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DOE OSTI2020

Materials Data on HgBrO3 by Materials Project

HgO3Br crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight HgO3Br clusters. Hg1+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Br5+ atom. The O–Br bond length is 1.68 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Br5+ atom. The O–Br bond length is 1.67 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg1+ and one Br5+ atom. The O–Br bond length is 1.75 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.

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Materials Data on Rb3Mn2Br7 by Materials Project

Rb3Mn2Br7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first 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 3.47–3.84 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with four equivalent RbBr12 cuboctahedra, faces with four equivalent RbBr12 cuboctahedra, and faces with eight equivalent MnBr6 octahedra. There are eight shorter (3.80 Å) and four longer (3.82 Å) Rb–Br bond lengths. Mn2+ is bonded to six Br1- atoms to form MnBr6 octahedra that share corners with five equivalent MnBr6 octahedra and faces with four equivalent RbBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mn–Br bond distances ranging from 2.63–2.78 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Rb1+ and two equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrRb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second Br1- site, Br1- is bonded to five equivalent Rb1+ and one Mn2+ atom to form distorted BrRb5Mn octahedra that share corners with sixteen BrRb4Mn2 octahedra, edges with eight equivalent BrRb5Mn octahedra, and faces with four equivalent BrRb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 11–53°. In the third Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Mn2+ atoms.

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Materials Data on SBr by Materials Project

SBr crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of four disulphur dibromide molecules. S is bonded in a water-like geometry to one S and one Br atom. The S–S bond length is 1.93 Å. The S–Br bond length is 2.29 Å. Br is bonded in a single-bond geometry to one S atom.

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Materials Data on C(Se2Br)2 by Materials Project

C(Se2Br)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four C(Se2Br)2 clusters. C4+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of C–Se bond distances ranging from 1.85–1.87 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one C4+, one Se2-, and one Br2+ atom. The Se–Se bond length is 2.41 Å. The Se–Br bond length is 2.97 Å. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Se2- atoms. The Se–Se bond length is 2.42 Å. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one C4+, one Se2-, and one Br2+ atom. The Se–Br bond length is 3.01 Å. In the fourth Se2- site, Se2- is bonded in a T-shaped geometry to one C4+ and two Br2+ atoms. There are one shorter (2.55 Å) and one longer (2.62 Å) Se–Br bond lengths. There are two inequivalent Br2+ sites. In the first Br2+ site, Br2+ is bonded in a 1-coordinate geometry to two Se2- atoms. In the second Br2+ site, Br2+ is bonded in a 2-coordinate geometry to two Se2- atoms.

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Materials Data on Rb3Sb2Br9 by Materials Project

Rb3Sb2Br9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with six equivalent SbBr6 octahedra. There are six shorter (4.03 Å) and six longer (4.09 Å) Rb–Br bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve RbBr12 cuboctahedra, faces with six RbBr12 cuboctahedra, and faces with five equivalent SbBr6 octahedra. There are a spread of Rb–Br bond distances ranging from 3.94–4.03 Å. Sb3+ is bonded to six Br1- atoms to form SbBr6 octahedra that share corners with three equivalent SbBr6 octahedra and faces with eight RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.69 Å) and three longer (2.96 Å) Sb–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 Rb1+ and one Sb3+ atom. In the second Br1- site, Br1- is bonded to four Rb1+ and two equivalent Sb3+ atoms to form a mixture of distorted corner and face-sharing BrRb4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on Rb4CdBr6 by Materials Project

Rb4CdBr6 crystallizes in the trigonal R-3c 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 equivalent Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.54–3.77 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. All Rb–Br bond lengths are 3.42 Å. Cd2+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Cd–Br bond lengths are 2.85 Å. Br1- is bonded to five Rb1+ and one Cd2+ atom to form a mixture of distorted edge, face, and corner-sharing BrRb5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–64°.

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Materials Data on Ba(BrO3)2 by Materials Project

Ba(BrO3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and one Br5+ atom. The O–Br bond length is 1.67 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ 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 two equivalent Ba2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.

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Materials Data on Gd2CBr by Materials Project

Gd2CBr is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded to three equivalent C and three equivalent Br atoms to form a mixture of distorted corner, edge, and face-sharing GdC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. All Gd–C bond lengths are 2.51 Å. All Gd–Br bond lengths are 3.15 Å. C is bonded to six equivalent Gd atoms to form edge-sharing CGd6 octahedra. Br is bonded in a 6-coordinate geometry to six equivalent Gd atoms.

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Materials Data on Rb4PbBr6 by Materials Project

Rb4PbBr6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. All Rb–Br bond lengths are 3.47 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.64–3.79 Å. Pb2+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Pb–Br bond lengths are 3.05 Å. Br1- is bonded to five Rb1+ and one Pb2+ atom to form a mixture of distorted corner, edge, and face-sharing BrRb5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–67°.

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Materials Data on RbBrF4 by Materials Project

RbBrF4 crystallizes in the tetragonal I4/mcm space group. The structure is two-dimensional and consists of two RbBrF4 sheets oriented in the (0, 0, 1) direction. Rb is bonded in a distorted body-centered cubic geometry to eight equivalent F atoms. All Rb–F bond lengths are 3.06 Å. Br is bonded in a square co-planar geometry to four equivalent F atoms. All Br–F bond lengths are 1.93 Å. F is bonded in a 1-coordinate geometry to two equivalent Rb and one Br atom.

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Materials Data on Li7Br3O2 by Materials Project

Li7O2Br3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent O2- and four Br1- atoms. Both Li–O bond lengths are 1.99 Å. There are two shorter (2.84 Å) and two longer (2.88 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one O2- and five equivalent Br1- atoms. The Li–O bond length is 1.93 Å. All Li–Br bond lengths are 2.82 Å. In the third Li1+ site, Li1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Li–O bond lengths are 2.01 Å. All Li–Br bond lengths are 2.82 Å. O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with five equivalent OLi6 octahedra and faces with four equivalent BrLi12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to twelve Li1+ atoms to form BrLi12 cuboctahedra that share corners with four equivalent BrLi12 cuboctahedra, faces with four equivalent BrLi12 cuboctahedra, and faces with eight equivalent OLi6 octahedra. In the second Br1- site, Br1- is bonded in a 9-coordinate geometry to nine Li1+ atoms.

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Materials Data on CsBr2F by Materials Project

CsBr2F crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one CsBr2F sheet oriented in the (0, 0, 1) direction. Cs is bonded in a square co-planar geometry to four equivalent F atoms. All Cs–F bond lengths are 3.11 Å. Br is bonded in a 1-coordinate geometry to one F atom. The Br–F bond length is 2.49 Å. F is bonded to four equivalent Cs and two equivalent Br atoms to form a mixture of corner and edge-sharing FCs4Br2 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Zr2TeBr12 by Materials Project

Zr2TeBr12 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Zr2TeBr12 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Br1- atoms to form ZrBr6 octahedra that share an edgeedge with one TeBr6 octahedra and a faceface with one ZrBr6 octahedra. There are a spread of Zr–Br bond distances ranging from 2.50–2.84 Å. In the second Zr4+ site, Zr4+ is bonded to six Br1- atoms to form distorted ZrBr6 octahedra that share a cornercorner with one TeBr6 octahedra and a faceface with one ZrBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Zr–Br bond distances ranging from 2.50–2.88 Å. Te4+ is bonded to six Br1- atoms to form distorted TeBr6 octahedra that share a cornercorner with one ZrBr6 octahedra and an edgeedge with one ZrBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Te–Br bond distances ranging from 2.52–3.24 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Zr4+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Te4+ atom. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Zr4+ atom. In the tenth Br1- site, Br1- is bonded in a distorted water-like geometry to one Zr4+ and one Te4+ atom. In the eleventh Br1- site, Br1- is bonded in a single-bond geometry to one Zr4+ atom. In the twelfth Br1- site, Br1- is bonded in a single-bond geometry to one Zr4+ atom.

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Materials Data on Nd(AlBr4)3 by Materials Project

Nd(AlBr4)3 crystallizes in the trigonal P3_121 space group. The structure is one-dimensional and consists of one Nd(AlBr4)3 ribbon oriented in the (0, 0, 1) direction. Nd3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Nd–Br bond distances ranging from 2.97–3.15 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 two shorter (2.33 Å) and two longer (2.34 Å) Al–Br bond lengths. In the second 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. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Nd3+ 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 single-bond geometry to one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Nd3+ and one Al3+ atom. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to one Nd3+ and one Al3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Nd3+ and one Al3+ atom.

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Materials Data on Li2ZnBr4 by Materials Project

Li2ZnBr4 is Spinel-like structured and crystallizes in the orthorhombic Pnma 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 four equivalent LiBr6 octahedra, corners with two equivalent ZnBr4 tetrahedra, edges with four LiBr6 octahedra, and edges with two equivalent ZnBr4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Li–Br bond distances ranging from 2.75–2.82 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with eight LiBr6 octahedra, corners with four equivalent ZnBr4 tetrahedra, edges with two equivalent LiBr6 octahedra, and an edgeedge with one ZnBr4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Li–Br bond distances ranging from 2.74–2.85 Å. Zn2+ is bonded to four Br1- atoms to form ZnBr4 tetrahedra that share corners with six LiBr6 octahedra and edges with three LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Zn–Br bond distances ranging from 2.41–2.46 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three Li1+ and one Zn2+ atom to form distorted corner-sharing BrLi3Zn trigonal pyramids. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Zn2+ atom.

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Materials Data on Na2ZnBr4 by Materials Project

Na2ZnBr4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with four equivalent NaBr6 octahedra, corners with two equivalent ZnBr4 tetrahedra, edges with four NaBr6 octahedra, and edges with two equivalent ZnBr4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Na–Br bond distances ranging from 2.98–3.06 Å. In the second Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with eight NaBr6 octahedra, corners with four equivalent ZnBr4 tetrahedra, edges with two equivalent NaBr6 octahedra, and an edgeedge with one ZnBr4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Na–Br bond distances ranging from 2.99–3.08 Å. Zn2+ is bonded to four Br1- atoms to form ZnBr4 tetrahedra that share corners with six NaBr6 octahedra and edges with three NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Zn–Br bond distances ranging from 2.42–2.47 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three Na1+ and one Zn2+ atom to form distorted corner-sharing BrNa3Zn trigonal pyramids. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Zn2+ atom.

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Materials Data on Na3YBr6 by Materials Project

Na3YBr6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with six equivalent YBr6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Na–Br bond distances ranging from 2.92–3.09 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Na–Br bond distances ranging from 3.00–3.69 Å. Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with six equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Y–Br bond distances ranging from 2.79–2.83 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Na1+ and one Y3+ atom. In the second Br1- site, Br1- is bonded to three Na1+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Y trigonal pyramids. In the third Br1- site, Br1- is bonded to three Na1+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Y trigonal pyramids.

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Materials Data on Hg3TeBr4 by Materials Project

Hg3TeBr4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Hg3TeBr4 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one Te2- and three Br1- atoms. The Hg–Te bond length is 2.73 Å. There are a spread of Hg–Br bond distances ranging from 2.60–2.98 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one Te2- and three Br1- atoms. The Hg–Te bond length is 2.74 Å. There are a spread of Hg–Br bond distances ranging from 2.59–3.17 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one Te2- and five Br1- atoms. The Hg–Te bond length is 2.72 Å. There are a spread of Hg–Br bond distances ranging from 2.54–3.51 Å. Te2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to two Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ atoms.

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