn–Br bond lengths are 2.43 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Zn2+ atom.

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Materials Data on Cs2GaAgBr6 by Materials Project

Cs2AgGaBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent AgBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All Cs–Br bond lengths are 3.89 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent GaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.89 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.61 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ag1+, and one Ga3+ atom.

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Materials Data on K3AlBr6 by Materials Project

K3AlBr6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent KBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All K–Br bond lengths are 3.99 Å. In the second K1+ site, K1+ is bonded to six equivalent Br1- atoms to form KBr6 octahedra that share corners with six equivalent AlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.11 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.52 Å. Br1- is bonded in a distorted linear geometry to five K1+ and one Al3+ atom.

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Materials Data on Rb2CrBrCl3 by Materials Project

Rb2CrCl3Br is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to one Br1- and eight Cl1- atoms. The Rb–Br bond length is 3.45 Å. There are a spread of Rb–Cl bond distances ranging from 3.39–3.63 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to four equivalent Br1- and five Cl1- atoms. All Rb–Br bond lengths are 3.63 Å. There are three shorter (3.46 Å) and two longer (3.47 Å) Rb–Cl bond lengths. Cr2+ is bonded to one Br1- and five Cl1- atoms to form corner-sharing CrBrCl5 octahedra. The corner-sharing octahedral tilt angles are 1°. The Cr–Br bond length is 2.63 Å. There are three shorter (2.46 Å) and two longer (2.66 Å) Cr–Cl bond lengths. Br1- is bonded to five Rb1+ and one Cr2+ atom to form distorted BrRb5Cr octahedra that share corners with four equivalent BrRb5Cr octahedra, corners with thirteen ClRb5Cr octahedra, edges with four equivalent BrRb5Cr octahedra, edges with four equivalent ClRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Rb1+ and one Cr2+ atom to form distorted ClRb5Cr octahedra that share a cornercorner with one BrRb5Cr octahedra, corners with sixteen ClRb5Cr octahedra, edges with four equivalent BrRb5Cr octahedra, edges with four equivalent ClRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second Cl1- site, Cl1- is bonded to four Rb1+ and two equivalent Cr2+ atoms to form distorted ClRb4Cr2 octahedra that share corners with six equivalent BrRb5Cr octahedra, corners with eight ClRb5Cr octahedra, edges with two equivalent ClRb4Cr2 octahedra, faces with two equivalent BrRb5Cr octahedra, and faces with six ClRb5Cr octahedra. The corner-sharing octahedra tilt angles range from 1–57°.

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Materials Data on Ir(Br3O)2 by Materials Project

IrBr6O2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight water molecules and four IrBr6 clusters. In each IrBr6 cluster, Ir4+ is bonded in an octahedral geometry to six equivalent Br atoms. All Ir–Br bond lengths are 2.43 Å. Br is bonded in a single-bond geometry to one Ir4+ atom.

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Materials Data on Sb(Br3N)2 by Materials Project

N2SbBr6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four SbBr6 clusters. In each SbBr6 cluster, Sb5+ is bonded in an octahedral geometry to six equivalent Br atoms. All Sb–Br bond lengths are 2.59 Å. Br is bonded in a single-bond geometry to one Sb5+ atom.

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Materials Data on Cs2InCuBr6 by Materials Project

Cs2CuInBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent CuBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Cs–Br bond lengths are 3.87 Å. Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.69 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.78 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Cu1+, and one In3+ atom.

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Materials Data on CsRe3(Se2Br)2 by Materials Project

CsRe3(Se2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to five Se2- and five Br1- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.30 Å. There are a spread of Cs–Br bond distances ranging from 3.78–4.01 Å. There are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.68 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form a mixture of edge and corner-sharing ReSe4Br square pyramids. There are one shorter (2.54 Å) and three longer (2.55 Å) Re–Se bond lengths. The Re–Br bond length is 2.59 Å. In the third Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form ReSe4Br square pyramids that share a cornercorner with one ReSe5 square pyramid and edges with four ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.56 Å. The Re–Br bond length is 2.61 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Re3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Re3+ atom.

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Materials Data on CaBr by Materials Project

CaBr is Boron Nitride structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca is bonded in a rectangular see-saw-like geometry to four equivalent Br atoms. There are one shorter (2.96 Å) and three longer (3.01 Å) Ca–Br bond lengths. Br is bonded in a rectangular see-saw-like geometry to four equivalent Ca atoms.

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Materials Data on BrCl by Materials Project

BrCl crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of two BrCl ribbons oriented in the (0, 0, 1) direction. Br is bonded in a linear geometry to two equivalent Cl atoms. There are one shorter (2.38 Å) and one longer (2.45 Å) Br–Cl bond lengths. Cl is bonded in a water-like geometry to two equivalent Br atoms.

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Materials Data on Sr2InBr5 by Materials Project

Sr2InBr5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.16–3.39 Å. In the second Sr2+ site, 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 3.07–3.25 Å. In1+ is bonded in a 1-coordinate geometry to six Br1- atoms. There are a spread of In–Br bond distances ranging from 3.18–3.58 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent Sr2+ and two equivalent In1+ atoms to form distorted BrSr2In2 trigonal pyramids that share corners with four equivalent BrSr4 tetrahedra, corners with two equivalent BrSr2In2 trigonal pyramids, and an edgeedge with one BrSr2In2 trigonal pyramid. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Sr2+ and one In1+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sr2+ and two equivalent In1+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ and one In1+ atom. In the fifth Br1- site, Br1- is bonded to four Sr2+ atoms to form distorted BrSr4 tetrahedra that share corners with two equivalent BrSr4 tetrahedra, corners with four equivalent BrSr2In2 trigonal pyramids, and an edgeedge with one BrSr4 tetrahedra.

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