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DOE OSTI2020

Materials Data on Hg3(SBr)2 by Materials Project

Hg3(SBr)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two S2- and three Br1- atoms to form distorted HgS2Br3 trigonal bipyramids that share corners with three HgS2Br4 octahedra, a cornercorner with one HgS2Br3 trigonal bipyramid, edges with three HgS2Br4 octahedra, and an edgeedge with one HgS2Br3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 58–65°. There are one shorter (2.48 Å) and one longer (2.49 Å) Hg–S bond lengths. There are one shorter (2.83 Å) and two longer (3.30 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with two equivalent HgS2Br3 trigonal bipyramids, edges with four HgS2Br4 octahedra, edges with two equivalent HgS2Br3 trigonal bipyramids, and faces with two equivalent HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. Both Hg–S bond lengths are 2.43 Å. There are two shorter (3.26 Å) and two longer (3.44 Å) Hg–Br bond lengths. In the third Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Hg–S bond lengths are 2.43 Å. There are a spread of Hg–Br bond distances ranging from 3.08–3.51 Å. In the fourth Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with two equivalent HgS2Br3 trigonal bipyramids, edges with two equivalent HgS2Br4 octahedra, edges with two equivalent HgS2Br3 trigonal bipyramids, and faces with two equivalent HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 61–66°. Both Hg–S bond lengths are 2.45 Å. There are a spread of Hg–Br bond distances ranging from 3.13–3.54 Å. In the fifth Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form HgS2Br4 octahedra that share corners with eight HgS2Br4 octahedra, corners with two equivalent HgS2Br3 trigonal bipyramids, edges with four HgS2Br4 octahedra, and edges with two equivalent HgS2Br3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–66°. Both Hg–S bond lengths are 2.44 Å. There are two shorter (3.32 Å) and two longer (3.36 Å) Hg–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5C2Br9 by Materials Project

Dy5C2Br9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to four C3- and four Br1- atoms. There are two shorter (2.52 Å) and two longer (2.68 Å) Dy–C bond lengths. There are a spread of Dy–Br bond distances ranging from 2.87–3.56 Å. In the second Dy3+ site, Dy3+ is bonded to two C3- and five Br1- atoms to form distorted DyC2Br5 pentagonal bipyramids that share corners with two DyCBr5 octahedra, edges with two DyCBr5 octahedra, an edgeedge with one DyC2Br5 pentagonal bipyramid, and a faceface with one DyC2Br5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–6°. There are one shorter (2.46 Å) and one longer (2.54 Å) Dy–C bond lengths. There are a spread of Dy–Br bond distances ranging from 2.73–3.13 Å. In the third Dy3+ site, Dy3+ is bonded to one C3- and five Br1- atoms to form DyCBr5 octahedra that share a cornercorner with one DyCBr5 octahedra, a cornercorner with one DyC2Br5 pentagonal bipyramid, an edgeedge with one DyCBr5 octahedra, and edges with three DyC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. The Dy–C bond length is 2.22 Å. There are a spread of Dy–Br bond distances ranging from 2.75–3.12 Å. In the fourth Dy3+ site, Dy3+ is bonded to one C3- and five Br1- atoms to form distorted DyCBr5 octahedra that share a cornercorner with one DyCBr5 octahedra, a cornercorner with one DyC2Br5 pentagonal bipyramid, an edgeedge with one DyCBr5 octahedra, and edges with three DyC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. The Dy–C bond length is 2.22 Å. There are a spread of Dy–Br bond distances ranging from 2.75–3.10 Å. In the fifth Dy3+ site, Dy3+ is bonded to two C3- and five Br1- atoms to form distorted DyC2Br5 pentagonal bipyramids that share edges with four DyCBr5 octahedra and a faceface with one DyC2Br5 pentagonal bipyramid. There are one shorter (2.46 Å) and one longer (2.54 Å) Dy–C bond lengths. There are a spread of Dy–Br bond distances ranging from 2.73–3.13 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Dy3+ and one C3- atom. The C–C bond length is 1.44 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Dy3+ and one C3- atom. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Dy3+ atoms. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to four Dy3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Dy3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms. In the eighth Br1- site, Br1- is bonded in an L-shaped geometry to two Dy3+ atoms. In the ninth Br1- site, Br1- is bonded in an L-shaped geometry to two Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag10Te4Br3 by Materials Project

Ag10Te4Br3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are seven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to three Te+1.75- and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.83–3.17 Å. The Ag–Br bond length is 2.79 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to eight Ag1+ and two equivalent Te+1.75- atoms. All Ag–Ag bond lengths are 2.97 Å. Both Ag–Te bond lengths are 2.80 Å. In the third Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te+1.75-, and one Br1- atom. The Ag–Ag bond length is 3.04 Å. There are one shorter (2.82 Å) and one longer (2.85 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.89 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to one Ag1+, two Te+1.75-, and two Br1- atoms. There are one shorter (2.87 Å) and one longer (2.94 Å) Ag–Te bond lengths. There are one shorter (2.74 Å) and one longer (2.85 Å) Ag–Br bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a distorted single-bond geometry to one Ag1+, three Te+1.75-, and one Br1- atom. The Ag–Ag bond length is 3.09 Å. There are one shorter (2.90 Å) and two longer (2.98 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.74 Å. In the sixth Ag1+ site, Ag1+ is bonded in a distorted linear geometry to ten Ag1+ and two equivalent Te+1.75- atoms. All Ag–Ag bond lengths are 3.06 Å. Both Ag–Te bond lengths are 2.80 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, two Te+1.75-, and one Br1- atom. There are one shorter (2.81 Å) and one longer (2.87 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.88 Å. There are four inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to six Ag1+ and one Te+1.75- atom. The Te–Te bond length is 3.59 Å. In the second Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to four Ag1+ and two Te+1.75- atoms. The Te–Te bond length is 2.87 Å. In the third Te+1.75- site, Te+1.75- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the fourth Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to six Ag1+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4Br7 by Materials Project

In4Br7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent In+1.75+ sites. In the first In+1.75+ site, In+1.75+ is bonded in a 3-coordinate geometry to three equivalent Br1- atoms. All In–Br bond lengths are 3.26 Å. In the second In+1.75+ site, In+1.75+ is bonded in a tetrahedral geometry to four Br1- atoms. All In–Br bond lengths are 2.54 Å. In the third In+1.75+ site, In+1.75+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are three shorter (3.25 Å) and one longer (3.42 Å) In–Br bond lengths. In the fourth In+1.75+ site, In+1.75+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All In–Br bond lengths are 2.72 Å. In the fifth In+1.75+ site, In+1.75+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. All In–Br bond lengths are 3.54 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to two In+1.75+ atoms. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to three In+1.75+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to two In+1.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsReBrCl3 by Materials Project

CsReBrCl3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to two equivalent Br1- and nine Cl1- atoms. Both Cs–Br bond lengths are 3.85 Å. There are a spread of Cs–Cl bond distances ranging from 3.45–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to four Br1- and eight Cl1- atoms. There are two shorter (3.86 Å) and two longer (3.94 Å) Cs–Br bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.58–4.01 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to one Br1- and nine Cl1- atoms. The Cs–Br bond length is 3.89 Å. There are a spread of Cs–Cl bond distances ranging from 3.46–4.01 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to two equivalent Br1- and three Cl1- atoms to form corner-sharing ReBr2Cl3 square pyramids. Both Re–Br bond lengths are 2.58 Å. There are two shorter (2.34 Å) and one longer (2.63 Å) Re–Cl bond lengths. In the second Re3+ site, Re3+ is bonded to two Br1- and three Cl1- atoms to form corner-sharing ReBr2Cl3 square pyramids. There are one shorter (2.57 Å) and one longer (2.58 Å) Re–Br bond lengths. There are a spread of Re–Cl bond distances ranging from 2.33–2.63 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to three Cs1+ and two equivalent Re3+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to two Cs1+ and two Re3+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to three Cs1+ and one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to three Cs1+ and one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cs1+ and one Re3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9B3C6Br5 by Materials Project

La9B3C6Br5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent La+2.89+ sites. In the first La+2.89+ site, La+2.89+ is bonded to three equivalent C4- and three equivalent Br1- atoms to form distorted LaC3Br3 octahedra that share corners with three equivalent LaC3Br3 octahedra, corners with three equivalent LaC4Br3 pentagonal bipyramids, edges with six equivalent LaC3Br3 octahedra, and edges with three equivalent LaC4Br3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–99°. There are one shorter (2.50 Å) and two longer (2.63 Å) La–C bond lengths. All La–Br bond lengths are 3.29 Å. In the second La+2.89+ site, La+2.89+ is bonded to three C4- and three Br1- atoms to form distorted LaC3Br3 octahedra that share corners with three equivalent LaC3Br3 octahedra, corners with four equivalent LaC4Br3 pentagonal bipyramids, edges with two equivalent LaC3Br3 octahedra, an edgeedge with one LaC4Br3 pentagonal bipyramid, and a faceface with one LaC4Br3 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 38–99°. There are one shorter (2.53 Å) and two longer (2.61 Å) La–C bond lengths. There are two shorter (3.29 Å) and one longer (3.35 Å) La–Br bond lengths. In the third La+2.89+ site, La+2.89+ is bonded to four C4- and three Br1- atoms to form distorted LaC4Br3 pentagonal bipyramids that share corners with seven LaC3Br3 octahedra, edges with four LaC3Br3 octahedra, a faceface with one LaC3Br3 octahedra, and faces with two equivalent LaC4Br3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–46°. There are two shorter (2.75 Å) and two longer (2.79 Å) La–C bond lengths. There are one shorter (3.15 Å) and two longer (3.32 Å) La–Br bond lengths. In the fourth La+2.89+ site, La+2.89+ is bonded in a 6-coordinate geometry to three C4- and three Br1- atoms. There are one shorter (2.43 Å) and two longer (2.66 Å) La–C bond lengths. There are one shorter (3.32 Å) and two longer (3.41 Å) La–Br bond lengths. In the fifth La+2.89+ site, La+2.89+ is bonded in a 6-coordinate geometry to four equivalent C4- and two equivalent Br1- atoms. All La–C bond lengths are 2.81 Å. Both La–Br bond lengths are 3.30 Å. There are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a bent 150 degrees geometry to two C4- atoms. Both B–C bond lengths are 1.49 Å. In the second B1+ site, B1+ is bonded in a bent 150 degrees geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.49 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a 1-coordinate geometry to five La+2.89+ and one B1+ atom. In the second C4- site, C4- is bonded in a 1-coordinate geometry to five La+2.89+ and one B1+ atom. In the third C4- site, C4- is bonded in a 6-coordinate geometry to five La+2.89+ and one B1+ atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to five La+2.89+ atoms to form a mixture of distorted edge and corner-sharing BrLa5 trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five La+2.89+ atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to six La+2.89+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9BrO4 by Materials Project

(H2O)4H28(O4Br)3Br crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one hydrobromic acid molecule; four water molecules; and one H28(O4Br)3 ribbon oriented in the (-1, 1, 0) direction. In the H28(O4Br)3 ribbon, there are twenty-eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.02 Å. The H–Br bond length is 2.13 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.18 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.39 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.51 Å) H–O bond length. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the nineteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.21 Å. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.37 Å) H–O bond length. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.03 Å. The H–Br bond length is 2.07 Å. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.03 Å. The H–Br bond length is 2.08 Å. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four H1+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four H1+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three H1+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two H1+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one H1+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaPbBr by Materials Project

TaPbBr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ta is bonded to six equivalent Pb and four equivalent Br atoms to form a mixture of distorted corner and face-sharing TaPb6Br4 tetrahedra. All Ta–Pb bond lengths are 3.39 Å. All Ta–Br bond lengths are 2.94 Å. Pb is bonded in a 4-coordinate geometry to six equivalent Ta and four equivalent Br atoms. All Pb–Br bond lengths are 2.94 Å. Br is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuIrBr by Materials Project

IrCuBr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ir is bonded in a 10-coordinate geometry to four equivalent Cu and six equivalent Br atoms. All Ir–Cu bond lengths are 2.60 Å. All Ir–Br bond lengths are 3.01 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Br atoms. All Cu–Br bond lengths are 2.60 Å. Br is bonded to six equivalent Ir and four equivalent Cu atoms to form a mixture of distorted face and corner-sharing BrCu4Ir6 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReRuBr by Materials Project

ReRuBr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Re is bonded in a 10-coordinate geometry to four equivalent Ru and six equivalent Br atoms. All Re–Ru bond lengths are 2.64 Å. All Re–Br bond lengths are 3.04 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent Br atoms. All Ru–Br bond lengths are 2.64 Å. Br is bonded in a 4-coordinate geometry to six equivalent Re and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2CuBr by Materials Project

V2CuBr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Br atoms. All V–Cu bond lengths are 2.65 Å. All V–Br bond lengths are 2.65 Å. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent V and six equivalent Br atoms. All Cu–Br bond lengths are 3.06 Å. Br is bonded in a body-centered cubic geometry to eight equivalent V and six equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSi2Br by Materials Project

HfSi2Br is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a distorted body-centered cubic geometry to eight equivalent Si and six equivalent Br atoms. All Hf–Si bond lengths are 2.94 Å. All Hf–Br bond lengths are 3.39 Å. Si is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Br atoms. All Si–Br bond lengths are 2.94 Å. Br is bonded in a distorted body-centered cubic geometry to six equivalent Hf and eight equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiRuBr2 by Materials Project

RuNiBr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ru is bonded in a body-centered cubic geometry to eight equivalent Br atoms. All Ru–Br bond lengths are 2.79 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Br atoms. All Ni–Br bond lengths are 2.79 Å. Br is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaAuBr by Materials Project

TaAuBr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ta is bonded to six equivalent Au and four equivalent Br atoms to form a mixture of distorted corner and face-sharing TaAu6Br4 tetrahedra. All Ta–Au bond lengths are 3.16 Å. All Ta–Br bond lengths are 2.74 Å. Au is bonded in a 10-coordinate geometry to six equivalent Ta and four equivalent Br atoms. All Au–Br bond lengths are 2.74 Å. Br is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2RuBr by Materials Project

Re2RuBr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Re is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Br atoms. All Re–Ru bond lengths are 2.72 Å. All Re–Br bond lengths are 2.72 Å. Ru is bonded in a distorted body-centered cubic geometry to eight equivalent Re and six equivalent Br atoms. All Ru–Br bond lengths are 3.14 Å. Br is bonded in a body-centered cubic geometry to eight equivalent Re and six equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSbSe2Br by Materials Project

MnSbSe2Br crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of two MnSbSe2Br sheets oriented in the (0, 0, 1) direction. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with four SbSe5Br octahedra, edges with two equivalent MnSe6 octahedra, edges with two SbSe5Br octahedra, and edges with four SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–Se bond distances ranging from 2.68–2.74 Å. In the second Mn2+ site, Mn2+ is bonded to three Se2- and two equivalent Br1- atoms to form distorted MnSe3Br2 square pyramids that share corners with two equivalent SbSe5Br octahedra, corners with two equivalent SbSe5 square pyramids, edges with two equivalent MnSe3Br2 square pyramids, and a faceface with one SbSe5Br octahedra. The corner-sharing octahedral tilt angles are 51°. There are one shorter (2.64 Å) and two longer (2.84 Å) Mn–Se bond lengths. Both Mn–Br bond lengths are 2.61 Å. In the third Mn2+ site, Mn2+ is bonded to three Se2- and two equivalent Br1- atoms to form distorted MnSe3Br2 square pyramids that share corners with two equivalent SbSe5Br octahedra, corners with two equivalent SbSe5 square pyramids, edges with two equivalent MnSe3Br2 square pyramids, and a faceface with one SbSe5Br octahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.64 Å) and two longer (2.87 Å) Mn–Se bond lengths. Both Mn–Br bond lengths are 2.60 Å. In the fourth Mn2+ site, Mn2+ is bonded in a square co-planar geometry to two Se2- and two Br1- atoms. There are one shorter (2.96 Å) and one longer (3.04 Å) Mn–Se bond lengths. Both Mn–Br bond lengths are 2.37 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent MnSe3Br2 square pyramids, edges with two equivalent MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, and edges with two equivalent SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.66–3.08 Å. In the second Sb3+ site, Sb3+ is bonded to five Se2- and one Br1- atom to form distorted SbSe5Br octahedra that share corners with two equivalent MnSe6 octahedra, corners with two equivalent MnSe3Br2 square pyramids, an edgeedge with one MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, edges with two equivalent SbSe5 square pyramids, and a faceface with one MnSe3Br2 square pyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sb–Se bond distances ranging from 2.65–3.10 Å. The Sb–Br bond length is 3.39 Å. In the third Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent MnSe3Br2 square pyramids, edges with two equivalent MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, and edges with two equivalent SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.66–3.08 Å. In the fourth Sb3+ site, Sb3+ is bonded to five Se2- and one Br1- atom to form distorted SbSe5Br octahedra that share corners with two equivalent MnSe6 octahedra, corners with two equivalent MnSe3Br2 square pyramids, an edgeedge with one MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, edges with two equivalent SbSe5 square pyramids, and a faceface with one MnSe3Br2 square pyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sb–Se bond distances ranging from 2.65–3.09 Å. The Sb–Br bond length is 3.40 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mn2+ and three Sb3+ atoms to form a mixture of edge and corner-sharing SeMn2Sb3 square pyramids. In the fifth Se2- site, Se2- is bonded to two equivalent Mn2+ and three Sb3+ atoms to form a mixture of edge and corner-sharing SeMn2Sb3 square pyramids. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two equivalent Sb3+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Sb3+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Sb3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Mn2+ and one Sb3+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mn2+ atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mn2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Mn2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRe6S8Br3 by Materials Project

CsRe6S8Br3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to four S2- and five Br1- atoms. There are a spread of Cs–S bond distances ranging from 3.83–3.93 Å. There are a spread of Cs–Br bond distances ranging from 3.79–3.99 Å. There are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of edge and corner-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.43 Å. The Re–Br bond length is 2.57 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of edge and corner-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.43 Å. The Re–Br bond length is 2.57 Å. In the third Re3+ site, Re3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.51 Å. In the fourth Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of edge and corner-sharing ReS4Br square pyramids. There are two shorter (2.41 Å) and two longer (2.42 Å) Re–S bond lengths. The Re–Br bond length is 2.68 Å. In the fifth Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of edge and corner-sharing ReS4Br square pyramids. There are two shorter (2.41 Å) and two longer (2.42 Å) Re–S bond lengths. The Re–Br bond length is 2.68 Å. In the sixth Re3+ site, Re3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.51 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re3+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Re3+ atoms. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Br3N by Materials Project

Li6NBr3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.98 Å. There are one shorter (2.71 Å) and two longer (2.72 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.93 Å. There are a spread of Li–Br bond distances ranging from 2.56–3.03 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are one shorter (2.74 Å) and two longer (2.84 Å) Li–Br bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are two shorter (2.70 Å) and one longer (2.79 Å) Li–Br bond lengths. In the fifth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.93 Å. There are two shorter (2.79 Å) and one longer (2.96 Å) Li–Br bond lengths. N3- is bonded to six Li1+ atoms to form NLi6 octahedra that share corners with six equivalent BrLi6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the second Br1- site, Br1- is bonded to six Li1+ atoms to form BrLi6 octahedra that share corners with six equivalent NLi6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°.

36 MATERIALS SCIENCE↗