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At least 991 records · Page 55
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DOE OSTI2020

Materials Data on Cs2LiInBr6 by Materials Project

Cs2LiInBr6 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 LiBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Cs–Br bond lengths are 3.92 Å. Li1+ is bonded to six equivalent Br1- atoms to form LiBr6 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 Li–Br bond lengths are 2.82 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent LiBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.73 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one In3+ atom.

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DOE OSTI2020

Materials Data on Cs2RbInBr6 by Materials Project

Cs2RbInBr6 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 RbBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Cs–Br bond lengths are 4.24 Å. Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 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 Rb–Br bond lengths are 3.28 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 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 In–Br bond lengths are 2.71 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one In3+ atom.

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DOE OSTI2020

Materials Data on Cs2NaInBr6 by Materials Project

Cs2NaInBr6 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 NaBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Cs–Br bond lengths are 4.02 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 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 Na–Br bond lengths are 2.96 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.72 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one In3+ atom.

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DOE OSTI2020

Materials Data on Cs2TlInBr6 by Materials Project

Cs2TlInBr6 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 TlBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Cs–Br bond lengths are 4.18 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 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 Tl–Br bond lengths are 3.18 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.72 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Tl1+, and one In3+ atom.

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DOE OSTI2020

Materials Data on CuBrO2 by Materials Project

CuO2Br crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two CuO2Br sheets oriented in the (1, 0, 0) direction. Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 1.92 Å. O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu and one Br atom. The O–Br bond length is 2.02 Å. Br is bonded in a linear geometry to two equivalent O atoms.

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Materials Data on CuBrO2 by Materials Project

CuO2Br crystallizes in the orthorhombic C222_1 space group. The structure is two-dimensional and consists of two CuO2Br sheets oriented in the (0, 1, 0) direction. Cu is bonded in a distorted rectangular see-saw-like geometry to two equivalent O and two equivalent Br atoms. Both Cu–O bond lengths are 1.92 Å. Both Cu–Br bond lengths are 2.44 Å. O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.32 Å. Br is bonded in a water-like geometry to two equivalent Cu atoms.

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Materials Data on AgBrO2 by Materials Project

AgBrO2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one AgBr sheet oriented in the (0, 0, 1) direction. In the AgBr sheet, Ag is bonded in a 5-coordinate geometry to five equivalent Br atoms. There are a spread of Ag–Br bond distances ranging from 2.85–2.88 Å. Br is bonded to five equivalent Ag atoms to form a mixture of distorted corner and edge-sharing BrAg5 square pyramids.

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DOE OSTI2020

Materials Data on AgBrO2 by Materials Project

AgBrO2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two AgBr ribbons oriented in the (-1, 0, 1) direction. In each AgBr ribbon, Ag is bonded in a linear geometry to two equivalent Br atoms. Both Ag–Br bond lengths are 2.53 Å. Br is bonded in a distorted L-shaped geometry to two equivalent Ag 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 (2.41 Å) and one longer (2.42 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 PrBrO2 by Materials Project

PrO2Br crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to seven O and three equivalent Br atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.76 Å. There are one shorter (3.06 Å) and two longer (3.22 Å) Pr–Br bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four equivalent Pr and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded to three equivalent Pr and one O atom to form a mixture of edge and corner-sharing OPr3O trigonal pyramids. Br is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr atoms.

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DOE OSTI2020

Materials Data on NdBrO2 by Materials Project

NdO2Br crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to seven O and three equivalent Br atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.74 Å. There are one shorter (3.01 Å) and two longer (3.20 Å) Nd–Br bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four equivalent Nd and one O atom. The O–O bond length is 1.51 Å. In the second O site, O is bonded to three equivalent Nd and one O atom to form a mixture of corner and edge-sharing ONd3O trigonal pyramids. Br is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nd atoms.

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Materials Data on Tb2CBr by Materials Project

Tb2CBr is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded to three equivalent C and three equivalent Br atoms to form a mixture of distorted corner, edge, and face-sharing TbC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. All Tb–C bond lengths are 2.49 Å. All Tb–Br bond lengths are 3.12 Å. C is bonded to six equivalent Tb atoms to form edge-sharing CTb6 octahedra. Br is bonded in a 6-coordinate geometry to six equivalent Tb atoms.

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Materials Data on EuBrO2 by Materials Project

EuO2Br crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Eu is bonded in a 6-coordinate geometry to six O and three equivalent Br atoms. There are a spread of Eu–O bond distances ranging from 2.31–2.39 Å. There are one shorter (3.30 Å) and two longer (3.32 Å) Eu–Br bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Eu atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Eu atoms. Br is bonded in a distorted trigonal non-coplanar geometry to three equivalent Eu atoms.

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DOE OSTI2020

Materials Data on NiBrO by Materials Project

NiOBr crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ni3+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Br1- atoms. All Ni–O bond lengths are 2.01 Å. Both Ni–Br bond lengths are 3.00 Å. O2- is bonded in a square co-planar geometry to four equivalent Ni3+ atoms. Br1- is bonded in a 6-coordinate geometry to two equivalent Ni3+ and four equivalent Br1- atoms. There are two shorter (2.79 Å) and two longer (2.90 Å) Br–Br bond lengths.

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Materials Data on Cs2RbAlBr6 by Materials Project

Cs2RbAlBr6 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 RbBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All Cs–Br bond lengths are 4.13 Å. Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 octahedra that share corners with six equivalent AlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Br bond lengths are 3.29 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 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 Al–Br bond lengths are 2.53 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Al3+ atom.

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DOE OSTI2020

Materials Data on Cs2AgSbBr6 by Materials Project

Cs2AgSbBr6 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 SbBr6 octahedra. All Cs–Br bond lengths are 4.02 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent SbBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.86 Å. Sb3+ is bonded to six equivalent Br1- atoms to form SbBr6 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 Sb–Br bond lengths are 2.83 Å. Br1- is bonded to four equivalent Cs1+, one Ag1+, and one Sb3+ atom to form a mixture of distorted corner, edge, and face-sharing BrCs4AgSb octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on GdBrO2 by Materials Project

GdO2Br crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to six O and three equivalent Br atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.35 Å. There are one shorter (3.15 Å) and two longer (3.28 Å) Gd–Br bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Gd atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Gd atoms. Br is bonded in a distorted trigonal non-coplanar geometry to three equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2NaNdBr6 by Materials Project

Cs2NaNdBr6 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 NaBr6 octahedra, and faces with four equivalent NdBr6 octahedra. All Cs–Br bond lengths are 4.13 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent NdBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.95 Å. Nd3+ is bonded to six equivalent Br1- atoms to form NdBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–Br bond lengths are 2.89 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Nd3+ atom.

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