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DOE OSTI2020

Materials Data on Ca3SiBr2 by Materials Project

Ca3SiBr2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ca3SiBr2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Br1- atoms to form CaBr6 octahedra that share corners with three equivalent CaSi3Br tetrahedra and edges with six equivalent CaBr6 octahedra. There are a spread of Ca–Br bond distances ranging from 2.98–3.04 Å. In the second Ca2+ site, Ca2+ is bonded to three equivalent Si4- and one Br1- atom to form CaSi3Br tetrahedra that share corners with three equivalent CaBr6 octahedra and corners with six equivalent CaSi3Br tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are two shorter (2.91 Å) and one longer (2.92 Å) Ca–Si bond lengths. The Ca–Br bond length is 3.46 Å. In the third Ca2+ site, Ca2+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. There are two shorter (2.91 Å) and one longer (2.92 Å) Ca–Si bond lengths. Si4- is bonded to six Ca2+ atoms to form distorted SiCa6 octahedra that share corners with three equivalent BrCa4 tetrahedra and edges with six equivalent SiCa6 octahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded to four Ca2+ atoms to form distorted BrCa4 tetrahedra that share corners with three equivalent SiCa6 octahedra and corners with six equivalent BrCa4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–67°.

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Materials Data on LiEu2CBr3N2 by Materials Project

LiEu2CN2Br3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Br1- atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Li–Br bond lengths are 2.79 Å. Eu2+ is bonded in a 6-coordinate geometry to three equivalent N3- and six equivalent Br1- atoms. All Eu–N bond lengths are 2.56 Å. There are three shorter (3.24 Å) and three longer (3.61 Å) Eu–Br bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded to three equivalent Eu2+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NEu3C tetrahedra. Br1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and four equivalent Eu2+ atoms.

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Materials Data on Cs3Y2Br9 by Materials Project

Cs3Y2Br9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with four equivalent YBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with four equivalent YBr6 octahedra. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Cs–Br bond distances ranging from 3.96–4.16 Å. Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and a faceface with one YBr6 octahedra. There are three shorter (2.73 Å) and three longer (2.92 Å) Y–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Y3+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Y3+ atom.

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Materials Data on La2B3Br by Materials Project

La2B3Br crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded in a 7-coordinate geometry to four B1- and three Br1- atoms. There are two shorter (2.70 Å) and two longer (2.71 Å) La–B bond lengths. There are two shorter (3.30 Å) and one longer (3.32 Å) La–Br bond lengths. In the second La2+ site, La2+ is bonded in a 9-coordinate geometry to six B1- and three equivalent Br1- atoms. All La–B bond lengths are 2.74 Å. All La–Br bond lengths are 3.26 Å. There are four inequivalent B1- sites. In the first B1- site, B1- is bonded to four equivalent La2+ and three B1- atoms to form a mixture of distorted face and edge-sharing BLa4B3 pentagonal bipyramids. There is two shorter (1.66 Å) and one longer (1.68 Å) B–B bond length. In the second B1- site, B1- is bonded in a 3-coordinate geometry to two equivalent La2+ and three B1- atoms. Both B–B bond lengths are 1.89 Å. In the third B1- site, B1- is bonded to four equivalent La2+ and three B1- atoms to form a mixture of distorted face and edge-sharing BLa4B3 pentagonal bipyramids. There is two shorter (1.66 Å) and one longer (1.68 Å) B–B bond length. In the fourth B1- site, B1- is bonded in a 3-coordinate geometry to two equivalent La2+ and three B1- atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six La2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six equivalent La2+ atoms.

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Materials Data on CdHgAsBr by Materials Project

HgCdAsBr crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to two equivalent As3- and two equivalent Br1- atoms. Both Hg–As bond lengths are 2.55 Å. Both Hg–Br bond lengths are 3.62 Å. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths are 2.56 Å. Cd2+ is bonded to two equivalent As3- and two Br1- atoms to form a mixture of edge and corner-sharing CdAs2Br2 trigonal pyramids. Both Cd–As bond lengths are 2.65 Å. There are one shorter (2.75 Å) and one longer (2.84 Å) Cd–Br bond lengths. As3- is bonded to two Hg2+ and two equivalent Cd2+ atoms to form corner-sharing AsCd2Hg2 trigonal pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Hg2+ and two equivalent Cd2+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.

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Materials Data on TiHg6As4Br7 by Materials Project

TiHg6As4Br7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent Br1- atoms to form TiBr6 octahedra that share edges with twelve equivalent HgAs2Br5 pentagonal bipyramids. All Ti–Br bond lengths are 2.56 Å. Hg2+ is bonded to two As+2.25- and five Br1- atoms to form distorted HgAs2Br5 pentagonal bipyramids that share corners with eleven equivalent HgAs2Br5 pentagonal bipyramids, corners with two AsHg3As tetrahedra, edges with two equivalent TiBr6 octahedra, edges with two equivalent HgAs2Br5 pentagonal bipyramids, and faces with two equivalent HgAs2Br5 pentagonal bipyramids. There are one shorter (2.61 Å) and one longer (2.62 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.33–3.55 Å. There are two inequivalent As+2.25- sites. In the first As+2.25- site, As+2.25- is bonded to three equivalent Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br5 pentagonal bipyramids and corners with three equivalent AsHg3As tetrahedra. The As–As bond length is 2.53 Å. In the second As+2.25- site, As+2.25- is bonded to three equivalent Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br5 pentagonal bipyramids and corners with three equivalent AsHg3As tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ti4+ and four equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to six equivalent Hg2+ atoms.

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Materials Data on Sr2LiCBr3N2 by Materials Project

LiSr2CN2Br3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Br1- atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Li–Br bond lengths are 2.81 Å. Sr2+ is bonded in a 6-coordinate geometry to three equivalent N3- and six equivalent Br1- atoms. All Sr–N bond lengths are 2.59 Å. There are three shorter (3.27 Å) and three longer (3.67 Å) Sr–Br bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. N3- is bonded to three equivalent Sr2+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NSr3C tetrahedra. Br1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and four equivalent Sr2+ atoms.

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Materials Data on La4C2Br5 by Materials Project

La4C2Br5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two La4C2Br5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to four equivalent C+3.50- and four Br1- atoms to form distorted LaC4Br4 hexagonal bipyramids that share corners with two equivalent LaC4Br4 hexagonal bipyramids, edges with three equivalent LaC4Br4 hexagonal bipyramids, edges with four equivalent LaCBr4 square pyramids, and faces with three equivalent LaC4Br4 hexagonal bipyramids. All La–C bond lengths are 2.74 Å. There are two shorter (3.12 Å) and two longer (3.20 Å) La–Br bond lengths. In the second La3+ site, La3+ is bonded to one C+3.50- and four equivalent Br1- atoms to form distorted LaCBr4 square pyramids that share edges with four equivalent LaC4Br4 hexagonal bipyramids and edges with two equivalent LaCBr4 square pyramids. The La–C bond length is 2.31 Å. All La–Br bond lengths are 3.06 Å. C+3.50- is bonded in a 6-coordinate geometry to five La3+ and one C+3.50- atom. The C–C bond length is 1.42 Å. There are two 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 square co-planar geometry to four equivalent La3+ atoms.

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Materials Data on RbVBr3 by Materials Project

RbVBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with six equivalent RbBr12 cuboctahedra, corners with six equivalent VBr6 octahedra, faces with eight equivalent RbBr12 cuboctahedra, and faces with six equivalent VBr6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are six shorter (3.78 Å) and six longer (3.97 Å) Rb–Br bond lengths. V2+ is bonded to six equivalent Br1- atoms to form VBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent VBr6 octahedra. All V–Br bond lengths are 2.65 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent V2+ atoms.

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Materials Data on CsGeBr3 by Materials Project

CsGeBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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, and faces with eight equivalent GeBr6 octahedra. All Cs–Br bond lengths are 3.97 Å. Ge2+ is bonded to six equivalent Br1- atoms to form GeBr6 octahedra that share corners with six equivalent GeBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–Br bond lengths are 2.81 Å. Br1- is bonded to four equivalent Cs1+ and two equivalent Ge2+ atoms to form a mixture of distorted edge, face, and corner-sharing BrCs4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on CsCdBr3 by Materials Project

CsCdBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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, and faces with eight equivalent CdBr6 octahedra. All Cs–Br bond lengths are 3.98 Å. Cd2+ is bonded to six equivalent Br1- atoms to form CdBr6 octahedra that share corners with six equivalent CdBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–Br bond lengths are 2.81 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Cd2+ atoms.

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Materials Data on Rb2TeBr6 by Materials Project

Rb2TeBr6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with four equivalent TeBr6 octahedra. There are a spread of Rb–Br bond distances ranging from 3.78–4.11 Å. Te4+ is bonded to six Br1- atoms to form TeBr6 octahedra that share faces with eight equivalent RbBr12 cuboctahedra. All Te–Br bond lengths are 2.74 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Te4+ atom. In the second Br1- site, Br1- is bonded to four equivalent Rb1+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing BrRb4Te square pyramids.

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Materials Data on Ce2Br3N by Materials Project

Ce2NBr3 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Br1- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Ce–N bond lengths. There are a spread of Ce–Br bond distances ranging from 3.01–3.32 Å. In the second Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Br1- atoms. There are one shorter (2.31 Å) and one longer (2.37 Å) Ce–N bond lengths. There are a spread of Ce–Br bond distances ranging from 3.04–3.33 Å. N3- is bonded to four Ce3+ atoms to form edge-sharing NCe4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Ce3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ce3+ atoms.

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Materials Data on CdBiSe2Br by Materials Project

CdBiSe2Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to four Se2- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing CdSe4Br2 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.78 Å) and two longer (2.97 Å) Cd–Se bond lengths. Both Cd–Br bond lengths are 2.82 Å. Bi3+ is bonded in a 5-coordinate geometry to five Se2- and two equivalent Br1- atoms. There are a spread of Bi–Se bond distances ranging from 2.74–3.15 Å. Both Bi–Br bond lengths are 3.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cd2+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three equivalent Bi3+ atoms. Br1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ and two equivalent Bi3+ atoms.

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Materials Data on BaThBr6 by Materials Project

BaThBr6 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two BaThBr6 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.14–3.41 Å. Th4+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Th–Br bond distances ranging from 2.97–3.05 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Th4+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ba2+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Th4+ atoms.

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Materials Data on CsAgBr2 by Materials Project

CsAgBr2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.67–4.07 Å. Ag1+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are one shorter (2.66 Å) and four longer (2.88 Å) Ag–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four equivalent Ag1+ atoms. In the second Br1- site, Br1- is bonded to five equivalent Cs1+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing BrCs5Ag octahedra. The corner-sharing octahedral tilt angles are 19°.

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Materials Data on InBi2Se4Br by Materials Project

InBi2Se4Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. In3+ is bonded to four Se2- and two equivalent Br1- atoms to form edge-sharing InSe4Br2 octahedra. There are a spread of In–Se bond distances ranging from 2.66–2.82 Å. Both In–Br bond lengths are 2.96 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five Se2- atoms to form distorted edge-sharing BiSe5 square pyramids. There are a spread of Bi–Se bond distances ranging from 2.75–3.11 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five Se2- and two equivalent Br1- atoms. There are a spread of Bi–Se bond distances ranging from 2.76–3.18 Å. There are one shorter (3.54 Å) and one longer (3.66 Å) Bi–Br bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one In3+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted edge-sharing SeBi5 square pyramids. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. Br1- is bonded in a 2-coordinate geometry to two equivalent In3+ and two equivalent Bi3+ atoms.

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Materials Data on CuMo3Br7 by Materials Project

Mo3CuBr7 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.62–2.66 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Br1- atoms. All Cu–Br bond lengths are 2.40 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent Mo2+ atoms. In the second Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Cu1+ atom. In the third Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent Mo2+ atoms.

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