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DOE OSTI2020

Materials Data on RbTiBr3 by Materials Project

RbTiBr3 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 TiBr6 octahedra, faces with eight equivalent RbBr12 cuboctahedra, and faces with six equivalent TiBr6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are six shorter (3.74 Å) and six longer (3.92 Å) Rb–Br bond lengths. Ti2+ is bonded to six equivalent Br1- atoms to form TiBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent TiBr6 octahedra. All Ti–Br bond lengths are 2.68 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Ti2+ atoms.

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Materials Data on K2SnBr6 by Materials Project

K2SnBr6 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, and faces with four equivalent SnBr6 octahedra. All K–Br bond lengths are 3.82 Å. Sn4+ is bonded to six equivalent Br1- atoms to form SnBr6 octahedra that share faces with eight equivalent KBr12 cuboctahedra. All Sn–Br bond lengths are 2.65 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Sn4+ atom.

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Materials Data on Rb2SnBr6 by Materials Project

Rb2SnBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent 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 SnBr6 octahedra. All Rb–Br bond lengths are 3.89 Å. Sn4+ is bonded to six equivalent Br1- atoms to form SnBr6 octahedra that share faces with eight equivalent RbBr12 cuboctahedra. All Sn–Br bond lengths are 2.65 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Sn4+ atom.

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Materials Data on CsPbBr3 by Materials Project

CsPbBr3 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 PbBr6 octahedra. All Cs–Br bond lengths are 4.25 Å. Pb2+ is bonded to six equivalent Br1- atoms to form PbBr6 octahedra that share corners with six equivalent PbBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–Br bond lengths are 3.01 Å. Br1- is bonded to four equivalent Cs1+ and two equivalent Pb2+ atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on CrHg6As4Br7 by Materials Project

CrHg6As4Br7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cr6+ is bonded to six equivalent Br1- atoms to form CrBr6 octahedra that share edges with twelve equivalent HgAs2Br5 pentagonal bipyramids. All Cr–Br bond lengths are 2.53 Å. Hg2+ is bonded to two As+2.75- 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 CrBr6 octahedra, edges with two equivalent HgAs2Br5 pentagonal bipyramids, and faces with two equivalent HgAs2Br5 pentagonal bipyramids. There are one shorter (2.59 Å) and one longer (2.60 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.28–3.55 Å. There are two inequivalent As+2.75- sites. In the first As+2.75- site, As+2.75- is bonded to three equivalent Hg2+ and one As+2.75- 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 2.49 Å. In the second As+2.75- site, As+2.75- is bonded to three equivalent Hg2+ and one As+2.75- 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 Cr6+ 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 Rb2UBr6 by Materials Project

Rb2UBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent 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 UBr6 octahedra. All Rb–Br bond lengths are 3.96 Å. U4+ is bonded to six equivalent Br1- atoms to form UBr6 octahedra that share faces with eight equivalent RbBr12 cuboctahedra. All U–Br bond lengths are 2.78 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one U4+ atom.

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Materials Data on RbCu2Br3 by Materials Project

RbCu2Br3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.52–3.79 Å. Cu1+ is bonded to four Br1- atoms to form a mixture of corner and edge-sharing CuBr4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.59 Å) Cu–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four equivalent Cu1+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Cu1+ atoms.

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Materials Data on CsPbBr3 by Materials Project

CsPbBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.76–4.01 Å. Pb2+ is bonded to six Br1- atoms to form edge-sharing PbBr6 octahedra. There are a spread of Pb–Br bond distances ranging from 2.89–3.30 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent Cs1+ and three equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing BrCs2Pb3 trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one Pb2+ atom. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Pb2+ atoms.

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Materials Data on RbSn2Br5 by Materials Project

RbSn2Br5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are eight shorter (3.68 Å) and two longer (3.82 Å) Rb–Br bond lengths. Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are two shorter (2.78 Å) and two longer (3.14 Å) Sn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent Rb1+ and four equivalent Sn2+ atoms to form distorted corner-sharing BrRb2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Sn2+ atom.

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Materials Data on CdHg6(As2Br3)2 by Materials Project

Hg6Cd(As2Br3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hg2+ is bonded to two As2- and four equivalent Br1- atoms to form distorted HgAs2Br4 octahedra that share corners with eight equivalent HgAs2Br4 octahedra, corners with two AsHg3As tetrahedra, edges with two equivalent CdBr6 octahedra, and edges with four equivalent HgAs2Br4 octahedra. The corner-sharing octahedra tilt angles range from 14–88°. There are one shorter (2.60 Å) and one longer (2.61 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.11–3.36 Å. Cd2+ is bonded to six equivalent Br1- atoms to form CdBr6 octahedra that share edges with twelve equivalent HgAs2Br4 octahedra. All Cd–Br bond lengths are 2.84 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded to three equivalent Hg2+ and one As2- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br4 octahedra, corners with six equivalent BrCdHg4 square pyramids, corners with three equivalent AsHg3As tetrahedra, and edges with three equivalent BrCdHg4 square pyramids. The corner-sharing octahedral tilt angles are 70°. The As–As bond length is 2.46 Å. In the second As2- site, As2- is bonded to three equivalent Hg2+ and one As2- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br4 octahedra, corners with six equivalent BrCdHg4 square pyramids, corners with three equivalent AsHg3As tetrahedra, and edges with three equivalent BrCdHg4 square pyramids. The corner-sharing octahedral tilt angles are 73°. Br1- is bonded to four equivalent Hg2+ and one Cd2+ atom to form distorted BrCdHg4 square pyramids that share corners with nine equivalent BrCdHg4 square pyramids, corners with four AsHg3As tetrahedra, edges with four equivalent BrCdHg4 square pyramids, and edges with two AsHg3As tetrahedra.

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Materials Data on Rb2Pd(IBr2)2 by Materials Project

Rb2Pd(IBr2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. All Rb–Br bond lengths are 3.80 Å. Pd4+ is bonded in an octahedral geometry to two equivalent I1- and four equivalent Br1- atoms. Both Pd–I bond lengths are 3.06 Å. All Pd–Br bond lengths are 2.48 Å. I1- is bonded in a 1-coordinate geometry to one Pd4+ atom. Br1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Pd4+ atom.

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Materials Data on Ca3SiBr2 by Materials Project

Ca3SiBr2 is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent Br1- atoms to form distorted CaBr6 pentagonal pyramids that share corners with twelve equivalent CaSi3Br3 octahedra, edges with six equivalent CaBr6 pentagonal pyramids, and faces with two equivalent CaSi3Br3 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ca–Br bond lengths are 3.15 Å. In the second Ca2+ site, Ca2+ is bonded to three equivalent Si4- and three equivalent Br1- atoms to form CaSi3Br3 octahedra that share corners with six equivalent CaSi3Br3 octahedra, corners with six equivalent CaBr6 pentagonal pyramids, edges with six equivalent CaSi3Br3 octahedra, a faceface with one CaSi3Br3 octahedra, and a faceface with one CaBr6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 47°. All Ca–Si bond lengths are 2.95 Å. All Ca–Br bond lengths are 3.23 Å. Si4- is bonded to six equivalent Ca2+ atoms to form distorted SiCa6 pentagonal pyramids that share corners with six equivalent BrCa6 pentagonal pyramids, edges with six equivalent SiCa6 pentagonal pyramids, and edges with six equivalent BrCa6 pentagonal pyramids. Br1- is bonded to six Ca2+ atoms to form distorted BrCa6 pentagonal pyramids that share corners with three equivalent SiCa6 pentagonal pyramids, corners with six equivalent BrCa6 pentagonal pyramids, edges with three equivalent SiCa6 pentagonal pyramids, edges with six equivalent BrCa6 pentagonal pyramids, and a faceface with one BrCa6 pentagonal pyramid.

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Materials Data on CsYbBr3 by Materials Project

CsYbBr3 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 YbBr6 octahedra. All Cs–Br bond lengths are 4.06 Å. Yb2+ is bonded to six equivalent Br1- atoms to form YbBr6 octahedra that share corners with six equivalent YbBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–Br bond lengths are 2.87 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Yb2+ atoms.

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Materials Data on Ca3SiBr2 by Materials Project

Ca3SiBr2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to two equivalent Si4- and four equivalent Br1- atoms to form a mixture of edge and corner-sharing CaSi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. Both Ca–Si bond lengths are 2.88 Å. There are two shorter (3.01 Å) and two longer (3.37 Å) Ca–Br bond lengths. In the second Ca2+ site, Ca2+ is bonded to two equivalent Si4- and four equivalent Br1- atoms to form a mixture of edge and corner-sharing CaSi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Ca–Si bond lengths are 2.96 Å. All Ca–Br bond lengths are 3.28 Å. Si4- is bonded to six Ca2+ atoms to form SiCa6 octahedra that share corners with two equivalent SiCa6 octahedra, corners with four equivalent BrCa6 octahedra, edges with two equivalent SiCa6 octahedra, and edges with ten equivalent BrCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. Br1- is bonded to six Ca2+ atoms to form BrCa6 octahedra that share corners with two equivalent SiCa6 octahedra, corners with four equivalent BrCa6 octahedra, edges with five equivalent SiCa6 octahedra, and edges with seven equivalent BrCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°.

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Materials Data on InBr2 by Materials Project

InBr2 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.55 Å) and two longer (2.56 Å) In–Br bond lengths. In the second In2+ site, In2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of In–Br bond distances ranging from 3.48–3.57 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to three In2+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to three In2+ atoms.

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Materials Data on TlSn2Br5 by Materials Project

TlSn2Br5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a distorted q6 geometry to ten Br1- atoms. There are eight shorter (3.61 Å) and two longer (3.72 Å) Tl–Br bond lengths. Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are two shorter (2.79 Å) and two longer (3.12 Å) Sn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded to two equivalent Tl1+ and four equivalent Sn2+ atoms to form distorted corner-sharing BrTl2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 0–33°.

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Materials Data on K2PtC4(BrN2)2 by Materials Project

K2Pt(CN)4Br2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six N3- and two equivalent Br1- atoms. There are a spread of K–N bond distances ranging from 2.91–3.39 Å. There are one shorter (3.57 Å) and one longer (3.58 Å) K–Br bond lengths. Pt2- is bonded in an octahedral geometry to four C+3.50+ and two equivalent Br1- atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Pt–C bond lengths. Both Pt–Br bond lengths are 2.53 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C+3.50+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C+3.50+ atom. Br1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Pt2- atom.

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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 2.98–3.03 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 56–72°. All Ca–Si bond lengths are 2.93 Å. The Ca–Br bond length is 3.47 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 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 59–76°. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ca2+ atoms.

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