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At least 1,189 records · Page 66
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DOE OSTI2020

Materials Data on Ba4Ge2Pb(Se4Br)2 by Materials Project

Ba4Ge2PbSe8Br2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six Se2- and two equivalent Br1- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.60 Å. There are one shorter (3.45 Å) and one longer (3.54 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six Se2- and two equivalent Br1- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.68 Å. There are one shorter (3.42 Å) and one longer (3.54 Å) Ba–Br bond lengths. Pb2+ is bonded to five Se2- and one Br1- atom to form distorted PbSe5Br octahedra that share corners with three equivalent GeSe4 tetrahedra and an edgeedge with one GeSe4 tetrahedra. There are a spread of Pb–Se bond distances ranging from 2.91–3.17 Å. The Pb–Br bond length is 3.08 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share an edgeedge with one PbSe5Br octahedra. There are two shorter (2.38 Å) and two longer (2.39 Å) Ge–Se bond lengths. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with three equivalent PbSe5Br octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ge–Se bond distances ranging from 2.34–2.47 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Pb2+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Pb2+, and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Pb2+, and one Ge4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Pb2+ atom. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnBr4 by Materials Project

Li2MnBr4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six equivalent MnBr6 octahedra, edges with two equivalent MnBr6 octahedra, and edges with six LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.70 Å) and four longer (2.85 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share edges with four equivalent MnBr6 octahedra and edges with six LiBr6 octahedra. There are two shorter (2.67 Å) and four longer (2.76 Å) Li–Br bond lengths. Mn2+ is bonded to six Br1- atoms to form MnBr6 octahedra that share corners with six equivalent LiBr6 octahedra, edges with two equivalent MnBr6 octahedra, and edges with six LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.59 Å) and four longer (2.78 Å) Mn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Mn2+ atom. In the second Br1- site, Br1- is bonded to three Li1+ and two equivalent Mn2+ atoms to form a mixture of edge and corner-sharing BrLi3Mn2 square pyramids.

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Materials Data on Gd3(BrO3)2 by Materials Project

Gd3(O3Br)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of one Gd3(O3Br)2 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 4-coordinate geometry to four O and four equivalent Br atoms. There are two shorter (2.26 Å) and two longer (2.27 Å) Gd–O bond lengths. There are two shorter (3.18 Å) and two longer (3.21 Å) Gd–Br bond lengths. In the second Gd site, Gd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms. In the second O site, O is bonded to four Gd atoms to form corner-sharing OGd4 tetrahedra. In the third O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Gd atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Gd atoms. Br is bonded in a 4-coordinate geometry to two equivalent Gd atoms.

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Materials Data on CsLa(NbBr3)6 by Materials Project

CsLa(NbBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.09 Å) and six longer (4.23 Å) Cs–Br bond lengths. La3+ is bonded to six equivalent Br1- atoms to form LaBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All La–Br bond lengths are 2.98 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one LaBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–Br bond distances ranging from 2.61–2.95 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one La3+, and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.

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Materials Data on Cs3TlBr6 by Materials Project

Cs3TlBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent CsBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All Cs–Br bond lengths are 4.38 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent Br1- atoms to form CsBr6 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 Cs–Br bond lengths are 3.40 Å. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent CsBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.79 Å. Br1- is bonded in a linear geometry to five Cs1+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TlHgBr6 by Materials Project

K2HgTlBr6 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 TlBr6 octahedra. All K–Br bond lengths are 4.05 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.82 Å. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 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 Tl–Br bond lengths are 2.91 Å. Br1- is bonded in a linear geometry to four equivalent K1+, one Hg1+, and one Tl3+ atom.

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DOE OSTI2020

Materials Data on K2AlInBr6 by Materials Project

K2InAlBr6 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 InBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All K–Br bond lengths are 3.99 Å. In1+ is bonded to six equivalent Br1- atoms to form InBr6 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 In–Br bond lengths are 3.10 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent KBr12 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 K1+, one In1+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaBrO2 by Materials Project

LaO2Br crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to seven O and three equivalent Br atoms. There are a spread of La–O bond distances ranging from 2.44–2.82 Å. There are one shorter (3.10 Å) and two longer (3.24 Å) La–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 La and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded to three equivalent La and one O atom to form a mixture of corner and edge-sharing OLa3O trigonal pyramids. Br is bonded in a distorted trigonal non-coplanar geometry to three equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrBr by Materials Project

ZrBr crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two ZrBr sheets oriented in the (0, 0, 1) direction. Zr is bonded in a 3-coordinate geometry to three equivalent Br atoms. There are one shorter (2.79 Å) and two longer (2.80 Å) Zr–Br bond lengths. Br is bonded in a 3-coordinate geometry to three equivalent Zr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zr3Br by Materials Project

Zr3Br crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a distorted see-saw-like geometry to four equivalent Br atoms. There are two shorter (3.09 Å) and two longer (3.27 Å) Zr–Br bond lengths. Br is bonded to twelve equivalent Zr atoms to form a mixture of corner and face-sharing BrZr12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2InBiBr6 by Materials Project

Cs2InBiBr6 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 InBr6 octahedra, and faces with four equivalent BiBr6 octahedra. All Cs–Br bond lengths are 4.23 Å. In1+ is bonded to six equivalent Br1- atoms to form InBr6 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 In–Br bond lengths are 3.09 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 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 Bi–Br bond lengths are 2.89 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one In1+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(AlBr4)3 by Materials Project

Sm(AlBr4)3 crystallizes in the trigonal P3_121 space group. The structure is one-dimensional and consists of one Sm(AlBr4)3 ribbon oriented in the (0, 0, 1) direction. Sm3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.95–3.14 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Al–Br bond distances ranging from 2.27–2.41 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. All Al–Br bond lengths are 2.34 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Sm3+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Sm3+ and one Al3+ atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to one Sm3+ and one Al3+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Sm3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Br2F by Materials Project

Sr2Br2F is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Sr2Br2F cluster. Sr is bonded in a linear geometry to one Br and one F atom. The Sr–Br bond length is 2.72 Å. The Sr–F bond length is 2.31 Å. Br is bonded in a single-bond geometry to one Sr atom. F is bonded in a linear geometry to two equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CeCuBr6 by Materials Project

K2CeCuBr6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm 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, faces with four equivalent CeBr6 octahedra, and faces with four equivalent CuBr6 octahedra. There are eight shorter (3.93 Å) and four longer (3.94 Å) K–Br bond lengths. Ce3+ is bonded to six Br1- atoms to form CeBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Br bond lengths are 2.89 Å. Cu1+ is bonded to six Br1- atoms to form CuBr6 octahedra that share corners with six equivalent CeBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.68 Å) Cu–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Ce3+, and one Cu1+ atom. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Ce3+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Lu2Br2O by Materials Project

Lu2OBr2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Lu2OBr2 cluster. Lu is bonded in a linear geometry to one O and one Br atom. The Lu–O bond length is 2.00 Å. The Lu–Br bond length is 2.55 Å. O is bonded in a linear geometry to two equivalent Lu atoms. Br is bonded in a single-bond geometry to one Lu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnHg2(SBr)2 by Materials Project

Hg2Sn(SBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg2Sn(SBr)2 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a T-shaped geometry to two S2- and one Br1- atom. There are one shorter (2.37 Å) and one longer (2.40 Å) Hg–S bond lengths. The Hg–Br bond length is 3.24 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to two equivalent S2- and one Br1- atom. There are one shorter (3.53 Å) and one longer (3.59 Å) Hg–S bond lengths. The Hg–Br bond length is 3.69 Å. Sn2+ is bonded in a tetrahedral geometry to two S2- and two Br1- atoms. There are one shorter (2.39 Å) and one longer (2.43 Å) Sn–S bond lengths. There are one shorter (2.52 Å) and one longer (2.54 Å) Sn–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to one Hg2+ and one Sn2+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to three Hg2+ and one Sn2+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Hg2+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2KGaBr6 by Materials Project

Cs2KGaBr6 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 KBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All Cs–Br bond lengths are 4.08 Å. K1+ is bonded to six equivalent Br1- atoms to form KBr6 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 K–Br bond lengths are 3.18 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.58 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Ga3+ atom.

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Materials Data on Nd3Br by Materials Project

Nd3Br crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded in a distorted see-saw-like geometry to four equivalent Br atoms. There are two shorter (3.46 Å) and two longer (3.59 Å) Nd–Br bond lengths. Br is bonded to twelve equivalent Nd atoms to form a mixture of corner and face-sharing BrNd12 cuboctahedra.

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