Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Br”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsBrF by Materials Project

CsBrF crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to four equivalent Br and five equivalent F atoms to form distorted CsBr4F5 square pyramids that share corners with four equivalent FCs5Br octahedra, edges with eight equivalent CsBr4F5 square pyramids, and faces with four equivalent CsBr4F5 square pyramids. The corner-sharing octahedral tilt angles are 125°. All Cs–Br bond lengths are 3.81 Å. There are one shorter (2.97 Å) and four longer (3.12 Å) Cs–F bond lengths. Br is bonded in a 1-coordinate geometry to four equivalent Cs, one Br, and one F atom. The Br–Br bond length is 2.41 Å. The Br–F bond length is 2.49 Å. F is bonded to five equivalent Cs and one Br atom to form FCs5Br octahedra that share corners with four equivalent FCs5Br octahedra, corners with four equivalent CsBr4F5 square pyramids, and edges with eight equivalent FCs5Br octahedra. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4Br9 by Materials Project

Nd4Br9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight inequivalent Nd+2.25+ sites. In the first Nd+2.25+ site, Nd+2.25+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing NdBr7 pentagonal bipyramids. There are a spread of Nd–Br bond distances ranging from 2.99–3.16 Å. In the second Nd+2.25+ site, Nd+2.25+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing NdBr7 pentagonal bipyramids. There are a spread of Nd–Br bond distances ranging from 3.00–3.16 Å. In the third Nd+2.25+ site, Nd+2.25+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Nd–Br bond distances ranging from 2.96–3.33 Å. In the fourth Nd+2.25+ site, Nd+2.25+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing NdBr7 pentagonal bipyramids. There are a spread of Nd–Br bond distances ranging from 3.00–3.13 Å. In the fifth Nd+2.25+ site, Nd+2.25+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing NdBr7 pentagonal bipyramids. There are a spread of Nd–Br bond distances ranging from 2.99–3.15 Å. In the sixth Nd+2.25+ site, Nd+2.25+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Nd–Br bond distances ranging from 2.95–3.34 Å. In the seventh Nd+2.25+ site, Nd+2.25+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Nd–Br bond distances ranging from 2.96–3.31 Å. In the eighth Nd+2.25+ site, Nd+2.25+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Nd–Br bond distances ranging from 2.96–3.30 Å. There are eighteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Nd+2.25+ atoms. In the second Br1- site, Br1- is bonded to four Nd+2.25+ atoms to form a mixture of distorted corner and edge-sharing BrNd4 trigonal pyramids. In the third Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Nd+2.25+ atoms. In the fourth Br1- site, Br1- is bonded to four Nd+2.25+ atoms to form a mixture of distorted corner and edge-sharing BrNd4 trigonal pyramids. In the fifth Br1- site, Br1- is bonded to four Nd+2.25+ atoms to form a mixture of distorted corner and edge-sharing BrNd4 trigonal pyramids. In the sixth Br1- site, Br1- is bonded to four Nd+2.25+ atoms to form a mixture of distorted corner and edge-sharing BrNd4 trigonal pyramids. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd+2.25+ atoms. In the eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd+2.25+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd+2.25+ atoms. In the tenth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Nd+2.25+ atoms. In the eleventh Br1- site, Br1- is bonded to four Nd+2.25+ atoms to form a mixture of distorted corner and edge-sharing BrNd4 trigonal pyramids. In the twelfth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Nd+2.25+ atoms. In the thirteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd+2.25+ atoms. In the fourteenth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Nd+2.25+ atoms. In the fifteenth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Nd+2.25+ atoms. In the sixteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Nd+2.25+ atoms. In the seventeenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Nd+2.25+ atoms. In the eighteenth Br1- site, Br1- is bonded to four Nd+2.25+ atoms to form a mixture of distorted corner and edge-sharing BrNd4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Te2IBr by Materials Project

Hg3Te2BrI crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two Te2-, one I1-, and two Br1- atoms to form a mixture of distorted edge and corner-sharing HgTe2IBr2 square pyramids. The corner-sharing octahedra tilt angles range from 59–62°. Both Hg–Te bond lengths are 2.75 Å. The Hg–I bond length is 3.41 Å. There are one shorter (3.03 Å) and one longer (3.58 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent Te2-, two equivalent I1-, and two equivalent Br1- atoms to form distorted HgTe2I2Br2 octahedra that share corners with four equivalent HgTe2I2Br2 octahedra, edges with four HgTe2I2Br2 octahedra, edges with two equivalent HgTe2IBr2 square pyramids, and faces with two equivalent HgTe2I4 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. Both Hg–Te bond lengths are 2.75 Å. Both Hg–I bond lengths are 3.74 Å. Both Hg–Br bond lengths are 3.16 Å. In the third Hg2+ site, Hg2+ is bonded to two Te2-, two equivalent I1-, and two equivalent Br1- atoms to form HgTe2I2Br2 octahedra that share corners with eight HgTe2I2Br2 octahedra, a cornercorner with one HgTe2IBr2 square pyramid, edges with four HgTe2I2Br2 octahedra, and an edgeedge with one HgTe2IBr2 square pyramid. The corner-sharing octahedra tilt angles range from 8–73°. There are one shorter (2.74 Å) and one longer (2.75 Å) Hg–Te bond lengths. There are one shorter (3.29 Å) and one longer (3.67 Å) Hg–I bond lengths. There are one shorter (3.30 Å) and one longer (3.51 Å) Hg–Br bond lengths. In the fourth Hg2+ site, Hg2+ is bonded to two Te2- and four I1- atoms to form distorted HgTe2I4 octahedra that share corners with four equivalent HgTe2I2Br2 octahedra, a cornercorner with one HgTe2IBr2 square pyramid, edges with two equivalent HgTe2I4 octahedra, an edgeedge with one HgTe2IBr2 square pyramid, and faces with two HgTe2I2Br2 octahedra. The corner-sharing octahedra tilt angles range from 55–73°. Both Hg–Te bond lengths are 2.74 Å. There are a spread of Hg–I bond distances ranging from 3.33–3.85 Å. In the fifth Hg2+ site, Hg2+ is bonded to two equivalent Te2-, two equivalent I1-, and two equivalent Br1- atoms to form HgTe2I2Br2 octahedra that share corners with four equivalent HgTe2I2Br2 octahedra, corners with two equivalent HgTe2IBr2 square pyramids, edges with four HgTe2I2Br2 octahedra, and faces with two equivalent HgTe2I4 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. Both Hg–Te bond lengths are 2.74 Å. Both Hg–I bond lengths are 3.36 Å. Both Hg–Br bond lengths are 3.56 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two Te2-, one I1-, and one Br1- atom. There are one shorter (2.76 Å) and one longer (2.77 Å) Hg–Te bond lengths. The Hg–I bond length is 3.42 Å. The Hg–Br bond length is 2.92 Å. In the seventh Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two Te2-, one I1-, and one Br1- atom. Both Hg–Te bond lengths are 2.74 Å. The Hg–I bond length is 3.44 Å. The Hg–Br bond length is 3.07 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Hg2+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Hg2+ and one Br1- atom. The Te–Br bond length is 4.10 Å. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Hg2+ and one Br1- atom. The Te–Br bond length is 4.12 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to five Hg2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to six Hg2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Hg2+ and two Te2- atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuHg3As2Br3 by Materials Project

CuHg3As2Br3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Br1- atoms to form CuBr4 tetrahedra that share corners with four HgAs2Br4 octahedra, corners with two equivalent CuBr4 tetrahedra, edges with four HgAs2Br4 octahedra, and an edgeedge with one HgAs2Br4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–53°. There are two shorter (2.40 Å) and two longer (2.67 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Br1- atoms to form CuBr4 tetrahedra that share corners with four HgAs2Br4 octahedra, corners with two CuBr4 tetrahedra, edges with three HgAs2Br4 octahedra, and an edgeedge with one HgAs2Br4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–90°. There are a spread of Cu–Br bond distances ranging from 2.36–2.74 Å. There are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two As2- and four Br1- atoms. There are one shorter (2.59 Å) and one longer (2.60 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.01–3.56 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Br1- atoms to form distorted HgAs2Br4 pentagonal pyramids that share corners with four HgAs2Br4 octahedra, corners with two equivalent AsHg3As tetrahedra, edges with four HgAs2Br4 octahedra, and edges with three CuBr4 tetrahedra. The corner-sharing octahedra tilt angles range from 78–79°. Both Hg–As bond lengths are 2.59 Å. There are two shorter (3.03 Å) and two longer (3.42 Å) Hg–Br bond lengths. In the third Hg2+ site, Hg2+ is bonded to two As2- and four Br1- atoms to form HgAs2Br4 octahedra that share corners with six HgAs2Br4 octahedra, a cornercorner with one HgAs2Br4 pentagonal pyramid, corners with two equivalent CuBr4 tetrahedra, corners with two AsHg3As tetrahedra, edges with two HgAs2Br4 octahedra, and edges with two CuBr4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–91°. There are one shorter (2.59 Å) and one longer (2.60 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.21–3.30 Å. In the fourth Hg2+ site, Hg2+ is bonded to two As2- and four Br1- atoms to form distorted HgAs2Br4 octahedra that share corners with six HgAs2Br4 octahedra, a cornercorner with one CuBr4 tetrahedra, corners with two AsHg3As tetrahedra, edges with two HgAs2Br4 octahedra, an edgeedge with one HgAs2Br4 pentagonal pyramid, and edges with two equivalent CuBr4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–91°. Both Hg–As bond lengths are 2.58 Å. There are a spread of Hg–Br bond distances ranging from 3.20–3.56 Å. In the fifth Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Br1- atoms to form HgAs2Br4 octahedra that share corners with six HgAs2Br4 octahedra, corners with two equivalent HgAs2Br4 pentagonal pyramids, corners with two equivalent CuBr4 tetrahedra, corners with two equivalent AsHg3As tetrahedra, edges with two equivalent HgAs2Br4 octahedra, and edges with two equivalent CuBr4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–90°. Both Hg–As bond lengths are 2.59 Å. There are two shorter (3.26 Å) and two longer (3.28 Å) Hg–Br bond lengths. In the sixth Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Br1- atoms to form HgAs2Br4 octahedra that share corners with six HgAs2Br4 octahedra, corners with two equivalent AsHg3As tetrahedra, corners with four CuBr4 tetrahedra, edges with two equivalent HgAs2Br4 octahedra, and edges with two equivalent HgAs2Br4 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 32–90°. Both Hg–As bond lengths are 2.56 Å. There are two shorter (3.34 Å) and two longer (3.47 Å) Hg–Br bond lengths. There are three inequivalent As2- sites. In the first As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one BrCu2Hg4 octahedra, corners with two HgAs2Br4 octahedra, and corners with three AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 70–81°. The As–As bond length is 2.46 Å. In the second As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share corners with two HgAs2Br4 octahedra, corners with three AsHg3As tetrahedra, and an edgeedge with one BrCu2Hg4 octahedra. The corner-sharing octahedra tilt angles range from 72–74°. The As–As bond length is 2.44 Å. In the third As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one BrCu2Hg4 octahedra, corners with two HgAs2Br4 octahedra, a cornercorner with one HgAs2Br4 pentagonal pyramid, and corners with three AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 71–82°. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cu1+ and four Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cu1+ and four Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cu1+ and four Hg2+ atoms. In the fourth Br1- site, Br1- is bonded to two equivalent Cu1+ and four Hg2+ atoms to form BrCu2Hg4 octahedra that share corners with four AsHg3As tetrahedra and edges with two equivalent AsHg3As tetrahedra. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to two Cu1+ and four Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi8SbAuBr9 by Materials Project

AuBi8SbBr9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AuBi8SbBr9 sheet oriented in the (1, 0, 2) direction. Au1- is bonded in a 6-coordinate geometry to five Bi+1.62+ and one Sb3- atom. There are one shorter (2.93 Å) and four longer (2.94 Å) Au–Bi bond lengths. The Au–Sb bond length is 2.72 Å. There are eight inequivalent Bi+1.62+ sites. In the first Bi+1.62+ site, Bi+1.62+ is bonded in a distorted square pyramidal geometry to one Sb3- and four Br1- atoms. The Bi–Sb bond length is 2.94 Å. There are a spread of Bi–Br bond distances ranging from 2.83–3.07 Å. In the second Bi+1.62+ site, Bi+1.62+ is bonded in a 5-coordinate geometry to one Sb3- and four Br1- atoms. The Bi–Sb bond length is 2.95 Å. There are a spread of Bi–Br bond distances ranging from 2.86–3.01 Å. In the third Bi+1.62+ site, Bi+1.62+ is bonded in a distorted L-shaped geometry to one Au1- and one Br1- atom. The Bi–Br bond length is 3.42 Å. In the fourth Bi+1.62+ site, Bi+1.62+ is bonded in a 3-coordinate geometry to one Au1- and two Br1- atoms. There are one shorter (3.45 Å) and one longer (3.49 Å) Bi–Br bond lengths. In the fifth Bi+1.62+ site, Bi+1.62+ is bonded in a distorted T-shaped geometry to one Au1- and two Br1- atoms. There are one shorter (3.41 Å) and one longer (3.43 Å) Bi–Br bond lengths. In the sixth Bi+1.62+ site, Bi+1.62+ is bonded in a 3-coordinate geometry to one Au1- and two Br1- atoms. There are one shorter (3.40 Å) and one longer (3.54 Å) Bi–Br bond lengths. In the seventh Bi+1.62+ site, Bi+1.62+ is bonded in a distorted T-shaped geometry to one Au1- and two Br1- atoms. Both Bi–Br bond lengths are 3.42 Å. In the eighth Bi+1.62+ site, Bi+1.62+ is bonded in a 5-coordinate geometry to one Sb3- and four Br1- atoms. The Bi–Sb bond length is 2.94 Å. There are a spread of Bi–Br bond distances ranging from 2.84–3.03 Å. Sb3- is bonded in a distorted single-bond geometry to one Au1- and three Bi+1.62+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Bi+1.62+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.62+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.62+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Bi+1.62+ atoms. In the seventh Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Bi+1.62+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.62+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag9Te4Br3 by Materials Project

Ag9Te4Br3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ag+1.22+ sites. In the first Ag+1.22+ site, Ag+1.22+ is bonded in a 2-coordinate geometry to two Te2- and two Br1- atoms. There are one shorter (2.73 Å) and one longer (2.86 Å) Ag–Te bond lengths. There are one shorter (2.67 Å) and one longer (2.94 Å) Ag–Br bond lengths. In the second Ag+1.22+ site, Ag+1.22+ is bonded in a 4-coordinate geometry to two Ag+1.22+ and four Te2- atoms. There are one shorter (2.90 Å) and one longer (2.97 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.87–2.92 Å. In the third Ag+1.22+ site, Ag+1.22+ is bonded in a 4-coordinate geometry to one Ag+1.22+, two Te2-, and two Br1- atoms. The Ag–Ag bond length is 2.99 Å. There are one shorter (2.81 Å) and one longer (2.88 Å) Ag–Te bond lengths. There are one shorter (2.82 Å) and one longer (3.05 Å) Ag–Br bond lengths. In the fourth Ag+1.22+ site, Ag+1.22+ is bonded in a 1-coordinate geometry to two Ag+1.22+, three Te2-, and one Br1- atom. The Ag–Ag bond length is 3.00 Å. There are a spread of Ag–Te bond distances ranging from 2.83–3.05 Å. The Ag–Br bond length is 2.78 Å. In the fifth Ag+1.22+ site, Ag+1.22+ is bonded in a 1-coordinate geometry to one Ag+1.22+, three Te2-, and one Br1- atom. The Ag–Ag bond length is 2.94 Å. There are a spread of Ag–Te bond distances ranging from 2.83–3.02 Å. The Ag–Br bond length is 2.74 Å. In the sixth Ag+1.22+ site, Ag+1.22+ is bonded in a 4-coordinate geometry to four Ag+1.22+, three Te2-, and one Br1- atom. There are one shorter (2.88 Å) and one longer (2.93 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.89–2.92 Å. The Ag–Br bond length is 3.15 Å. In the seventh Ag+1.22+ site, Ag+1.22+ is bonded in a 4-coordinate geometry to two Ag+1.22+, one Te2-, and three Br1- atoms. The Ag–Ag bond length is 2.92 Å. The Ag–Te bond length is 2.78 Å. There are a spread of Ag–Br bond distances ranging from 2.74–2.87 Å. In the eighth Ag+1.22+ site, Ag+1.22+ is bonded in a 2-coordinate geometry to four Ag+1.22+, three Te2-, and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.86–3.26 Å. The Ag–Br bond length is 2.99 Å. In the ninth Ag+1.22+ site, Ag+1.22+ is bonded in a 1-coordinate geometry to two Te2- and three Br1- atoms. There are one shorter (2.78 Å) and one longer (2.88 Å) Ag–Te bond lengths. There are one shorter (2.73 Å) and two longer (3.19 Å) Ag–Br bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag+1.22+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ag+1.22+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag+1.22+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag+1.22+ 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 Ag+1.22+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to five Ag+1.22+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ag+1.22+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMo3Br7 by Materials Project

RbMo3Br7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.50–3.70 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.43–3.95 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.62–2.68 Å. In the second Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are three shorter (2.62 Å) and two longer (2.63 Å) Mo–Br bond lengths. In the third Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.62–2.65 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.61–2.65 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are two shorter (2.62 Å) and three longer (2.63 Å) Mo–Br bond lengths. In the sixth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.62–2.68 Å. There are fourteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo2+ atom. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to one Rb1+ and three Mo2+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Mo2+ atom. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to one Rb1+ and three Mo2+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mo2+ atom. In the eighth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mo2+ atom. In the ninth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the tenth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the eleventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Mo2+ atom. In the twelfth Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the thirteenth Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the fourteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi9AuBr9 by Materials Project

AuBi9Br9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AuBi9Br9 sheet oriented in the (1, 0, 2) direction. Au1- is bonded in a distorted pentagonal pyramidal geometry to six Bi+1.11+ atoms. There are a spread of Au–Bi bond distances ranging from 2.87–2.93 Å. There are nine inequivalent Bi+1.11+ sites. In the first Bi+1.11+ site, Bi+1.11+ is bonded in a distorted T-shaped geometry to one Au1- and two Br1- atoms. There are one shorter (3.40 Å) and one longer (3.45 Å) Bi–Br bond lengths. In the second Bi+1.11+ site, Bi+1.11+ is bonded in a 3-coordinate geometry to one Au1- and two Br1- atoms. There are one shorter (3.39 Å) and one longer (3.54 Å) Bi–Br bond lengths. In the third Bi+1.11+ site, Bi+1.11+ is bonded in a single-bond geometry to one Au1- atom. In the fourth Bi+1.11+ site, Bi+1.11+ is bonded in a distorted T-shaped geometry to one Au1- and two Br1- atoms. There are one shorter (3.42 Å) and one longer (3.43 Å) Bi–Br bond lengths. In the fifth Bi+1.11+ site, Bi+1.11+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.87–3.06 Å. In the sixth Bi+1.11+ site, Bi+1.11+ is bonded in a 2-coordinate geometry to one Au1- and one Br1- atom. The Bi–Br bond length is 3.41 Å. In the seventh Bi+1.11+ site, Bi+1.11+ is bonded in a 3-coordinate geometry to one Au1- and two Br1- atoms. There are one shorter (3.41 Å) and one longer (3.43 Å) Bi–Br bond lengths. In the eighth Bi+1.11+ site, Bi+1.11+ is bonded in a distorted square co-planar geometry to four Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.83–3.20 Å. In the ninth Bi+1.11+ site, Bi+1.11+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.85–3.09 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.11+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Bi+1.11+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Bi+1.11+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Bi+1.11+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Bi+1.11+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Bi+1.11+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.11+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Bi+1.11+ atoms. In the ninth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2P3Pb2BrO15 by Materials Project

Mo2Pb2P3O15Br crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.19 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.69–2.25 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.57–3.02 Å. Both Pb–Br bond lengths are 3.36 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.58–3.17 Å. Both Pb–Br bond lengths are 3.37 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.37–2.94 Å. The Pb–Br bond length is 3.05 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one Br1- atom. The O–Br bond length is 3.55 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+, one P5+, and one Br1- atom. The O–Br bond length is 3.57 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, one Pb2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, one Pb2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+, one P5+, and one Br1- atom. The O–Br bond length is 3.55 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one Br1- atom. The O–Br bond length is 3.24 Å. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+, one Pb2+, and one Br1- atom. The O–Br bond length is 3.53 Å. Br1- is bonded in a 1-coordinate geometry to three Pb2+ and five O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaBr9 by Materials Project

Sr3LaBr9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven Br1- atoms to form distorted SrBr7 pentagonal bipyramids that share corners with two equivalent SrBr7 pentagonal bipyramids, corners with two equivalent LaBr7 pentagonal bipyramids, and edges with three SrBr7 pentagonal bipyramids. There are a spread of Sr–Br bond distances ranging from 3.09–3.30 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.05–3.37 Å. In the third Sr2+ site, Sr2+ is bonded to seven Br1- atoms to form distorted SrBr7 pentagonal bipyramids that share corners with two equivalent SrBr7 pentagonal bipyramids, corners with two equivalent LaBr7 pentagonal bipyramids, an edgeedge with one SrBr7 pentagonal bipyramid, and edges with two equivalent LaBr7 pentagonal bipyramids. There are a spread of Sr–Br bond distances ranging from 3.08–3.29 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.08–3.52 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.06–3.39 Å. In the sixth Sr2+ site, Sr2+ is bonded to seven Br1- atoms to form distorted SrBr7 pentagonal bipyramids that share corners with four SrBr7 pentagonal bipyramids, an edgeedge with one LaBr7 pentagonal bipyramid, and edges with two equivalent SrBr7 pentagonal bipyramids. There are a spread of Sr–Br bond distances ranging from 3.06–3.38 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 2.96–3.24 Å. In the second La3+ site, La3+ is bonded to seven Br1- atoms to form distorted LaBr7 pentagonal bipyramids that share corners with four SrBr7 pentagonal bipyramids and edges with three SrBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 3.00–3.18 Å. There are eighteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing BrSr3La tetrahedra. In the second Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing BrSr3La tetrahedra. In the third Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing BrSr3La tetrahedra. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a trigonal planar geometry to two Sr2+ and one La3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the eighth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom. In the ninth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the tenth Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing BrSr3La tetrahedra. In the eleventh Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing BrSr3La tetrahedra. In the twelfth Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing BrSr3La tetrahedra. In the thirteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms. In the fourteenth Br1- site, Br1- is bonded in a trigonal planar geometry to three Sr2+ atoms. In the fifteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Sr2+ atoms. In the sixteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the seventeenth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom. In the eighteenth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to two Sr2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3LaBr9 by Materials Project

Ba3LaBr9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted BaBr7 pentagonal bipyramids that share corners with two equivalent LaBr7 pentagonal bipyramids and an edgeedge with one BaBr7 pentagonal bipyramid. There are a spread of Ba–Br bond distances ranging from 3.24–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.51 Å. In the third Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted BaBr7 pentagonal bipyramids that share corners with two equivalent LaBr7 pentagonal bipyramids, an edgeedge with one BaBr7 pentagonal bipyramid, and edges with two equivalent LaBr7 pentagonal bipyramids. There are a spread of Ba–Br bond distances ranging from 3.20–3.40 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.22–3.59 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.21–3.51 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.19–3.51 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 2.97–3.24 Å. In the second La3+ site, La3+ is bonded to seven Br1- atoms to form distorted LaBr7 pentagonal bipyramids that share corners with four BaBr7 pentagonal bipyramids and edges with two equivalent BaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 3.00–3.20 Å. There are eighteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form a mixture of edge and corner-sharing BrBa3La tetrahedra. In the second Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrBa3La tetrahedra. In the third Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrBa3La tetrahedra. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the eighth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the ninth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the tenth Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrBa3La tetrahedra. In the eleventh Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrBa3La tetrahedra. In the twelfth Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrBa3La tetrahedra. In the thirteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the fourteenth Br1- site, Br1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the fifteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the sixteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the seventeenth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the eighteenth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to two Ba2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3B(BrO)3 by Materials Project

Ba3BO3Br3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.95 Å. There are a spread of Ba–Br bond distances ranging from 3.37–3.69 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.92 Å. There are a spread of Ba–Br bond distances ranging from 3.49–3.63 Å. In the third Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.79 Å. There are a spread of Ba–Br bond distances ranging from 3.44–3.90 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two O2- and seven Br1- atoms. There are one shorter (2.63 Å) and one longer (2.71 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.32–3.84 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two O2- and six Br1- atoms. There are one shorter (2.67 Å) and one longer (2.70 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.38–3.78 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to three O2- and five Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.64–2.71 Å. There are a spread of Ba–Br bond distances ranging from 3.35–3.76 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one B3+, and one Br1- atom. The O–Br bond length is 3.56 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+, one B3+, and one Br1- atom. The O–Br bond length is 3.58 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted octahedral geometry to six Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to six Ba2+ and two O2- atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the seventh Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtRhBr6N5Cl by Materials Project

(Pt)2RhN5Br5ClRhN5Br3Cl(Br)4 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules, four platinum molecules, two RhN5Br3Cl clusters, and two RhN5Br5Cl clusters. In each RhN5Br3Cl cluster, Rh4+ is bonded in a distorted octahedral geometry to five N3- and one Cl1- atom. There are a spread of Rh–N bond distances ranging from 1.88–2.08 Å. The Rh–Cl bond length is 2.45 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted L-shaped geometry to one Rh4+ and one Br1+ atom. The N–Br bond length is 1.81 Å. In the second N3- site, N3- is bonded in a distorted L-shaped geometry to one Rh4+ and one Br1+ atom. The N–Br bond length is 1.89 Å. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Rh4+ and one Br1+ atom. The N–Br bond length is 1.82 Å. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in an L-shaped geometry to two equivalent N3- atoms. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one N3- atom. In the third Br1+ site, Br1+ is bonded in an L-shaped geometry to two equivalent N3- atoms. Cl1- is bonded in a distorted single-bond geometry to one Rh4+ atom. In each RhN5Br5Cl cluster, Rh4+ is bonded in a distorted octahedral geometry to five N3- and one Cl1- atom. There are a spread of Rh–N bond distances ranging from 1.84–2.26 Å. The Rh–Cl bond length is 2.45 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Rh4+ and two equivalent Br1+ atoms. Both N–Br bond lengths are 1.97 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Rh4+ and two equivalent Br1+ atoms. Both N–Br bond lengths are 1.95 Å. In the third N3- site, N3- is bonded in a distorted single-bond geometry to one Rh4+ and one Br1+ atom. The N–Br bond length is 2.33 Å. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to one Rh4+ and one Br1+ atom. The N–Br bond length is 1.96 Å. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one N3- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one N3- atom. In the third Br1+ site, Br1+ is bonded in a 1-coordinate geometry to two N3- atoms. Cl1- is bonded in a single-bond geometry to one Rh4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag5Te2Br by Materials Project

Ag5Te2Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te2-, and two Br1- atoms. The Ag–Ag bond length is 2.93 Å. There are one shorter (2.80 Å) and one longer (2.85 Å) Ag–Te bond lengths. There are one shorter (2.83 Å) and one longer (3.06 Å) Ag–Br bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te2-, and two Br1- atoms. The Ag–Ag bond length is 2.93 Å. There are one shorter (2.81 Å) and one longer (2.85 Å) Ag–Te bond lengths. There are one shorter (2.83 Å) and one longer (3.05 Å) Ag–Br bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to six Ag1+ and three Te2- atoms. There are two shorter (2.94 Å) and two longer (2.99 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.85–3.01 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te2-, and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.88–3.40 Å. The Ag–Br bond length is 2.88 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te2-, and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.88–3.42 Å. The Ag–Br bond length is 2.88 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te2-, and one Br1- atom. The Ag–Ag bond length is 3.11 Å. There are one shorter (2.82 Å) and one longer (2.83 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.88 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to four Ag1+ and four Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 3.03–3.10 Å. There are a spread of Ag–Te bond distances ranging from 2.86–3.17 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te2-, and one Br1- atom. There are one shorter (2.82 Å) and one longer (2.83 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.89 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, three Te2-, and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.78–2.95 Å. The Ag–Br bond length is 3.06 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, three Te2-, and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.78–2.95 Å. The Ag–Br bond length is 3.06 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te15W2(Br6O)2 by Materials Project

(WOBr4)2(Te)9(Te2Br)2(TeBr)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of nine tellurium molecules; one Te2Br ribbon oriented in the (1, 0, 0) direction; one TeBr ribbon oriented in the (1, 0, 0) direction; and one WOBr4 ribbon oriented in the (1, 0, 0) direction. In the Te2Br ribbon, there are four inequivalent Te+0.40+ sites. In the first Te+0.40+ site, Te+0.40+ is bonded in an L-shaped geometry to two Br1- atoms. Both Te–Br bond lengths are 3.10 Å. In the second Te+0.40+ site, Te+0.40+ is bonded in a distorted L-shaped geometry to two Br1- atoms. Both Te–Br bond lengths are 3.14 Å. In the third Te+0.40+ site, Te+0.40+ is bonded in an L-shaped geometry to two Br1- atoms. There are one shorter (3.20 Å) and one longer (3.21 Å) Te–Br bond lengths. In the fourth Te+0.40+ site, Te+0.40+ is bonded in a distorted L-shaped geometry to two Br1- atoms. There are one shorter (3.12 Å) and one longer (3.13 Å) Te–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted square co-planar geometry to four Te+0.40+ atoms. In the second Br1- site, Br1- is bonded in a distorted square co-planar geometry to four Te+0.40+ atoms. In the TeBr ribbon, there are two inequivalent Te+0.40+ sites. In the first Te+0.40+ site, Te+0.40+ is bonded in an L-shaped geometry to two Br1- atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) Te–Br bond lengths. In the second Te+0.40+ site, Te+0.40+ is bonded in an L-shaped geometry to two Br1- atoms. Both Te–Br bond lengths are 2.95 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Te+0.40+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Te+0.40+ atoms. In the WOBr4 ribbon, there are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to two O2- and four Br1- atoms to form distorted corner-sharing WBr4O2 octahedra. The corner-sharing octahedral tilt angles are 1°. There is one shorter (1.86 Å) and one longer (2.10 Å) W–O bond length. There are a spread of W–Br bond distances ranging from 2.56–2.58 Å. In the second W5+ site, W5+ is bonded to two O2- and four Br1- atoms to form distorted corner-sharing WBr4O2 octahedra. The corner-sharing octahedral tilt angles are 1°. There is one shorter (1.85 Å) and one longer (2.12 Å) W–O bond length. There are a spread of W–Br bond distances ranging from 2.54–2.59 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W5+ atoms. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr8Br13N3O by Materials Project

Pr8N3OBr13 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two N3- and five Br1- atoms. There are one shorter (2.36 Å) and one longer (2.39 Å) Pr–N bond lengths. There are a spread of Pr–Br bond distances ranging from 2.92–3.27 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one N3-, one O2-, and five Br1- atoms. The Pr–N bond length is 2.33 Å. The Pr–O bond length is 2.42 Å. There are a spread of Pr–Br bond distances ranging from 2.91–3.21 Å. In the third Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and five Br1- atoms. The Pr–N bond length is 2.31 Å. The Pr–O bond length is 2.39 Å. There are a spread of Pr–Br bond distances ranging from 3.04–3.24 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and five Br1- atoms. The Pr–N bond length is 2.30 Å. The Pr–O bond length is 2.40 Å. There are a spread of Pr–Br bond distances ranging from 3.03–3.33 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and six Br1- atoms. There are one shorter (2.34 Å) and one longer (2.40 Å) Pr–N bond lengths. There are a spread of Pr–Br bond distances ranging from 3.08–3.41 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and six Br1- atoms. There are one shorter (2.33 Å) and one longer (2.44 Å) Pr–N bond lengths. There are a spread of Pr–Br bond distances ranging from 3.08–3.41 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and five Br1- atoms. The Pr–N bond length is 2.30 Å. The Pr–O bond length is 2.43 Å. There are a spread of Pr–Br bond distances ranging from 2.94–3.36 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and five Br1- atoms. There are one shorter (2.32 Å) and one longer (2.40 Å) Pr–N bond lengths. There are a spread of Pr–Br bond distances ranging from 2.96–3.43 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share an edgeedge with one NPr4 tetrahedra and an edgeedge with one OPr4 tetrahedra. In the second N3- site, N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share an edgeedge with one NPr4 tetrahedra and an edgeedge with one OPr4 tetrahedra. In the third N3- site, N3- is bonded to four Pr3+ atoms to form edge-sharing NPr4 tetrahedra. O2- is bonded to four Pr3+ atoms to form distorted OPr4 tetrahedra that share edges with two NPr4 tetrahedra. There are thirteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the ninth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the tenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the twelfth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the thirteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsBrKr2OF12 by Materials Project

Kr2OBrF6AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four Kr2OBrF6 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.82 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each Kr2OBrF6 cluster, there are two inequivalent Kr sites. In the first Kr site, Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.89 Å) and one longer (2.00 Å) Kr–F bond length. In the second Kr site, Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.90 Å) and one longer (1.99 Å) Kr–F bond length. O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.59 Å. Br is bonded in a 5-coordinate geometry to one O and four F atoms. There are a spread of Br–F bond distances ranging from 1.79–2.37 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Kr atom. In the second F site, F is bonded in a single-bond geometry to one Kr atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Kr and one Br atom. In the fourth F site, F is bonded in a single-bond geometry to one Br atom. In the fifth F site, F is bonded in a single-bond geometry to one Br atom. In the sixth F site, F is bonded in a distorted bent 120 degrees geometry to one Kr and one Br atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSnBr3 by Materials Project

InSnBr3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 8-coordinate geometry to six Br1- atoms. There are a spread of In–Br bond distances ranging from 3.42–3.50 Å. In the second In1+ site, In1+ is bonded in a 2-coordinate geometry to eight Br1- atoms. There are a spread of In–Br bond distances ranging from 3.01–3.52 Å. In the third In1+ site, In1+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.09–3.43 Å. There are five inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.92–3.29 Å. In the second Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.98–3.25 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.77–3.17 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sn–Br bond distances ranging from 3.19–3.25 Å. In the fifth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are two shorter (2.81 Å) and two longer (3.20 Å) Sn–Br bond lengths. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one In1+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded to two equivalent In1+ and two Sn2+ atoms to form distorted edge-sharing BrIn2Sn2 tetrahedra. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the fourth Br1- site, Br1- is bonded in a T-shaped geometry to two equivalent In1+ and one Sn2+ atom. In the fifth Br1- site, Br1- is bonded in a T-shaped geometry to two equivalent In1+ and one Sn2+ atom. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to two In1+ and two Sn2+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to one In1+ and three Sn2+ atoms. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to two In1+ and two Sn2+ atoms. In the ninth Br1- site, Br1- is bonded in a 2-coordinate geometry to two In1+ and two Sn2+ atoms.

36 MATERIALS SCIENCE↗