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At least 973 records · Page 54
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DOE OSTI2020

Materials Data on Ba3Y2Br12 by Materials Project

Ba3Y2Br12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight Br1- atoms to form distorted edge-sharing BaBr8 hexagonal bipyramids. There are a spread of Ba–Br bond distances ranging from 3.28–3.68 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.26–3.41 Å. Y3+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.79–3.38 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Y3+ atoms. In the second Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to two equivalent Ba2+ and one Y3+ atom. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.

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Materials Data on Ba2YBr7 by Materials Project

Ba2YBr7 crystallizes in the monoclinic C2/c 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 eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.32–3.63 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.58 Å. Y3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.75–2.83 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing BrBa4 tetrahedra. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the seventh Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom.

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DOE OSTI2020

Materials Data on Pb(BrO3)2 by Materials Project

Pb(O3Br)2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two Pb(O3Br)2 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one Br5+ atom. The O–Br bond length is 1.75 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.66 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.

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Materials Data on Ba3(BrO)2 by Materials Project

Ba3(OBr)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Br1- atoms. Both Ba–O bond lengths are 2.45 Å. There are a spread of Ba–Br bond distances ranging from 3.42–3.82 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- and three Br1- atoms. There are two shorter (2.58 Å) and two longer (2.64 Å) Ba–O bond lengths. There are two shorter (3.80 Å) and one longer (3.87 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Br1- atoms. Both Ba–O bond lengths are 2.40 Å. There are a spread of Ba–Br bond distances ranging from 3.53–3.97 Å. O2- is bonded to four Ba2+ atoms to form a mixture of distorted corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Ba2+ atoms.

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Materials Data on Ba3La2Br12 by Materials Project

Ba3La2Br12 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Br1- atoms. All Ba–Br bond lengths are 3.37 Å. In the second Ba2+ site, Ba2+ is bonded to twelve Br1- atoms to form BaBr12 cuboctahedra that share corners with two equivalent BaBr12 cuboctahedra, edges with five equivalent BaBr12 cuboctahedra, edges with four equivalent LaBr7 pentagonal bipyramids, and faces with two equivalent LaBr7 pentagonal bipyramids. There are a spread of Ba–Br bond distances ranging from 3.69–3.78 Å. La3+ is bonded to seven Br1- atoms to form distorted LaBr7 pentagonal bipyramids that share edges with four equivalent BaBr12 cuboctahedra, an edgeedge with one LaBr7 pentagonal bipyramid, and faces with two equivalent BaBr12 cuboctahedra. There are a spread of La–Br bond distances ranging from 2.98–3.08 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one La3+ atom.

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Materials Data on Ba3(BrO)2 by Materials Project

Ba3(OBr)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- and three equivalent Br1- atoms. There are two shorter (2.62 Å) and two longer (2.63 Å) Ba–O bond lengths. There are one shorter (3.63 Å) and two longer (3.84 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and three equivalent Br1- atoms. Both Ba–O bond lengths are 2.41 Å. There are one shorter (3.42 Å) and two longer (3.93 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to two equivalent O2- and four Br1- atoms. Both Ba–O bond lengths are 2.44 Å. There are a spread of Ba–Br bond distances ranging from 3.33–3.71 Å. O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Ba2+ atoms. In the second Br1- site, Br1- is bonded in a trigonal planar geometry to three equivalent Ba2+ atoms.

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Materials Data on PuBr2 by Materials Project

PuBr2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Pu is bonded to six equivalent Br atoms to form a mixture of edge and corner-sharing PuBr6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are four shorter (2.99 Å) and two longer (3.02 Å) Pu–Br bond lengths. Br is bonded in a distorted T-shaped geometry to three equivalent Pu atoms.

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Materials Data on SeBr2 by Materials Project

SeBr2 crystallizes in the tetragonal P4_2/mnm space group. The structure is one-dimensional and consists of two SeBr2 ribbons oriented in the (0, 0, 1) direction. Se is bonded in a square co-planar geometry to four equivalent Br atoms. All Se–Br bond lengths are 2.62 Å. Br is bonded in an L-shaped geometry to two equivalent Se atoms.

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Materials Data on HfBr3 by Materials Project

HfBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two HfBr3 ribbons oriented in the (0, 0, 1) direction. Hf is bonded to six equivalent Br atoms to form distorted face-sharing HfBr6 pentagonal pyramids. All Hf–Br bond lengths are 2.68 Å. Br is bonded in an L-shaped geometry to two equivalent Hf atoms.

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Materials Data on BrCl by Materials Project

BrCl is alpha carbon monoxide-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is zero-dimensional and consists of two bromine chloride molecules. Br is bonded in a single-bond geometry to one Cl atom. The Br–Cl bond length is 2.17 Å. Cl is bonded in a single-bond geometry to one Br atom.

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DOE OSTI2020

Materials Data on DyBr2 by Materials Project

DyBr2 is trigonal omega-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Dy is bonded to six equivalent Br atoms to form a mixture of edge and corner-sharing DyBr6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (2.89 Å) and two longer (2.90 Å) Dy–Br bond lengths. Br is bonded in a 3-coordinate geometry to three equivalent Dy atoms.

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DOE OSTI2020

Materials Data on YBr2 by Materials Project

YBr2 is zeta iron carbide structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Y is bonded to six equivalent Br atoms to form a mixture of corner and edge-sharing YBr6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (2.90 Å) and two longer (2.92 Å) Y–Br bond lengths. Br is bonded in a 3-coordinate geometry to three equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Br by Materials Project

Ti3Br is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a distorted see-saw-like geometry to four equivalent Br atoms. There are two shorter (2.84 Å) and two longer (3.00 Å) Ti–Br bond lengths. Br is bonded to twelve equivalent Ti atoms to form a mixture of face and corner-sharing BrTi12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmBr by Materials Project

SmBr is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to six equivalent Br atoms. All Sm–Br bond lengths are 3.12 Å. Br is bonded in a 6-coordinate geometry to six equivalent Sm atoms.

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DOE OSTI2020

Materials Data on LuBr by Materials Project

LuBr crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Lu is bonded in a 4-coordinate geometry to four equivalent Br atoms. There are one shorter (2.83 Å) and three longer (2.96 Å) Lu–Br bond lengths. Br is bonded in a 4-coordinate geometry to four equivalent Lu atoms.

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DOE OSTI2020

Materials Data on Mg3Br by Materials Project

(Mg)2MgBr crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Mg sheets oriented in the (0, 0, 1) direction and two MgBr sheets oriented in the (0, 0, 1) direction. In each Mg sheet, Mg is bonded in a 4-coordinate geometry to four equivalent Mg atoms. All Mg–Mg bond lengths are 3.08 Å. In each MgBr sheet, Mg is bonded in a square co-planar geometry to four equivalent Br atoms. All Mg–Br bond lengths are 3.08 Å. Br is bonded in a square co-planar geometry to four equivalent Mg atoms.

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DOE OSTI2020

Materials Data on SrBr3 by Materials Project

SrBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Br atoms to form a mixture of face and corner-sharing SrBr12 cuboctahedra. There are six shorter (3.38 Å) and six longer (3.55 Å) Sr–Br bond lengths. Br is bonded in a see-saw-like geometry to four equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Br by Materials Project

Ce3Br is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded in a square co-planar geometry to four equivalent Br atoms. All Ce–Br bond lengths are 3.23 Å. Br is bonded to twelve equivalent Ce atoms to form a mixture of face and corner-sharing BrCe12 cuboctahedra.

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