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Materials Data on CsNb4Br11 by Materials Project

CsNb4Br11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.80–4.10 Å. There are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six Br1- atoms to form a mixture of distorted edge and face-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.58–2.82 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six Br1- atoms to form edge-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.64–2.78 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Cs1+ and two equivalent Nb+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nb+2.50+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.50+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Nb+2.50+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Nb+2.50+ atoms.

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Materials Data on Ce3GaBr3 by Materials Project

Ce3GaBr3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to two equivalent Ga and four equivalent Br atoms to form a mixture of edge and corner-sharing CeGa2Br4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Ga bond lengths are 3.02 Å. All Ce–Br bond lengths are 3.02 Å. Ga is bonded to six equivalent Ce atoms to form corner-sharing GaCe6 octahedra. The corner-sharing octahedral tilt angles are 0°. Br is bonded in a square co-planar geometry to four equivalent Ce atoms.

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Materials Data on CsEr(NbBr3)6 by Materials Project

CsErNb6Br18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.07 Å) and six longer (4.18 Å) Cs–Br bond lengths. Er3+ is bonded to six equivalent Br1- atoms to form ErBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Er–Br bond lengths are 2.83 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one ErBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Br bond distances ranging from 2.60–3.01 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Er3+, and one Nb+2.33+ atom.

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Materials Data on ZrHg3(SeBr3)2 by Materials Project

ZrHg3(SeBr3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to six Br1- atoms to form ZrBr6 octahedra that share corners with four equivalent HgSe2Br4 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Zr–Br bond distances ranging from 2.64–2.67 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four Br1- atoms. Both Hg–Se bond lengths are 2.56 Å. There are a spread of Hg–Br bond distances ranging from 3.28–3.58 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Br1- atoms to form HgSe2Br4 octahedra that share corners with four equivalent ZrBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. Both Hg–Se bond lengths are 2.59 Å. There are two shorter (3.18 Å) and two longer (3.24 Å) Hg–Br bond lengths. Se2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms.

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Materials Data on K3Mo2Br9 by Materials Project

K3Mo2Br9 crystallizes in the hexagonal P6_3/m 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 3.47 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are three shorter (3.41 Å) and six longer (3.74 Å) K–Br bond lengths. Mo3+ is bonded to six Br1- atoms to form face-sharing MoBr6 octahedra. There are three shorter (2.59 Å) and three longer (2.62 Å) Mo–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three K1+ and one Mo3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Mo3+ atoms.

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Materials Data on Ce6B2(CBr)3 by Materials Project

Ce6B2(CBr)3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Ce+3.17+ sites. In the first Ce+3.17+ site, Ce+3.17+ is bonded to three C+3.33- and three Br1- atoms to form a mixture of distorted corner and edge-sharing CeC3Br3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.35 Å) and two longer (2.54 Å) Ce–C bond lengths. There are two shorter (3.16 Å) and one longer (3.17 Å) Ce–Br bond lengths. In the second Ce+3.17+ site, Ce+3.17+ is bonded in a 9-coordinate geometry to four equivalent B3-, two equivalent C+3.33-, and three Br1- atoms. There are two shorter (2.69 Å) and two longer (2.82 Å) Ce–B bond lengths. Both Ce–C bond lengths are 2.55 Å. There are two shorter (3.24 Å) and one longer (3.30 Å) Ce–Br bond lengths. In the third Ce+3.17+ site, Ce+3.17+ is bonded in a 7-coordinate geometry to two equivalent B3-, three C+3.33-, and two equivalent Br1- atoms. Both Ce–B bond lengths are 2.86 Å. There are two shorter (2.57 Å) and one longer (2.59 Å) Ce–C bond lengths. Both Ce–Br bond lengths are 3.16 Å. B3- is bonded in a distorted single-bond geometry to six Ce+3.17+ and one C+3.33- atom. The B–C bond length is 1.53 Å. There are two inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to five Ce+3.17+ and one B3- atom to form distorted edge-sharing CCe5B octahedra. In the second C+3.33- site, C+3.33- is bonded to six Ce+3.17+ atoms to form edge-sharing CCe6 octahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ce+3.17+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.17+ atoms.

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Materials Data on SnHg7(P2Br3)2 by Materials Project

Hg7Sn(P2Br3)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two P3- and three Br1- atoms to form distorted HgP2Br3 square pyramids that share corners with three equivalent HgP2Br4 octahedra, corners with two equivalent HgP2Br3 square pyramids, a cornercorner with one PHg3P tetrahedra, an edgeedge with one HgP2Br4 octahedra, and edges with two equivalent HgP2Br3 square pyramids. The corner-sharing octahedra tilt angles range from 44–58°. There are one shorter (2.48 Å) and one longer (2.51 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.01–3.45 Å. In the second Hg2+ site, Hg2+ is bonded to two P3- and four Br1- atoms to form distorted HgP2Br4 octahedra that share corners with two equivalent HgP2Br4 octahedra, corners with three equivalent HgP2Br3 square pyramids, a cornercorner with one PHg3P tetrahedra, edges with four equivalent HgP2Br4 octahedra, and an edgeedge with one HgP2Br3 square pyramid. The corner-sharing octahedral tilt angles are 30°. There are one shorter (2.47 Å) and one longer (2.48 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.14–3.48 Å. In the third Hg2+ site, Hg2+ is bonded in a linear geometry to two P3- atoms. Both Hg–P bond lengths are 2.42 Å. Sn4+ is bonded in a distorted T-shaped geometry to three equivalent Br1- atoms. All Sn–Br bond lengths are 2.76 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to four Hg2+ atoms to form corner-sharing PHg4 trigonal pyramids. In the second P3- site, P3- is bonded to four Hg2+ atoms to form PHg4 tetrahedra that share corners with three equivalent PHg3P tetrahedra and a cornercorner with one PHg4 trigonal pyramid. In the third P3- site, P3- is bonded to three equivalent Hg2+ and one P3- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Br4 octahedra and corners with three equivalent PHg4 trigonal pyramids. The corner-sharing octahedral tilt angles are 69°. The P–P bond length is 2.21 Å. In the fourth P3- site, P3- is bonded to three equivalent Hg2+ and one P3- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Br3 square pyramids and corners with three equivalent PHg4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ and one Sn4+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Hg2+ atoms.

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Materials Data on Ca3SiBr2 by Materials Project

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Materials Data on Rb2ZnBr4 by Materials Project

Rb2ZnBr4 crystallizes in the orthorhombic Pnma 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 3.52–4.12 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.52–4.02 Å. Zn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Zn–Br bond distances ranging from 2.42–2.44 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Rb1+ and one Zn2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to four Rb1+ and one Zn2+ atom.

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Materials Data on Ca3SiBr2 by Materials Project

Ca3SiBr2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Br1- atoms to form distorted CaBr6 pentagonal pyramids that share corners with nine CaSi3Br3 octahedra, edges with three equivalent CaSi3Br3 octahedra, edges with six equivalent CaBr6 pentagonal pyramids, and a faceface with one CaSi3Br3 octahedra. The corner-sharing octahedra tilt angles range from 3–44°. There are three shorter (3.11 Å) and three longer (3.13 Å) Ca–Br bond lengths. 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 three equivalent CaSi3Br3 octahedra, corners with six equivalent CaBr6 pentagonal pyramids, edges with nine CaSi3Br3 octahedra, and a faceface with one CaBr6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 0°. All Ca–Si bond lengths are 2.91 Å. All Ca–Br bond lengths are 3.31 Å. In the third Ca2+ site, Ca2+ is bonded to three equivalent Si4- and three equivalent Br1- atoms to form CaSi3Br3 octahedra that share corners with three equivalent CaSi3Br3 octahedra, corners with three equivalent CaBr6 pentagonal pyramids, edges with nine CaSi3Br3 octahedra, and edges with three equivalent CaBr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. All Ca–Si bond lengths are 2.91 Å. All Ca–Br bond lengths are 3.25 Å. Si4- is bonded to six Ca2+ atoms to form SiCa6 octahedra that share corners with three equivalent BrCa6 octahedra, corners with three equivalent BrCa6 pentagonal pyramids, edges with three equivalent BrCa6 octahedra, edges with six equivalent SiCa6 octahedra, and edges with three equivalent BrCa6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 8°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Ca2+ atoms to form distorted BrCa6 pentagonal pyramids that share corners with three equivalent SiCa6 octahedra, corners with six equivalent BrCa6 octahedra, edges with three equivalent SiCa6 octahedra, edges with six equivalent BrCa6 pentagonal pyramids, and a faceface with one BrCa6 octahedra. The corner-sharing octahedra tilt angles range from 9–45°. In the second Br1- site, Br1- is bonded to six Ca2+ atoms to form BrCa6 octahedra that share corners with three equivalent SiCa6 octahedra, corners with six equivalent BrCa6 pentagonal pyramids, edges with three equivalent SiCa6 octahedra, edges with six equivalent BrCa6 octahedra, and a faceface with one BrCa6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 8°.

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Materials Data on SeBr by Materials Project

SeBr crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of four selenium bromide (se2br2) molecules. Se is bonded in a distorted water-like geometry to one Se and one Br atom. The Se–Se bond length is 2.27 Å. The Se–Br bond length is 2.42 Å. Br is bonded in a single-bond geometry to one Se atom.

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Materials Data on K2CuBr3 by Materials Project

K2CuBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven Br1- atoms to form distorted KBr7 pentagonal bipyramids that share corners with four equivalent KBr7 pentagonal bipyramids, corners with three equivalent CuBr4 tetrahedra, edges with eight KBr7 pentagonal bipyramids, edges with three equivalent CuBr4 tetrahedra, and faces with two equivalent KBr7 pentagonal bipyramids. There are a spread of K–Br bond distances ranging from 3.35–3.46 Å. In the second K1+ site, K1+ is bonded to seven Br1- atoms to form distorted KBr7 pentagonal bipyramids that share corners with six KBr7 pentagonal bipyramids, a cornercorner with one CuBr4 tetrahedra, edges with ten KBr7 pentagonal bipyramids, and edges with four equivalent CuBr4 tetrahedra. There are a spread of K–Br bond distances ranging from 3.30–3.48 Å. Cu1+ is bonded to four Br1- atoms to form CuBr4 tetrahedra that share corners with four KBr7 pentagonal bipyramids, corners with two equivalent CuBr4 tetrahedra, and edges with seven KBr7 pentagonal bipyramids. There are a spread of Cu–Br bond distances ranging from 2.46–2.55 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Cu1+ atoms. In the second Br1- site, Br1- is bonded to five K1+ and one Cu1+ atom to form distorted edge-sharing BrK5Cu octahedra. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to five K1+ and one Cu1+ atom.

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Materials Data on Cs2NaYBr6 by Materials Project

Cs2NaYBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-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, faces with four equivalent NaBr6 octahedra, and faces with four equivalent YBr6 octahedra. All Cs–Br bond lengths are 4.07 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent YBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.95 Å. Y3+ is bonded to six equivalent Br1- atoms to form YBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Br bond lengths are 2.80 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Y3+ atom.

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Materials Data on Cs3Sb2Br9 by Materials Project

Cs3Sb2Br9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six CsBr12 cuboctahedra, and faces with five equivalent SbBr6 octahedra. There are three shorter (3.97 Å) and nine longer (4.07 Å) Cs–Br bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with six equivalent SbBr6 octahedra. There are six shorter (4.07 Å) and six longer (4.13 Å) Cs–Br bond lengths. Sb3+ is bonded to six Br1- atoms to form SbBr6 octahedra that share corners with three equivalent SbBr6 octahedra and faces with eight CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.69 Å) and three longer (2.99 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 Cs1+ and one Sb3+ atom. In the second Br1- site, Br1- is bonded to four Cs1+ and two equivalent Sb3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on RbRe3Br10 by Materials Project

RbRe3Br10 crystallizes in the monoclinic C2/m 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 3.43–3.90 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Br1- atoms to form a mixture of distorted edge and corner-sharing ReBr5 square pyramids. There are a spread of Re–Br bond distances ranging from 2.45–2.93 Å. In the second Re3+ site, Re3+ is bonded to five Br1- atoms to form corner-sharing ReBr5 square pyramids. There are a spread of Re–Br bond distances ranging from 2.50–2.76 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Re3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Re3+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Re3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Re3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Re3+ atoms. In the sixth Br1- site, Br1- is bonded in a 12-coordinate geometry to two equivalent Re3+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Re3+ atom.

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Materials Data on Cu3As2H16C16Br3(NO)2 by Materials Project

(CH)3Cu3C13As2H13Br3(NO)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of six methane molecules and one Cu3C13As2H13Br3(NO)2 ribbon oriented in the (1, 0, 0) direction. In the Cu3C13As2H13Br3(NO)2 ribbon, there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to one N3- and two Br1- atoms. The Cu–N bond length is 1.87 Å. There are one shorter (2.41 Å) and one longer (2.45 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded to one As3- and three Br1- atoms to form distorted CuAsBr3 tetrahedra that share corners with two equivalent CuAsBr2N tetrahedra and an edgeedge with one CuAsBr3 tetrahedra. The Cu–As bond length is 2.37 Å. There are a spread of Cu–Br bond distances ranging from 2.49–2.56 Å. In the third Cu1+ site, Cu1+ is bonded to one As3-, one N3-, and two Br1- atoms to form distorted corner-sharing CuAsBr2N tetrahedra. The Cu–As bond length is 2.40 Å. The Cu–N bond length is 1.90 Å. There are one shorter (2.44 Å) and one longer (2.66 Å) Cu–Br bond lengths. There are thirteen inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to two C and one H1+ atom. There is one shorter (1.39 Å) and one longer (1.41 Å) C–C bond length. The C–H bond length is 1.09 Å. In the second C site, C is bonded in a distorted trigonal non-coplanar geometry to one As3- and three H1+ atoms. The C–As bond length is 1.95 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C site, C is bonded in a distorted single-bond geometry to one C and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the fourth C site, C is bonded in a distorted trigonal non-coplanar geometry to one As3- and three H1+ atoms. The C–As bond length is 1.95 Å. All C–H bond lengths are 1.10 Å. In the fifth C site, C is bonded in a distorted trigonal planar geometry to two C and one H1+ atom. There is one shorter (1.39 Å) and one longer (1.41 Å) C–C bond length. The C–H bond length is 1.09 Å. In the sixth C site, C is bonded in a distorted single-bond geometry to two C and one H1+ atom. There is one shorter (1.39 Å) and one longer (1.40 Å) C–C bond length. The C–H bond length is 1.09 Å. In the seventh C site, C is bonded in a distorted linear geometry to one C and one N3- atom. The C–C bond length is 1.42 Å. The C–N bond length is 1.17 Å. In the eighth C site, C is bonded in a distorted single-bond geometry to two C and one H1+ atom. The C–H bond length is 1.09 Å. In the ninth C site, C is bonded in a distorted single-bond geometry to one C and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the tenth C site, C is bonded in a distorted single-bond geometry to two C and one H1+ atom. The C–H bond length is 1.09 Å. In the eleventh C site, C is bonded in a distorted linear geometry to one C and one N3- atom. The C–C bond length is 1.42 Å. The C–N bond length is 1.16 Å. In the twelfth C site, C is bonded in a trigonal planar geometry to three C atoms. In the thirteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to one Cu1+, one C, and two O2- atoms. There is one shorter (1.83 Å) and one longer (1.84 Å) As–O bond length. In the second As3- site, As3- is bonded in a 4-coordinate geometry to one Cu1+, one C, and two O2- atoms. There is one shorter (1.82 Å) and one longer (1.83 Å) As–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C atom. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Cu1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Cu1+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Cu1+ atoms.

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DOE OSTI2020

Materials Data on CsLi2Br3 by Materials Project

CsLi2Br3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.69–3.79 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing LiBr5 trigonal bipyramids. There are a spread of Li–Br bond distances ranging from 2.60–2.90 Å. In the second Li1+ site, Li1+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing LiBr5 trigonal bipyramids. There are a spread of Li–Br bond distances ranging from 2.59–2.90 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and four Li1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and four Li1+ atoms. In the third Br1- site, Br1- is bonded to four equivalent Cs1+ and two Li1+ atoms to form a mixture of distorted corner and edge-sharing BrCs4Li2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsHg2Br5 by Materials Project

CsHg2Br5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.84–4.13 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.47–3.38 Å. In the second Hg2+ site, Hg2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing HgBr5 trigonal bipyramids. There are a spread of Hg–Br bond distances ranging from 2.54–3.29 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cs1+ and three Hg2+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Hg2+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Hg2+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Hg2+ atom. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to one Cs1+ and four Hg2+ atoms.

36 MATERIALS SCIENCE↗