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DOE OSTI2020

Materials Data on Ag10Te4Br3 by Materials Project

Ag10Te4Br3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are eleven 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 2.86–3.13 Å. The Ag–Br bond length is 2.78 Å. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, two Te+1.75-, and two Br1- atoms. The Ag–Ag bond length is 3.01 Å. There are one shorter (2.81 Å) and one longer (2.85 Å) Ag–Te bond lengths. There are one shorter (2.92 Å) and one longer (3.63 Å) Ag–Br bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te+1.75-, and two Br1- atoms. The Ag–Ag bond length is 2.98 Å. There are a spread of Ag–Te bond distances ranging from 2.81–3.20 Å. There are one shorter (2.79 Å) and one longer (3.67 Å) Ag–Br bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to one Ag1+, two Te+1.75-, and two Br1- atoms. The Ag–Ag bond length is 2.95 Å. There are one shorter (2.88 Å) and one longer (2.95 Å) Ag–Te bond lengths. There are one shorter (2.76 Å) and one longer (2.78 Å) Ag–Br bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two Te+1.75- and two Br1- atoms. There are one shorter (2.82 Å) and one longer (2.84 Å) Ag–Te bond lengths. There are one shorter (2.79 Å) and one longer (2.95 Å) Ag–Br bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te+1.75-, and two Br1- atoms. The Ag–Ag bond length is 2.94 Å. There are one shorter (2.81 Å) and one longer (2.86 Å) Ag–Te bond lengths. There are one shorter (2.86 Å) and one longer (3.11 Å) Ag–Br bond lengths. In the seventh Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, two Te+1.75-, and two Br1- atoms. The Ag–Ag bond length is 2.97 Å. There are one shorter (2.84 Å) and one longer (2.86 Å) Ag–Te bond lengths. There are one shorter (2.75 Å) and one longer (3.28 Å) Ag–Br bond lengths. In the eighth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to eight Ag1+ and two Te+1.75- atoms. There are one shorter (2.78 Å) and one longer (2.80 Å) Ag–Te bond lengths. In the ninth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Te+1.75- and one Br1- atom. There are one shorter (2.80 Å) and one longer (2.89 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.87 Å. In the tenth 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 2.84–3.21 Å. The Ag–Br bond length is 2.93 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent Te+1.75- atoms. Both Ag–Te bond lengths are 2.83 Å. There are six inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the third Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to four Ag1+ and one Te+1.75- atom. The Te–Te bond length is 2.87 Å. In the fourth Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the fifth Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the sixth Te+1.75- site, Te+1.75- is bonded in a 9-coordinate geometry to seven Ag1+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ag1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to seven 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 CuTeBr by Materials Project

CuBrTe crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four Br1- atoms to form edge-sharing CuBr4 tetrahedra. All Cu–Br bond lengths are 2.49 Å. In the second Cu2+ site, Cu2+ is bonded to four Br1- atoms to form CuBr4 tetrahedra that share corners with four CuTe2Br2 tetrahedra and edges with two CuBr4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) Cu–Br bond lengths. In the third Cu2+ site, Cu2+ is bonded to two Te1- and two Br1- atoms to form a mixture of edge and corner-sharing CuTe2Br2 tetrahedra. Both Cu–Te bond lengths are 2.54 Å. There are one shorter (2.53 Å) and one longer (2.55 Å) Cu–Br bond lengths. In the fourth Cu2+ site, Cu2+ is bonded to four equivalent Br1- atoms to form CuBr4 tetrahedra that share corners with four equivalent CuTe2Br2 tetrahedra and edges with two equivalent CuBr4 tetrahedra. All Cu–Br bond lengths are 2.49 Å. In the fifth Cu2+ site, Cu2+ is bonded to two equivalent Te1- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing CuTe2Br2 tetrahedra. Both Cu–Te bond lengths are 2.54 Å. Both Cu–Br bond lengths are 2.54 Å. In the sixth Cu2+ site, Cu2+ is bonded to four equivalent Br1- atoms to form edge-sharing CuBr4 tetrahedra. All Cu–Br bond lengths are 2.49 Å. There are three inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 1-coordinate geometry to one Cu2+, two Te1-, and two Br1- atoms. There are one shorter (2.80 Å) and one longer (2.89 Å) Te–Te bond lengths. There are one shorter (3.56 Å) and one longer (3.58 Å) Te–Br bond lengths. In the second Te1- site, Te1- is bonded in a 1-coordinate geometry to one Cu2+, two Te1-, and two Br1- atoms. There are one shorter (2.80 Å) and one longer (2.89 Å) Te–Te bond lengths. Both Te–Br bond lengths are 3.59 Å. In the third Te1- site, Te1- is bonded in a 1-coordinate geometry to one Cu2+, two Te1-, and two equivalent Br1- atoms. There are one shorter (3.57 Å) and one longer (3.62 Å) Te–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Cu2+ and two equivalent Te1- atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Cu2+ and two Te1- atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Cu2+ and two Te1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10Al5Br4 by Materials Project

La10Al5Br4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to five Al and one Br atom. There are one shorter (3.26 Å) and four longer (3.35 Å) La–Al bond lengths. The La–Br bond length is 3.22 Å. In the second La site, La is bonded in a 8-coordinate geometry to three equivalent Al and five Br atoms. There are one shorter (3.23 Å) and two longer (3.24 Å) La–Al bond lengths. There are a spread of La–Br bond distances ranging from 3.11–3.54 Å. In the third La site, La is bonded to five Al atoms to form a mixture of distorted corner and edge-sharing LaAl5 trigonal bipyramids. There are a spread of La–Al bond distances ranging from 3.33–3.45 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to eight La and one Al atom. The Al–Al bond length is 2.79 Å. In the second Al site, Al is bonded in a distorted q6 geometry to ten La atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 6-coordinate geometry to six equivalent La atoms. In the second Br site, Br is bonded to five La atoms to form corner-sharing BrLa5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Au2Br11 by Materials Project

Cs3Au2Br11 crystallizes in the monoclinic P2_1/c 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 eleven Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.77–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.18 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.23 Å. There are two inequivalent Au4+ sites. In the first Au4+ site, Au4+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. All Au–Br bond lengths are 2.48 Å. In the second Au4+ site, Au4+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.47–2.49 Å. There are eleven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one Au4+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Cs1+ and one Br1- atom. The Br–Br bond length is 2.58 Å. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one Au4+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Cs1+ and one Br1- atom. The Br–Br bond length is 2.59 Å. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one Au4+ atom. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Cs1+ and one Au4+ atom. In the seventh Br1- site, Br1- is bonded to three Cs1+ and one Au4+ atom to form distorted edge-sharing BrCs3Au tetrahedra. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Cs1+ and one Au4+ atom. In the ninth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Au4+ atom. In the tenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Cs1+ and one Au4+ atom. In the eleventh Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Br1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H5BrO2 by Materials Project

(H2O)2HBr crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one (H2O)2HBr sheet oriented in the (-1, 2, 0) direction. there are twenty inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.42 Å) H–O bond length. 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 2.10 Å. In the fourth 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 2.15 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.36 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 2.17 Å. In the seventh 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 2.09 Å. In the eighth 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 2.17 Å. In the ninth 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 2.23 Å. In the tenth 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 eleventh 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 twelfth 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 2.20 Å. 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.34 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventeenth 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 eighteenth 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 nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.00 Å. The H–Br bond length is 2.26 Å. In the twentieth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.26 Å) H–O bond length. There are eight 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 distorted trigonal non-coplanar geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two H1+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to three H1+ atoms. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2HBr2 by Materials Project

Zr2HBr2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Zr2HBr2 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to one H and three Br atoms. The Zr–H bond length is 2.20 Å. There are one shorter (2.74 Å) and two longer (2.81 Å) Zr–Br bond lengths. In the second Zr site, Zr is bonded in a 6-coordinate geometry to three equivalent H and three Br atoms. There are two shorter (2.09 Å) and one longer (2.10 Å) Zr–H bond lengths. There are one shorter (2.74 Å) and two longer (2.75 Å) Zr–Br bond lengths. H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to three Zr atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Mo3Se7Br10 by Materials Project

Mo3Te2Se7Br10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and one Br1- atom to form distorted face-sharing MoSe5Br pentagonal pyramids. There are a spread of Mo–Se bond distances ranging from 2.48–2.65 Å. The Mo–Br bond length is 2.69 Å. In the second Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and two equivalent Br1- atoms to form distorted MoSe5Br2 pentagonal bipyramids that share an edgeedge with one MoSe5Br2 pentagonal bipyramid, a faceface with one MoSe5Br2 pentagonal bipyramid, and a faceface with one MoSe5Br pentagonal pyramid. There are a spread of Mo–Se bond distances ranging from 2.50–2.65 Å. There are one shorter (2.68 Å) and one longer (2.73 Å) Mo–Br bond lengths. In the third Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and two equivalent Br1- atoms to form distorted MoSe5Br2 pentagonal bipyramids that share an edgeedge with one MoSe5Br2 pentagonal bipyramid, a faceface with one MoSe5Br2 pentagonal bipyramid, and a faceface with one MoSe5Br pentagonal pyramid. There are a spread of Mo–Se bond distances ranging from 2.50–2.65 Å. There are one shorter (2.68 Å) and one longer (2.74 Å) Mo–Br bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.53–2.88 Å. In the second Te4+ site, Te4+ is bonded to six Br1- atoms to form edge-sharing TeBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.57–2.99 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to two Mo+5.33+ and one Br1- atom. The Se–Br bond length is 3.27 Å. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to two Mo+5.33+, one Se2-, and four Br1- atoms. The Se–Se bond length is 2.34 Å. There are a spread of Se–Br bond distances ranging from 3.10–3.96 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Mo+5.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+, one Se2-, and one Br1- atom. The Se–Se bond length is 2.34 Å. The Se–Br bond length is 3.18 Å. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+, one Se2-, and one Br1- atom. The Se–Br bond length is 3.58 Å. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+ and one Se2- atom. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mo+5.33+ and one Se2- atom. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mo+5.33+ and one Se2- atom. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Te4+ atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Mo+5.33+ and one Te4+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to one Te4+ and three Se2- atoms. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te4+ and one Se2- atom. In the ninth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the tenth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te4+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg8Br3O4 by Materials Project

Hg8O4Br3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a 2-coordinate geometry to two O2- and two equivalent Br1- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Hg–O bond lengths. There are one shorter (3.18 Å) and one longer (3.38 Å) Hg–Br bond lengths. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a 3-coordinate geometry to one Hg+1.38+, two O2-, and one Br1- atom. The Hg–Hg bond length is 2.75 Å. There are one shorter (2.41 Å) and one longer (2.45 Å) Hg–O bond lengths. The Hg–Br bond length is 2.83 Å. In the third Hg+1.38+ site, Hg+1.38+ is bonded in a distorted L-shaped geometry to one Hg+1.38+ and one Br1- atom. The Hg–Hg bond length is 3.12 Å. The Hg–Br bond length is 3.83 Å. In the fourth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted trigonal planar geometry to one O2- and two Br1- atoms. The Hg–O bond length is 3.07 Å. There are one shorter (3.17 Å) and one longer (3.42 Å) Hg–Br bond lengths. In the fifth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted bent 120 degrees geometry to one Hg+1.38+, one O2-, and one Br1- atom. The Hg–O bond length is 3.04 Å. The Hg–Br bond length is 2.83 Å. In the sixth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one Hg+1.38+, one O2-, and one Br1- atom. The Hg–O bond length is 2.51 Å. The Hg–Br bond length is 3.52 Å. In the seventh Hg+1.38+ site, Hg+1.38+ is bonded in a 2-coordinate geometry to one Hg+1.38+ and two equivalent Br1- atoms. The Hg–Hg bond length is 2.64 Å. There are one shorter (2.56 Å) and one longer (3.14 Å) Hg–Br bond lengths. In the eighth Hg+1.38+ site, Hg+1.38+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are two shorter (2.31 Å) and one longer (2.35 Å) Hg–O bond lengths. The Hg–Br bond length is 3.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg+1.38+ atoms to form corner-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg+1.38+ and one Br1- atom. The O–Br bond length is 1.78 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Hg+1.38+ and one O2- atom. The O–O bond length is 1.42 Å. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg+1.38+ and one O2- atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg+1.38+ and one O2- atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to three Hg+1.38+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg+1.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10Ga5Br4 by Materials Project

La10Br4Ga5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to five Ga atoms to form a mixture of distorted edge and corner-sharing LaGa5 trigonal bipyramids. There are a spread of La–Ga bond distances ranging from 3.28–3.41 Å. In the second La site, La is bonded in a 8-coordinate geometry to three equivalent Ga and five Br atoms. There are one shorter (3.13 Å) and two longer (3.17 Å) La–Ga bond lengths. There are a spread of La–Br bond distances ranging from 3.10–3.52 Å. In the third La site, La is bonded in a 6-coordinate geometry to five Ga and one Br atom. There are one shorter (3.13 Å) and four longer (3.31 Å) La–Ga bond lengths. The La–Br bond length is 3.19 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight La and one Ga atom. The Ga–Ga bond length is 2.84 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to ten La atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded to five La atoms to form corner-sharing BrLa5 square pyramids. In the second Br site, Br is bonded in a 6-coordinate geometry to six equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiH2BrO5 by Materials Project

LiH2O5Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.93 Å) and two longer (2.11 Å) Li–O bond lengths. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are two shorter (2.02 Å) and two longer (2.10 Å) Li–O bond lengths. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Li, one H, and one Br atom. The O–Br bond length is 2.08 Å. In the second O site, O is bonded in a linear geometry to one Li and one Br atom. The O–Br bond length is 1.66 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one O, and one Br atom. The O–O bond length is 1.45 Å. The O–Br bond length is 2.29 Å. In the fourth O site, O is bonded in a linear geometry to one Li and one Br atom. The O–Br bond length is 1.67 Å. In the fifth O site, O is bonded in a single-bond geometry to one H and one O atom. Br is bonded in a 4-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH2BrO5 by Materials Project

NaH2O5Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal bipyramidal geometry to two equivalent H and six O atoms. Both Na–H bond lengths are 2.41 Å. There are four shorter (2.31 Å) and two longer (2.45 Å) Na–O bond lengths. In the second Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.67 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 1.00 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Na, one H, and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Br atom. The O–Br bond length is 1.68 Å. In the third O site, O is bonded in a water-like geometry to one Na and one Br atom. The O–Br bond length is 1.66 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one Br atom. The O–Br bond length is 2.02 Å. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two Na, one O, and one Br atom. The O–Br bond length is 2.36 Å. Br is bonded in a 4-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3NiBr3 by Materials Project

La3NiBr3 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to two equivalent Ni and four equivalent Br atoms to form a mixture of corner and edge-sharing LaNi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. Both La–Ni bond lengths are 2.93 Å. There are two shorter (3.07 Å) and two longer (3.20 Å) La–Br bond lengths. In the second La site, La is bonded to two equivalent Ni and four Br atoms to form a mixture of corner and edge-sharing LaNi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are one shorter (2.63 Å) and one longer (2.93 Å) La–Ni bond lengths. There are a spread of La–Br bond distances ranging from 3.14–3.22 Å. Ni is bonded to six La atoms to form edge-sharing NiLa6 octahedra. There are two inequivalent Br sites. In the first Br site, Br is bonded in a rectangular see-saw-like geometry to four equivalent La atoms. In the second Br site, Br is bonded in a rectangular see-saw-like geometry to four La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSeBr3 by Materials Project

RbSeBr3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to two equivalent Se and seven Br atoms. Both Rb–Se bond lengths are 4.02 Å. There are a spread of Rb–Br bond distances ranging from 3.49–3.99 Å. Se is bonded in a distorted square co-planar geometry to two equivalent Rb and four Br atoms. There are two shorter (2.62 Å) and two longer (2.64 Å) Se–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted bent 120 degrees geometry to one Rb and two equivalent Se atoms. In the second Br site, Br is bonded to three equivalent Rb and one Se atom to form a mixture of distorted edge and corner-sharing BrRb3Se trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSeBr3 by Materials Project

CsSeBr3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to two equivalent Se and seven Br atoms. Both Cs–Se bond lengths are 4.06 Å. There are a spread of Cs–Br bond distances ranging from 3.67–4.19 Å. Se is bonded in a distorted square co-planar geometry to two equivalent Cs and four Br atoms. There are two shorter (2.61 Å) and two longer (2.64 Å) Se–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted bent 120 degrees geometry to one Cs and two equivalent Se atoms. In the second Br site, Br is bonded to three equivalent Cs and one Se atom to form a mixture of distorted edge and corner-sharing BrCs3Se trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KDyBr3 by Materials Project

KDyBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of K–Br bond distances ranging from 3.35–3.86 Å. Dy is bonded to six Br atoms to form corner-sharing DyBr6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are two shorter (2.87 Å) and four longer (2.88 Å) Dy–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 5-coordinate geometry to three equivalent K and two equivalent Dy atoms. In the second Br site, Br is bonded to two equivalent K and two equivalent Dy atoms to form distorted corner-sharing BrK2Dy2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiH2BrO5 by Materials Project

LiH2O5Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.98 Å) and two longer (2.11 Å) Li–O bond lengths. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent BrO4 trigonal pyramids. There are two shorter (2.02 Å) and two longer (2.05 Å) Li–O bond lengths. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Li, one H, and one Br atom. The O–Br bond length is 2.06 Å. In the second O site, O is bonded in a linear geometry to one Li and one Br atom. The O–Br bond length is 1.66 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one O, and one Br atom. The O–O bond length is 1.45 Å. The O–Br bond length is 2.19 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Li and one Br atom. The O–Br bond length is 1.66 Å. In the fifth O site, O is bonded in a single-bond geometry to one H and one O atom. Br is bonded to four O atoms to form distorted BrO4 trigonal pyramids that share corners with two equivalent LiO4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTmBr3 by Materials Project

RbTmBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of Rb–Br bond distances ranging from 3.48–3.82 Å. Tm is bonded to six Br atoms to form corner-sharing TmBr6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are four shorter (2.84 Å) and two longer (2.85 Å) Tm–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 5-coordinate geometry to three equivalent Rb and two equivalent Tm atoms. In the second Br site, Br is bonded in a 4-coordinate geometry to two equivalent Rb and two equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTmBr3 by Materials Project

CsTmBr3 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal P4/mbm 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 TmBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.81–4.13 Å. Tm is bonded to six Br atoms to form TmBr6 octahedra that share corners with six equivalent TmBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. All Tm–Br bond lengths are 2.81 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tm atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to four equivalent Cs and two equivalent Tm atoms.

36 MATERIALS SCIENCE↗