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At least 811 records · Page 45
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DOE OSTI2020

Materials Data on Cs2Pd(IBr2)2 by Materials Project

Cs2Pd(IBr2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to three equivalent I1- and eight equivalent Br1- atoms. There are one shorter (4.27 Å) and two longer (4.31 Å) Cs–I bond lengths. There are a spread of Cs–Br bond distances ranging from 3.79–3.96 Å. Pd4+ is bonded in an octahedral geometry to two equivalent I1- and four equivalent Br1- atoms. Both Pd–I bond lengths are 3.15 Å. All Pd–Br bond lengths are 2.48 Å. I1- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Pd4+, one I1-, and eight equivalent Br1- atoms. The I–I bond length is 2.87 Å. There are a spread of I–Br bond distances ranging from 3.89–4.04 Å. Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Pd4+, and four equivalent I1- atoms.

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Materials Data on Rb2CoBr4 by Materials Project

Rb2CoBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.55–3.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.50–4.05 Å. Co2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are three shorter (2.39 Å) and one longer (2.41 Å) Co–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one Co2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one Co2+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to five Rb1+ and one Co2+ atom.

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Materials Data on Cs4PbBr6 by Materials Project

Cs4PbBr6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. All Cs–Br bond lengths are 3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.77–3.93 Å. Pb2+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Pb–Br bond lengths are 3.07 Å. Br1- is bonded to five Cs1+ and one Pb2+ atom to form a mixture of distorted corner, edge, and face-sharing BrCs5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

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Materials Data on Cs3Cr2Br9 by Materials Project

Cs3Cr2Br9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with nine CsBr12 cuboctahedra, corners with three equivalent CrBr6 octahedra, faces with seven CsBr12 cuboctahedra, and faces with four equivalent CrBr6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Br bond distances ranging from 3.81–4.30 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with six equivalent CrBr6 octahedra. There are six shorter (3.88 Å) and six longer (3.90 Å) Cs–Br bond lengths. Cr3+ is bonded to six Br1- atoms to form CrBr6 octahedra that share corners with three equivalent CsBr12 cuboctahedra, faces with seven CsBr12 cuboctahedra, and a faceface with one CrBr6 octahedra. There are three shorter (2.47 Å) and three longer (2.60 Å) Cr–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 Cs1+ and one Cr3+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Cr3+ atoms.

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Materials Data on Hg6Sb5Br7 by Materials Project

Hg6Sb5Br7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hg2+ is bonded in a 5-coordinate geometry to two Sb1- and three equivalent Br1- atoms. There are one shorter (2.73 Å) and one longer (2.74 Å) Hg–Sb bond lengths. There are a spread of Hg–Br bond distances ranging from 3.40–3.60 Å. There are three inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded to three equivalent Hg2+, one Sb1-, and one Br1- atom to form distorted SbHg3SbBr trigonal bipyramids that share corners with three equivalent SbHg3Sb tetrahedra and a cornercorner with one SbHg3SbBr trigonal bipyramid. The Sb–Sb bond length is 2.92 Å. The Sb–Br bond length is 3.15 Å. In the second Sb1- site, Sb1- is bonded in an octahedral geometry to six equivalent Br1- atoms. All Sb–Br bond lengths are 2.85 Å. In the third Sb1- site, Sb1- is bonded to three equivalent Hg2+ and one Sb1- atom to form corner-sharing SbHg3Sb tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two equivalent Sb1- atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent Hg2+ and one Sb1- atom.

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Materials Data on K2ZnBr4 by Materials Project

K2ZnBr4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.38–3.96 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of K–Br bond distances ranging from 3.31–3.50 Å. Zn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Zn–Br bond distances ranging from 2.43–2.45 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two K1+ and one Zn2+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to four K1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four K1+ and one Zn2+ atom.

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Materials Data on K2ZnBr4 by Materials Project

K2ZnBr4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of K–Br bond distances ranging from 3.41–3.80 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of K–Br bond distances ranging from 3.32–3.86 Å. Zn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Zn–Br bond distances ranging from 2.43–2.45 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three K1+ and one Zn2+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three K1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four K1+ and one Zn2+ atom. In the fourth Br1- site, Br1- is bonded to four K1+ and one Zn2+ atom to form distorted corner-sharing BrK4Zn square pyramids.

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Materials Data on KBrF4 by Materials Project

KBrF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight equivalent F atoms. All K–F bond lengths are 2.79 Å. Br is bonded in a square co-planar geometry to four equivalent F atoms. All Br–F bond lengths are 1.94 Å. F is bonded in a trigonal planar geometry to two equivalent K and one Br atom.

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Materials Data on SrH2Br2O7 by Materials Project

SrH2O7Br2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.17 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Br5+ atom. The O–Br bond length is 1.69 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one Br5+ atom. The O–Br bond length is 1.68 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.

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Materials Data on BSBr by Materials Project

BSBr crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four cyclo-1,3,5-trithia-2,4,6-triborane, 2,4,6-tribromo- molecules. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two S2- and one Br1- atom. There is one shorter (1.80 Å) and one longer (1.81 Å) B–S bond length. The B–Br bond length is 1.93 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to two S2- and one Br1- atom. Both B–S bond lengths are 1.80 Å. The B–Br bond length is 1.93 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to two S2- and one Br1- atom. There is one shorter (1.80 Å) and one longer (1.81 Å) B–S bond length. The B–Br bond length is 1.93 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two B3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two B3+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two B3+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one B3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one B3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one B3+ atom.

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Materials Data on RbAuBr3 by Materials Project

RbAuBr3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.52–3.89 Å. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Au–Br bond lengths are 2.51 Å. In the second Au2+ site, Au2+ is bonded in a distorted octahedral geometry to six Br1- atoms. There are two shorter (2.45 Å) and four longer (3.23 Å) Au–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three equivalent Rb1+ and two Au2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrRb3Au2 square pyramids. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and one Au2+ atom.

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Materials Data on Cs3MnBr5 by Materials Project

Cs3MnBr5 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 10-coordinate geometry to ten Br1- atoms. There are two shorter (3.90 Å) and eight longer (4.11 Å) Cs–Br bond lengths. In the second 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 3.63–3.87 Å. Mn2+ is bonded in a tetrahedral geometry to four equivalent Br1- atoms. All Mn–Br bond lengths are 2.49 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Mn2+ atom. In the second 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°.

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Materials Data on CsCuBr3 by Materials Project

CsCuBr3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.63–4.34 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra and faces with eight equivalent CuBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.80–4.03 Å. Cu2+ is bonded to six Br1- atoms to form distorted CuBr6 octahedra that share corners with three equivalent CuBr6 octahedra, faces with four equivalent CsBr12 cuboctahedra, and a faceface with one CuBr6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–Br bond distances ranging from 2.37–3.29 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and two equivalent Cu2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Cu2+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Cu2+ atoms. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and two equivalent Cu2+ atoms.

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Materials Data on S4(BrN)3 by Materials Project

N3S4Br(Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules and four N3S4Br clusters. In each N3S4Br cluster, there are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the second N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the third N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N+0.33- and one Br3+ atom. The S–Br bond length is 3.08 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N+0.33- and one Br3+ atom. The S–Br bond length is 3.08 Å. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.33- atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.33- atoms. Br3+ is bonded in a 1-coordinate geometry to two S2- atoms.

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Materials Data on Cs3Bi2Br9 by Materials Project

Cs3Bi2Br9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six CsBr12 cuboctahedra, and faces with five equivalent BiBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.05–4.12 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with six equivalent BiBr6 octahedra. There are six shorter (4.11 Å) and six longer (4.16 Å) Cs–Br bond lengths. Bi3+ is bonded to six Br1- atoms to form BiBr6 octahedra that share corners with three equivalent BiBr6 octahedra and faces with eight CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.76 Å) and three longer (3.03 Å) Bi–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 Cs1+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded to four Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and face-sharing BrCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on IBr by Materials Project

IBr crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two IBr ribbons oriented in the (0, 0, 1) direction. I is bonded in a linear geometry to two equivalent Br atoms. Both I–Br bond lengths are 2.73 Å. Br is bonded in a water-like geometry to two equivalent I atoms.

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Materials Data on LaBr by Materials Project

LaBr crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six LaBr sheets oriented in the (0, 0, 1) direction. La is bonded in a 3-coordinate geometry to three equivalent Br atoms. All La–Br bond lengths are 3.07 Å. Br is bonded in a distorted T-shaped geometry to three equivalent La atoms.

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Materials Data on TbBr by Materials Project

TbBr crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six TbBr sheets oriented in the (0, 0, 1) direction. Tb is bonded in a 3-coordinate geometry to three equivalent Br atoms. All Tb–Br bond lengths are 2.93 Å. Br is bonded in a 3-coordinate geometry to three equivalent Tb atoms.

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