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At least 1,711 records · Page 95
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DOE OSTI2020

Materials Data on InSnBr3 by Materials Project

InSnBr3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.12–3.18 Å. Sn2+ is bonded to six Br1- atoms to form corner-sharing SnBr6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Sn–Br bond distances ranging from 2.81–3.21 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a T-shaped geometry to one In1+ and two equivalent Sn2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one In1+ and two equivalent Sn2+ atoms. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to one In1+ and two equivalent Sn2+ atoms.

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Materials Data on KGeBr3 by Materials Project

KGeBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded to twelve Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, and faces with eight equivalent GeBr6 octahedra. There are a spread of K–Br bond distances ranging from 3.87–4.05 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 KBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ge–Br bond distances ranging from 2.61–3.01 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Ge2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Ge2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Ge2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsSrBr3 by Materials Project

CsSrBr3 crystallizes in the monoclinic P2_1 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 3.63–3.93 Å. Sr2+ is bonded to six Br1- atoms to form a mixture of corner and edge-sharing SrBr6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Sr–Br bond distances ranging from 3.05–3.11 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Sr2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Sr2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Sr2+ atoms.

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Materials Data on CsScBr3 by Materials Project

CsScBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.64–4.10 Å. Sc2+ is bonded to six Br1- atoms to form edge-sharing ScBr6 octahedra. There are a spread of Sc–Br bond distances ranging from 2.73–2.81 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Sc2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three equivalent Sc2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Sc2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbCaBr3 by Materials Project

RbCaBr3 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 3.57–3.86 Å. Ca2+ is bonded to six Br1- atoms to form edge-sharing CaBr6 octahedra. There are a spread of Ca–Br bond distances ranging from 2.82–2.97 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to one Rb1+ and three equivalent Ca2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Ca2+ atom.

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Materials Data on KAgBr3 by Materials Project

KAgBr3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. There are three shorter (3.41 Å) and three longer (3.58 Å) K–Br bond lengths. Ag2+ is bonded to six equivalent Br1- atoms to form corner-sharing AgBr6 octahedra. The corner-sharing octahedral tilt angles are 18°. All Ag–Br bond lengths are 2.73 Å. Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ag2+ atoms.

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Materials Data on KAgBr3 by Materials Project

KAgBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded to twelve Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, and faces with eight equivalent AgBr6 octahedra. There are a spread of K–Br bond distances ranging from 3.74–3.91 Å. Ag2+ is bonded to six Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ag–Br bond lengths are 2.71 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Ag2+ atoms. In the second Br1- site, Br1- is bonded to four equivalent K1+ and two equivalent Ag2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrK4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the third Br1- site, Br1- is bonded to four equivalent K1+ and two equivalent Ag2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrK4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.

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Materials Data on KCaBr3 by Materials Project

KCaBr3 crystallizes in the monoclinic P2_1/m 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 3.30–3.69 Å. Ca2+ is bonded to six Br1- atoms to form a mixture of corner and edge-sharing CaBr6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.90 Å) and four longer (2.94 Å) Ca–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing BrK2Ca2 tetrahedra. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ca2+ atoms.

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Materials Data on TlAgBr3 by Materials Project

AgTlBr3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ag2+ is bonded to six equivalent Br1- atoms to form corner-sharing AgBr6 octahedra. The corner-sharing octahedral tilt angles are 18°. All Ag–Br bond lengths are 2.74 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. There are three shorter (3.44 Å) and three longer (3.48 Å) Tl–Br bond lengths. Br1- is bonded in a 4-coordinate geometry to two equivalent Ag2+ and two equivalent Tl1+ atoms.

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Materials Data on KGeBr3 by Materials Project

KGeBr3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded to seven Br1- atoms to form distorted edge-sharing KBr7 hexagonal pyramids. There are a spread of K–Br bond distances ranging from 3.40–3.56 Å. Ge2+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (2.53 Å) and two longer (2.54 Å) Ge–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three equivalent K1+ and one Ge2+ atom to form a mixture of distorted edge and corner-sharing BrK3Ge tetrahedra. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to one K1+ and one Ge2+ atom.

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Materials Data on TlGeBr3 by Materials Project

TlGeBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.45–3.59 Å. Ge2+ is bonded to six Br1- atoms to form edge-sharing GeBr6 octahedra. There are a spread of Ge–Br bond distances ranging from 2.64–3.12 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Tl1+ and two equivalent Ge2+ atoms. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to one Tl1+ and three equivalent Ge2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Tl1+ and one Ge2+ atom.

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Materials Data on KCaBr3 by Materials Project

KCaBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are a spread of K–Br bond distances ranging from 3.97–4.13 Å. Ca2+ is bonded to six Br1- atoms to form corner-sharing CaBr6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–Br bond distances ranging from 2.85–2.87 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms. In the third Br1- site, Br1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms.

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Materials Data on RbSnBr3 by Materials Project

RbSnBr3 crystallizes in the orthorhombic Pnma 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 3.65–3.99 Å. Sn2+ is bonded to six Br1- atoms to form edge-sharing SnBr6 octahedra. There are a spread of Sn–Br bond distances ranging from 2.81–3.26 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Sn2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three equivalent Sn2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Sn2+ atom.

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Materials Data on RbInBr3 by Materials Project

RbInBr3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. There are three shorter (3.56 Å) and three longer (3.78 Å) Rb–Br bond lengths. In2+ is bonded to six equivalent Br1- atoms to form corner-sharing InBr6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (2.89 Å) and three longer (2.92 Å) In–Br bond lengths. Br1- is bonded to two equivalent Rb1+ and two equivalent In2+ atoms to form a mixture of distorted edge and corner-sharing BrRb2In2 trigonal pyramids.

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Materials Data on CsPbBr3 by Materials Project

CsPbBr3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.98 Å) and four longer (4.22 Å) Cs–Br bond lengths. Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are two shorter (3.00 Å) and four longer (3.01 Å) Pb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing BrCs4Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms.

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Materials Data on Cs2CaBr4 by Materials Project

Cs2CaBr4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.60–4.07 Å. Ca2+ is bonded to six Br1- atoms to form corner-sharing CaBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.87 Å) and two longer (2.90 Å) Ca–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Ca2+ atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second Br1- site, Br1- is bonded to five equivalent Cs1+ and one Ca2+ atom to form distorted BrCs5Ca octahedra that share corners with seventeen BrCs4Ca2 octahedra, edges with eight equivalent BrCs5Ca octahedra, and faces with four equivalent BrCs4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

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Materials Data on Rb2Cr(BrCl)2 by Materials Project

Rb2CrCl2Br2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to five equivalent Br1- and four equivalent Cl1- atoms. There are four shorter (3.61 Å) and one longer (3.63 Å) Rb–Br bond lengths. All Rb–Cl bond lengths are 3.45 Å. Cr2+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form corner-sharing CrBr2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cr–Br bond lengths are 2.63 Å. All Cr–Cl bond lengths are 2.54 Å. Br1- is bonded to five equivalent Rb1+ and one Cr2+ atom to form distorted BrRb5Cr octahedra that share corners with five equivalent BrRb5Cr octahedra, corners with twelve equivalent ClRb4Cr2 octahedra, edges with eight equivalent BrRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. Cl1- is bonded to four equivalent Rb1+ and two equivalent Cr2+ atoms to form distorted ClRb4Cr2 octahedra that share corners with two equivalent ClRb4Cr2 octahedra, corners with twelve equivalent BrRb5Cr octahedra, edges with two equivalent ClRb4Cr2 octahedra, faces with four equivalent BrRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

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Materials Data on HoMoBrO4 by Materials Project

HoMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.77 Å. There are one shorter (2.89 Å) and two longer (2.91 Å) Ho–Br bond lengths. In the second Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Ho–O bond distances ranging from 2.28–2.43 Å. The Ho–Br bond length is 2.99 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Ho3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ho3+ atoms.

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