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DOE OSTI2020

Materials Data on Pd(SeBr3)2 by Materials Project

Pd(SeBr3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Pd(SeBr3)2 ribbon oriented in the (1, 0, 0) direction. Pd4+ is bonded in a distorted square co-planar geometry to two equivalent Se2- and two equivalent Br atoms. Both Pd–Se bond lengths are 2.44 Å. Both Pd–Br bond lengths are 2.47 Å. Se2- is bonded in a 5-coordinate geometry to one Pd4+ and four Br atoms. There are a spread of Se–Br bond distances ranging from 2.37–3.14 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 1-coordinate geometry to one Pd4+ and two equivalent Se2- atoms. In the second Br site, Br is bonded in a single-bond geometry to one Se2- atom. In the third Br site, Br is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4SiBr6 by Materials Project

Tb4SiBr6 is trigonal omega-derived structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to one Si and five Br atoms to form a mixture of corner and edge-sharing TbSiBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. The Tb–Si bond length is 2.74 Å. There are four shorter (2.91 Å) and one longer (3.02 Å) Tb–Br bond lengths. In the second Tb site, Tb is bonded to two equivalent Si and four Br atoms to form a mixture of corner and edge-sharing TbSi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. Both Tb–Si bond lengths are 2.80 Å. There are two shorter (2.97 Å) and two longer (2.99 Å) Tb–Br bond lengths. Si is bonded to six Tb atoms to form edge-sharing SiTb6 octahedra. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Ga5Br2 by Materials Project

Ce4Ga5Br2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to six Ga and three Br atoms. There are a spread of Ce–Ga bond distances ranging from 3.05–3.40 Å. There are two shorter (3.07 Å) and one longer (3.08 Å) Ce–Br bond lengths. In the second Ce site, Ce is bonded in a 2-coordinate geometry to eight Ga and two equivalent Br atoms. There are a spread of Ce–Ga bond distances ranging from 3.05–3.35 Å. Both Ce–Br bond lengths are 3.11 Å. In the third Ce site, Ce is bonded in a 1-coordinate geometry to ten Ga and one Br atom. There are a spread of Ce–Ga bond distances ranging from 3.14–3.52 Å. The Ce–Br bond length is 3.22 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. There are one shorter (2.48 Å) and two longer (2.50 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. All Ga–Ga bond lengths are 2.51 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a rectangular see-saw-like geometry to four Ce atoms. In the second Br site, Br is bonded to five Ce atoms to form edge-sharing BrCe5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In5Br7 by Materials Project

In5Br7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eleven inequivalent In+1.40+ sites. In the first In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two equivalent Br1- atoms. There are one shorter (3.14 Å) and one longer (3.17 Å) In–Br bond lengths. In the second In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.60–2.65 Å. In the third In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two equivalent Br1- atoms. Both In–Br bond lengths are 3.19 Å. In the fourth In+1.40+ site, In+1.40+ is bonded in a distorted single-bond geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.03–3.46 Å. In the fifth In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two equivalent Br1- atoms. Both In–Br bond lengths are 3.14 Å. In the sixth In+1.40+ site, In+1.40+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of In–Br bond distances ranging from 3.14–3.49 Å. In the seventh In+1.40+ site, In+1.40+ is bonded in a 1-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.04–3.45 Å. In the eighth In+1.40+ site, In+1.40+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 3.14–3.47 Å. In the ninth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.60–2.65 Å. In the tenth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.62–2.64 Å. In the eleventh In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.61–2.65 Å. There are fourteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three In+1.40+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to three In+1.40+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.40+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to two In+1.40+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to two In+1.40+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the tenth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.40+ atoms. In the twelfth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the thirteenth Br1- site, Br1- is bonded to four In+1.40+ atoms to form distorted edge-sharing BrIn4 tetrahedra. In the fourteenth Br1- site, Br1- is bonded to four In+1.40+ atoms to form distorted edge-sharing BrIn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg9Bi2(AsBr3)4 by Materials Project

Hg9Bi2(AsBr3)4 crystallizes in the tetragonal P4_3 space group. The structure is three-dimensional. there are nine inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two As3- and two Br1- atoms. Both Hg–As bond lengths are 2.54 Å. There are one shorter (3.22 Å) and one longer (3.38 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded to two As3- and three Br1- atoms to form distorted HgAs2Br3 square pyramids that share a cornercorner with one BiBr6 octahedra, a cornercorner with one HgAs2Br3 trigonal bipyramid, and an edgeedge with one BiBr6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.25–3.46 Å. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one As3- and three Br1- atoms. The Hg–As bond length is 2.52 Å. There are a spread of Hg–Br bond distances ranging from 2.51–3.36 Å. In the fourth Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to two As3- and two Br1- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. There are one shorter (3.33 Å) and one longer (3.49 Å) Hg–Br bond lengths. In the fifth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two As3- and three Br1- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.28–3.69 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to one As3- and two Br1- atoms. The Hg–As bond length is 2.53 Å. There are one shorter (2.55 Å) and one longer (3.22 Å) Hg–Br bond lengths. In the seventh Hg2+ site, Hg2+ is bonded to two As3- and three Br1- atoms to form HgAs2Br3 trigonal bipyramids that share corners with three BiBr6 octahedra and a cornercorner with one HgAs2Br3 square pyramid. The corner-sharing octahedra tilt angles range from 56–73°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.25–3.39 Å. In the eighth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two As3- and three Br1- atoms. Both Hg–As bond lengths are 2.56 Å. There are a spread of Hg–Br bond distances ranging from 3.37–3.57 Å. In the ninth Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to two As3- and four Br1- atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.16–3.72 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one BiBr6 octahedra, a cornercorner with one HgAs2Br3 square pyramid, and a cornercorner with one HgAs2Br3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Bi–Br bond distances ranging from 2.73–3.32 Å. In the second Bi3+ site, Bi3+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one BiBr6 octahedra, corners with two equivalent HgAs2Br3 trigonal bipyramids, and an edgeedge with one HgAs2Br3 square pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Bi–Br bond distances ranging from 2.82–3.09 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the second As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the third As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the fourth As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two Hg2+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two Hg2+ and two Bi3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to one Hg2+ and one Bi3+ atom. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Hg2+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Hg2+ and one Bi3+ atom. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Hg2+ and one Bi3+ atom. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to two Hg2+ and one Bi3+ atom. In the ninth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Hg2+ and one Bi3+ atom. In the tenth Br1- site, Br1- is bonded in a distorted water-like geometry to two Hg2+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted single-bond geometry to one Hg2+ and one Bi3+ atom. In the twelfth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Hg2+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Al5Br2 by Materials Project

La4Al5Br2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to eight Al and two equivalent Br atoms. There are a spread of La–Al bond distances ranging from 3.22–3.43 Å. Both La–Br bond lengths are 3.18 Å. In the second La site, La is bonded in a 3-coordinate geometry to six Al and three Br atoms. There are a spread of La–Al bond distances ranging from 3.21–3.46 Å. There are one shorter (3.16 Å) and two longer (3.17 Å) La–Br bond lengths. In the third La site, La is bonded in a 1-coordinate geometry to ten Al and one Br atom. There are a spread of La–Al bond distances ranging from 3.30–3.56 Å. The La–Br bond length is 3.32 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. All Al–Al bond lengths are 2.57 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. Both Al–Al bond lengths are 2.57 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. The Al–Al bond length is 2.56 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a rectangular see-saw-like geometry to four La atoms. In the second Br site, Br is bonded to five La atoms to form edge-sharing BrLa5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Br3 by Materials Project

Gd2Br3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Gd2Br3 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted pentagonal planar geometry to five Br atoms. There are a spread of Gd–Br bond distances ranging from 2.90–3.05 Å. In the second Gd site, Gd is bonded in a 4-coordinate geometry to four Br atoms. There are two shorter (2.95 Å) and two longer (2.97 Å) Gd–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three Gd atoms. In the second Br site, Br is bonded in a 4-coordinate geometry to three Gd atoms. In the third Br site, Br is bonded in a distorted trigonal non-coplanar geometry to three equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiBrO by Materials Project

TiOBr crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to one O2- and three Br1- atoms to form distorted corner-sharing TiBr3O tetrahedra. The Ti–O bond length is 1.95 Å. There are one shorter (2.38 Å) and two longer (2.55 Å) Ti–Br bond lengths. In the second Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Ti–O bond distances ranging from 2.05–2.29 Å. The Ti–Br bond length is 2.71 Å. In the third Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Ti–O bond distances ranging from 2.05–2.28 Å. The Ti–Br bond length is 2.73 Å. In the fourth Ti3+ site, Ti3+ is bonded to one O2- and three Br1- atoms to form distorted corner-sharing TiBr3O tetrahedra. The Ti–O bond length is 1.95 Å. There are a spread of Ti–Br bond distances ranging from 2.40–2.54 Å. In the fifth Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Ti–O bond distances ranging from 2.02–2.28 Å. The Ti–Br bond length is 2.77 Å. In the sixth Ti3+ site, Ti3+ is bonded to one O2- and three Br1- atoms to form distorted corner-sharing TiBr3O trigonal pyramids. The Ti–O bond length is 1.97 Å. There are a spread of Ti–Br bond distances ranging from 2.40–2.54 Å. In the seventh Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Ti–O bond distances ranging from 2.02–2.28 Å. The Ti–Br bond length is 2.84 Å. In the eighth Ti3+ site, Ti3+ is bonded to one O2- and three Br1- atoms to form distorted corner-sharing TiBr3O trigonal pyramids. The Ti–O bond length is 1.98 Å. There are a spread of Ti–Br bond distances ranging from 2.42–2.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ti3+ atoms to form a mixture of distorted edge and corner-sharing OTi5 square pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There are a spread of O–O bond distances ranging from 1.25–2.44 Å. The O–Br bond length is 3.60 Å. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three O2- and two Br1- atoms. There are a spread of O–O bond distances ranging from 1.24–2.44 Å. There are one shorter (3.62 Å) and one longer (3.69 Å) O–Br bond lengths. In the fourth O2- site, O2- is bonded to five Ti3+ atoms to form a mixture of distorted edge and corner-sharing OTi5 square pyramids. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three O2- atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Br1- atom. The O–Br bond length is 3.56 Å. In the seventh O2- site, O2- is bonded to five Ti3+ atoms to form a mixture of distorted edge and corner-sharing OTi5 square pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to five Ti3+ atoms. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ti3+ and one O2- atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti3+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ti3+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ti3+ and one O2- atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Ti3+ and one O2- atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti3+ atoms. In the eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti3+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ge3Br2 by Materials Project

La3Ge3Br2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to eight Ge and one Br atom. There are a spread of La–Ge bond distances ranging from 3.22–3.31 Å. The La–Br bond length is 3.18 Å. In the second La site, La is bonded in a 8-coordinate geometry to four Ge and four Br atoms. There are two shorter (3.11 Å) and two longer (3.19 Å) La–Ge bond lengths. There are a spread of La–Br bond distances ranging from 3.04–3.20 Å. In the third La site, La is bonded in a 7-coordinate geometry to six Ge and three equivalent Br atoms. There are a spread of La–Ge bond distances ranging from 3.16–3.44 Å. There are two shorter (3.21 Å) and one longer (3.40 Å) La–Br bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six La and two Ge atoms. There are one shorter (2.58 Å) and one longer (2.62 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six La and two Ge atoms. There are one shorter (2.58 Å) and one longer (2.62 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six La and two Ge atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to four La atoms. In the second Br site, Br is bonded to four La atoms to form a mixture of distorted corner and edge-sharing BrLa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSeBr3 by Materials Project

RbSeBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb is bonded to twelve Br atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with eight equivalent SeBr6 octahedra. There are a spread of Rb–Br bond distances ranging from 3.84–3.97 Å. Se is bonded to six Br atoms to form SeBr6 octahedra that share corners with six equivalent SeBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.76 Å) and two longer (2.77 Å) Se–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Rb and two equivalent Se atoms to form a mixture of edge, corner, and face-sharing BrRb4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second Br site, Br is bonded to four equivalent Rb and two equivalent Se atoms to form a mixture of edge, corner, and face-sharing BrRb4Se2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third Br site, Br is bonded to four equivalent Rb and two equivalent Se atoms to form a mixture of edge, corner, and face-sharing BrRb4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSeBr3 by Materials Project

CsSeBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve Br atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent SeBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.87–3.99 Å. Se is bonded to six Br atoms to form SeBr6 octahedra that share corners with six equivalent SeBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.78 Å) and two longer (2.79 Å) Se–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Cs and two equivalent Se atoms to form a mixture of edge, face, and corner-sharing BrCs4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second Br site, Br is bonded to four equivalent Cs and two equivalent Se atoms to form a mixture of edge, face, and corner-sharing BrCs4Se2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third Br site, Br is bonded to four equivalent Cs and two equivalent Se atoms to form a mixture of edge, face, and corner-sharing BrCs4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Zr6BeBr20 by Materials Project

K8BeZr6Br20 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a 4-coordinate geometry to four Br atoms. There are one shorter (3.15 Å) and three longer (3.37 Å) K–Br bond lengths. Be is bonded to six equivalent Zr atoms to form BeZr6 octahedra that share corners with six equivalent BrK4Zr square pyramids. All Be–Zr bond lengths are 2.40 Å. Zr is bonded to one Be and five Br atoms to form a mixture of corner and edge-sharing ZrBeBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.75 Å) and one longer (2.88 Å) Zr–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent K and one Zr atom to form distorted BrK4Zr square pyramids that share a cornercorner with one BeZr6 octahedra, corners with four equivalent BrK4 tetrahedra, and edges with four equivalent BrK4Zr square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Br site, Br is bonded to four equivalent K atoms to form corner-sharing BrK4 tetrahedra. In the third Br site, Br is bonded in a distorted L-shaped geometry to two equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTlBr3 by Materials Project

CsTlBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve Br atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent TlBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.09–4.21 Å. Tl is bonded to six Br atoms to form TlBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are three shorter (2.93 Å) and three longer (2.94 Å) Tl–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second Br site, Br is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the third Br site, Br is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8Zr6BeBr20 by Materials Project

Rb8BeZr6Br20 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded in a 4-coordinate geometry to four Br atoms. There are one shorter (3.27 Å) and three longer (3.46 Å) Rb–Br bond lengths. Be is bonded to six equivalent Zr atoms to form BeZr6 octahedra that share corners with six equivalent BrRb4Zr trigonal bipyramids. All Be–Zr bond lengths are 2.40 Å. Zr is bonded to one Be and five Br atoms to form a mixture of corner and edge-sharing ZrBeBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.75 Å) and one longer (2.92 Å) Zr–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Rb and one Zr atom to form distorted BrRb4Zr trigonal bipyramids that share a cornercorner with one BeZr6 octahedra, corners with four equivalent BrRb4 tetrahedra, and edges with four equivalent BrRb4Zr trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the second Br site, Br is bonded to four equivalent Rb atoms to form corner-sharing BrRb4 tetrahedra. In the third Br site, Br is bonded in a distorted L-shaped geometry to two equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTm2Br5 by Materials Project

LiTm2Br5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded in a linear geometry to two equivalent Br atoms. Both Li–Br bond lengths are 2.59 Å. Tm is bonded to six Br atoms to form a mixture of face, edge, and corner-sharing TmBr6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of Tm–Br bond distances ranging from 2.75–2.93 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to four equivalent Tm atoms. In the second Br site, Br is bonded in a distorted bent 120 degrees geometry to one Li and one Tm atom. In the third Br site, Br is bonded in a distorted T-shaped geometry to three equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Zr6MnBr20 by Materials Project

K8Zr6MnBr20 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a 4-coordinate geometry to four Br atoms. There are one shorter (3.21 Å) and three longer (3.40 Å) K–Br bond lengths. Zr is bonded to one Mn and five Br atoms to form a mixture of edge and corner-sharing ZrMnBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–Mn bond length is 2.43 Å. There are four shorter (2.78 Å) and one longer (2.90 Å) Zr–Br bond lengths. Mn is bonded to six equivalent Zr atoms to form MnZr6 octahedra that share corners with six equivalent BrK4Zr square pyramids. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent K and one Zr atom to form distorted BrK4Zr square pyramids that share a cornercorner with one MnZr6 octahedra, corners with four equivalent BrK4 tetrahedra, and edges with four equivalent BrK4Zr square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Br site, Br is bonded to four equivalent K atoms to form corner-sharing BrK4 tetrahedra. In the third Br site, Br is bonded in a distorted L-shaped geometry to two equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Br9 by Materials Project

Sb2Br9 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Sb2Br9 sheet oriented in the (0, 0, 1) direction. Sb+1.50+ is bonded to six Br+0.33- atoms to form corner-sharing SbBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–Br bond distances ranging from 2.52–2.86 Å. There are four inequivalent Br+0.33- sites. In the first Br+0.33- site, Br+0.33- is bonded in a linear geometry to two equivalent Sb+1.50+ atoms. In the second Br+0.33- site, Br+0.33- is bonded in a linear geometry to two equivalent Sb+1.50+ atoms. In the third Br+0.33- site, Br+0.33- is bonded in a single-bond geometry to one Sb+1.50+ atom. In the fourth Br+0.33- site, Br+0.33- is bonded in a single-bond geometry to one Sb+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZnBr3O2 by Materials Project

KZnO2Br3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to two O and seven Br atoms. There are one shorter (3.17 Å) and one longer (3.30 Å) K–O bond lengths. There are a spread of K–Br bond distances ranging from 3.40–3.88 Å. Zn is bonded in a trigonal planar geometry to three Br atoms. There are a spread of Zn–Br bond distances ranging from 2.34–2.36 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 1-coordinate geometry to two equivalent K and one Zn atom. In the second Br site, Br is bonded in a distorted single-bond geometry to three equivalent K and one Zn atom. In the third Br site, Br is bonded in a 1-coordinate geometry to two equivalent K and one Zn atom.

36 MATERIALS SCIENCE↗