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DOE OSTI2020

Materials Data on La3Br6N by Materials Project

La3NBr6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Br1- atoms. There are one shorter (2.44 Å) and one longer (2.47 Å) La–N bond lengths. There are a spread of La–Br bond distances ranging from 2.99–3.42 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and six Br1- atoms. The La–N bond length is 2.37 Å. There are a spread of La–Br bond distances ranging from 2.96–3.34 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and seven Br1- atoms. The La–N bond length is 2.29 Å. There are a spread of La–Br bond distances ranging from 2.97–3.43 Å. N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with three equivalent BrLa4 tetrahedra, an edgeedge with one NLa4 tetrahedra, and an edgeedge with one BrLa4 tetrahedra. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth Br1- site, Br1- is bonded to four La3+ atoms to form distorted BrLa4 tetrahedra that share corners with three equivalent NLa4 tetrahedra, an edgeedge with one NLa4 tetrahedra, and an edgeedge with one BrLa4 tetrahedra. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth Br1- site, Br1- is bonded in an L-shaped geometry to two La3+ atoms.

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Materials Data on Cs3CoBr5 by Materials Project

Cs3CoBr5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are two shorter (3.82 Å) and eight longer (4.11 Å) Cs–Br bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.65–3.86 Å. Co2+ is bonded in a tetrahedral geometry to four equivalent Br1- atoms. All Co–Br bond lengths are 2.40 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Co2+ atom. In the second Br1- site, Br1- is bonded to six Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°.

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Materials Data on RbVBr3 by Materials Project

RbVBr3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.76–4.22 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six equivalent Br1- atoms to form face-sharing VBr6 octahedra. All V–Br bond lengths are 2.65 Å. In the second V2+ site, V2+ is bonded to six equivalent Br1- atoms to form face-sharing VBr6 octahedra. There are three shorter (2.64 Å) and three longer (2.65 Å) V–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and two equivalent V2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent V2+ atoms.

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Materials Data on Rb3Nb2Br9 by Materials Project

Rb3Nb2Br9 crystallizes in the hexagonal P6_3/mmc 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 NbBr6 octahedra. There are six shorter (3.71 Å) and six longer (3.93 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 nine RbBr12 cuboctahedra, corners with three equivalent NbBr6 octahedra, faces with seven RbBr12 cuboctahedra, and faces with four equivalent NbBr6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Rb–Br bond distances ranging from 3.65–4.01 Å. Nb3+ is bonded to six Br1- atoms to form NbBr6 octahedra that share corners with three equivalent RbBr12 cuboctahedra, faces with seven RbBr12 cuboctahedra, and a faceface with one NbBr6 octahedra. There are three shorter (2.63 Å) and three longer (2.70 Å) Nb–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 Nb3+ atom. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Nb3+ atoms.

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Materials Data on Na3ScBr6 by Materials Project

Na3ScBr6 is Ilmenite-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Br1- atoms to form distorted NaBr6 pentagonal pyramids that share corners with three equivalent ScBr6 octahedra, corners with six equivalent NaBr6 octahedra, edges with three equivalent NaBr6 pentagonal pyramids, and a faceface with one ScBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are three shorter (2.97 Å) and three longer (3.11 Å) Na–Br bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with twelve equivalent NaBr6 pentagonal pyramids and edges with three equivalent ScBr6 octahedra. All Na–Br bond lengths are 3.01 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent NaBr6 pentagonal pyramids, edges with three equivalent NaBr6 octahedra, and faces with two equivalent NaBr6 pentagonal pyramids. All Sc–Br bond lengths are 2.68 Å. Br1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Sc3+ atom.

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Materials Data on Ta(TeBr3)2 by Materials Project

Ta(TeBr3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Ta(TeBr3)2 clusters. Ta4+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Ta–Br bond distances ranging from 2.45–2.68 Å. There are two inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.18 Å. In the second Te1+ site, Te1+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.26 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ta4+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to one Ta4+ and one Te1+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ta4+ atom. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to one Ta4+ and one Te1+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ta4+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Ta4+ atom.

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Materials Data on Rb3Mo2Br9 by Materials Project

Rb3Mo2Br9 crystallizes in the hexagonal P6_3/mmc 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 MoBr6 octahedra. There are six shorter (3.75 Å) and six longer (3.86 Å) Rb–Br bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form distorted RbBr12 cuboctahedra that share corners with nine RbBr12 cuboctahedra, corners with three equivalent MoBr6 octahedra, faces with seven RbBr12 cuboctahedra, and faces with four equivalent MoBr6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Rb–Br bond distances ranging from 3.64–4.17 Å. Mo3+ is bonded to six Br1- atoms to form MoBr6 octahedra that share corners with three equivalent RbBr12 cuboctahedra, faces with seven RbBr12 cuboctahedra, and a faceface with one MoBr6 octahedra. There are three shorter (2.58 Å) and three longer (2.63 Å) Mo–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one Mo3+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Rb1+ and two equivalent Mo3+ atoms.

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Materials Data on La6Si7Br3 by Materials Project

La6Si7Br3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent La+2.50+ sites. In the first La+2.50+ site, La+2.50+ is bonded in a 8-coordinate geometry to six Si+1.71- and two equivalent Br1- atoms. There are four shorter (3.14 Å) and two longer (3.16 Å) La–Si bond lengths. Both La–Br bond lengths are 3.20 Å. In the second La+2.50+ site, La+2.50+ is bonded in a 1-coordinate geometry to eight Si+1.71- and one Br1- atom. There are a spread of La–Si bond distances ranging from 3.13–3.22 Å. The La–Br bond length is 3.15 Å. In the third La+2.50+ site, La+2.50+ is bonded in a 8-coordinate geometry to four Si+1.71- and four Br1- atoms. There are two shorter (3.07 Å) and two longer (3.08 Å) La–Si bond lengths. There are a spread of La–Br bond distances ranging from 3.15–3.22 Å. In the fourth La+2.50+ site, La+2.50+ is bonded to twelve Si+1.71- atoms to form face-sharing LaSi12 cuboctahedra. There are a spread of La–Si bond distances ranging from 3.18–3.24 Å. There are four inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six La+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.43 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six La+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.44 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six La+2.50+ and two Si+1.71- atoms. The Si–Si bond length is 2.43 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six La+2.50+ and three Si+1.71- atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four La+2.50+ atoms to form a mixture of distorted corner and edge-sharing BrLa4 tetrahedra. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four La+2.50+ atoms.

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Materials Data on CsBrO4 by Materials Project

CsO4Br crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve equivalent O atoms. There are four shorter (3.26 Å) and eight longer (3.46 Å) Cs–O bond lengths. O is bonded in a distorted single-bond geometry to three equivalent Cs and one Br atom. The O–Br bond length is 1.65 Å. Br is bonded in a tetrahedral geometry to four equivalent O atoms.

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Materials Data on Ta3(Se4Br3)2 by Materials Project

Ta3(Se4Br3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ta3(Se4Br3)2 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Ta–Br bond distances ranging from 2.50–2.56 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded to eight Se1- atoms to form distorted face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.61–2.75 Å. In the third Ta+4.67+ site, Ta+4.67+ is bonded to eight Se1- atoms to form distorted face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.61–2.76 Å. There are eight inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.67+ and one Se1- atom. The Se–Se bond length is 2.39 Å. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.67+ and one Se1- atom. The Se–Se bond length is 2.41 Å. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.67+, one Se1-, and one Br1- atom. The Se–Br bond length is 3.38 Å. In the fourth Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.67+ atoms. In the fifth Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.67+ atoms. In the sixth Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.67+ atoms. In the seventh Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.67+ atoms. In the eighth Se1- site, Se1- is bonded in a 4-coordinate geometry to two Ta+4.67+, one Se1-, and one Br1- atom. The Se–Br bond length is 3.26 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ta+4.67+ and one Se1- atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ta+4.67+ and one Se1- atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ta+4.67+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ta+4.67+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ta+4.67+ atom. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ta+4.67+ atom.

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Materials Data on K4MnBr6 by Materials Project

K4MnBr6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. All K–Br bond lengths are 3.26 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. There are a spread of K–Br bond distances ranging from 3.40–3.58 Å. Mn2+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Mn–Br bond lengths are 2.73 Å. Br1- is bonded to five K1+ and one Mn2+ atom to form a mixture of distorted corner, edge, and face-sharing BrK5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–64°.

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Materials Data on KAuBr4 by Materials Project

KAuBr4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of K–Br bond distances ranging from 3.42–3.95 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four Br1- atoms. All Au–Br bond lengths are 2.48 Å. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four Br1- atoms. All Au–Br bond lengths are 2.48 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent K1+ and one Au3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Au3+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Au3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Au3+ atom.

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Materials Data on Rb3Os2Br9 by Materials Project

Rb3Os2Br9 crystallizes in the hexagonal P6_3/mmc 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 distorted RbBr12 cuboctahedra that share corners with nine RbBr12 cuboctahedra, corners with three equivalent OsBr6 octahedra, faces with seven RbBr12 cuboctahedra, and faces with four equivalent OsBr6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Rb–Br bond distances ranging from 3.61–4.14 Å. 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 equivalent RbBr12 cuboctahedra, and faces with six equivalent OsBr6 octahedra. There are six shorter (3.70 Å) and six longer (3.82 Å) Rb–Br bond lengths. Os3+ is bonded to six Br1- atoms to form OsBr6 octahedra that share corners with three equivalent RbBr12 cuboctahedra, faces with seven RbBr12 cuboctahedra, and a faceface with one OsBr6 octahedra. There are three shorter (2.53 Å) and three longer (2.55 Å) Os–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Rb1+ and two equivalent Os3+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one Os3+ atom.

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Materials Data on La3GaBr3 by Materials Project

La3Br3Ga crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded to two equivalent Ga and four equivalent Br atoms to form a mixture of corner and edge-sharing LaGa2Br4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both La–Ga bond lengths are 3.07 Å. All La–Br bond lengths are 3.07 Å. Ga is bonded to six equivalent La atoms to form corner-sharing GaLa6 octahedra. The corner-sharing octahedral tilt angles are 0°. Br is bonded in a square co-planar geometry to four equivalent La atoms.

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Materials Data on La5Bi3Br by Materials Project

La5Bi3Br crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to five equivalent Bi and two equivalent Br atoms. There are a spread of La–Bi bond distances ranging from 3.36–3.61 Å. Both La–Br bond lengths are 3.18 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Bi atoms. All La–Bi bond lengths are 3.51 Å. Bi is bonded in a 9-coordinate geometry to nine La atoms. Br is bonded to six equivalent La atoms to form face-sharing BrLa6 octahedra.

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Materials Data on Tb3SiBr3 by Materials Project

Tb3SiBr3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Tb is bonded to two equivalent Si and four equivalent Br atoms to form a mixture of edge and corner-sharing TbSi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. Both Tb–Si bond lengths are 2.77 Å. There are two shorter (2.98 Å) and two longer (3.07 Å) Tb–Br bond lengths. Si is bonded to six equivalent Tb atoms to form edge-sharing SiTb6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Tb atoms.

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Materials Data on KAl2Br7 by Materials Project

KAl2Br7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of K–Br bond distances ranging from 3.43–3.83 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Br1- atoms to form corner-sharing AlBr4 tetrahedra. There are a spread of Al–Br bond distances ranging from 2.30–2.47 Å. In the second Al3+ site, Al3+ is bonded to four Br1- atoms to form corner-sharing AlBr4 tetrahedra. There are a spread of Al–Br bond distances ranging from 2.30–2.45 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one K1+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one K1+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to two Al3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Al3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one K1+ and one Al3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one K1+ and one Al3+ atom. In the seventh Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Al3+ atom.

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Materials Data on K2(NbBr3)3 by Materials Project

K2(NbBr3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of K–Br bond distances ranging from 3.25–3.93 Å. There are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form distorted corner-sharing NbBr5 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.61–2.89 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form corner-sharing NbBr5 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.62–2.84 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a trigonal planar geometry to two equivalent K1+ and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded to three equivalent K1+ and one Nb+2.33+ atom to form a mixture of edge and corner-sharing BrK3Nb tetrahedra. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.33+ atoms.

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