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DOE OSTI2020

Materials Data on La5C2Br9 by Materials Project

La5C2Br9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to two C3- and six Br1- atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) La–C bond lengths. There are a spread of La–Br bond distances ranging from 3.08–3.35 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two C3- and seven Br1- atoms. There are one shorter (2.45 Å) and one longer (2.56 Å) La–C bond lengths. There are a spread of La–Br bond distances ranging from 2.94–3.37 Å. In the third La3+ site, La3+ is bonded in a 5-coordinate geometry to one C3- and four Br1- atoms. The La–C bond length is 2.36 Å. There are a spread of La–Br bond distances ranging from 2.98–3.20 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to one C3- and six Br1- atoms. The La–C bond length is 2.30 Å. There are a spread of La–Br bond distances ranging from 3.11–3.54 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four La3+ and one C3- atom. The C–C bond length is 1.47 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four La3+ and one C3- atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted see-saw-like geometry to four La3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two La3+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3(SBr)2 by Materials Project

Hg3(SBr)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two S2- and three Br1- atoms. Both Hg–S bond lengths are 2.46 Å. There are a spread of Hg–Br bond distances ranging from 2.94–3.58 Å. In the second Hg2+ site, Hg2+ is bonded to two S2- and four Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, a cornercorner with one HgS2Br3 square pyramid, edges with four equivalent HgS2Br4 octahedra, and an edgeedge with one HgS2Br3 square pyramid. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.43 Å) and one longer (2.44 Å) Hg–S bond lengths. There are a spread of Hg–Br bond distances ranging from 3.21–3.48 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent S2- and three Br1- atoms to form a mixture of distorted edge and corner-sharing HgS2Br3 square pyramids. The corner-sharing octahedral tilt angles are 64°. Both Hg–S bond lengths are 2.46 Å. There are a spread of Hg–Br bond distances ranging from 2.94–3.38 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Hg–S bond lengths are 2.45 Å. There are a spread of Hg–Br bond distances ranging from 3.01–3.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the third Br1- site, Br1- is bonded in a distorted square co-planar geometry to four equivalent Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted body-centered cubic geometry to eight Hg2+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Te4MoBr by Materials Project

MoTe4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mo3+ is bonded in a 8-coordinate geometry to eight Te+0.50- atoms. There are a spread of Mo–Te bond distances ranging from 2.75–2.90 Å. There are four inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a 1-coordinate geometry to two equivalent Mo3+, one Te+0.50-, and three equivalent Br1- atoms. The Te–Te bond length is 2.83 Å. There are a spread of Te–Br bond distances ranging from 2.98–4.06 Å. In the second Te+0.50- site, Te+0.50- is bonded in a 5-coordinate geometry to two equivalent Mo3+, one Te+0.50-, and two equivalent Br1- atoms. There are one shorter (3.81 Å) and one longer (4.06 Å) Te–Br bond lengths. In the third Te+0.50- site, Te+0.50- is bonded in a 5-coordinate geometry to two equivalent Mo3+, one Te+0.50-, and two equivalent Br1- atoms. The Te–Te bond length is 2.71 Å. There are one shorter (3.58 Å) and one longer (4.22 Å) Te–Br bond lengths. In the fourth Te+0.50- site, Te+0.50- is bonded in a 1-coordinate geometry to two equivalent Mo3+, one Te+0.50-, and three equivalent Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.30–4.15 Å. Br1- is bonded in a 2-coordinate geometry to ten Te+0.50- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on AgW3Br7 by Materials Project

W3AgBr7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are four shorter (2.65 Å) and one longer (2.66 Å) W–Br bond lengths. In the second W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are three shorter (2.65 Å) and two longer (2.66 Å) W–Br bond lengths. In the third W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are three shorter (2.65 Å) and two longer (2.66 Å) W–Br bond lengths. Ag1+ is bonded in a distorted trigonal planar geometry to four Br1- atoms. There are a spread of Ag–Br bond distances ranging from 2.63–3.62 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to three W2+ atoms. In the second Br1- site, Br1- is bonded in a 8-coordinate geometry to three W2+ atoms. In the third Br1- site, Br1- is bonded in a bent 120 degrees geometry to one W2+ and one Ag1+ atom. In the fourth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one W2+ and one Ag1+ atom. In the fifth Br1- site, Br1- is bonded in a water-like geometry to one W2+ and one Ag1+ atom. In the sixth Br1- site, Br1- is bonded in a 8-coordinate geometry to three W2+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to three W2+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Pb7(BrF6)2 by Materials Project

Pb7F12Br2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Pb–Br bond lengths are 3.28 Å. There are a spread of Pb–F bond distances ranging from 2.44–3.08 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Pb–Br bond lengths are 3.35 Å. There are a spread of Pb–F bond distances ranging from 2.46–2.78 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.51 Å) and six longer (2.78 Å) Pb–F bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to six equivalent Pb2+ and twelve F1- atoms. There are a spread of Br–F bond distances ranging from 3.50–3.61 Å. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to six equivalent Pb2+ and nine F1- atoms. There are six shorter (3.43 Å) and three longer (3.53 Å) Br–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ and three Br1- atoms to form a mixture of distorted corner, edge, and face-sharing FPb4Br3 tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to five Pb2+ atoms. In the third F1- site, F1- is bonded to four Pb2+ and three Br1- atoms to form a mixture of distorted corner, edge, and face-sharing FPb4Br3 tetrahedra. In the fourth F1- site, F1- is bonded to four Pb2+ and one Br1- atom to form a mixture of corner, edge, and face-sharing FPb4Br tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Tl3PdBr5 by Materials Project

PdTl3Br5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pd2+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Pd–Br bond distances ranging from 2.46–2.48 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.16–3.90 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.27–3.94 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.36–4.03 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Pd2+ and five Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to one Pd2+ and four Tl1+ atoms. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Pd2+ and five Tl1+ atoms. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to one Pd2+ and five Tl1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ag3SBr by Materials Project

Ag3SBr crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent Br1- atoms. Both Ag–S bond lengths are 2.49 Å. Both Ag–Br bond lengths are 3.09 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent Br1- atoms. There are one shorter (2.53 Å) and one longer (2.58 Å) Ag–S bond lengths. Both Ag–Br bond lengths are 3.03 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent Br1- atoms. Both Ag–S bond lengths are 2.52 Å. Both Ag–Br bond lengths are 3.11 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted tetrahedral geometry to two equivalent S2- and two equivalent Br1- atoms. Both Ag–S bond lengths are 2.52 Å. Both Ag–Br bond lengths are 3.01 Å. S2- is bonded to six Ag1+ atoms to form corner-sharing SAg6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. Br1- is bonded in a 6-coordinate geometry to six Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Br3N by Materials Project

Gd2NBr3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two N3- and four Br1- atoms. There are one shorter (2.24 Å) and one longer (2.29 Å) Gd–N bond lengths. There are a spread of Gd–Br bond distances ranging from 2.84–3.33 Å. In the second Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Br1- atoms. There are one shorter (2.25 Å) and one longer (2.30 Å) Gd–N bond lengths. There are a spread of Gd–Br bond distances ranging from 2.95–3.17 Å. In the third Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to two N3- and four Br1- atoms. There are one shorter (2.26 Å) and one longer (2.29 Å) Gd–N bond lengths. There are a spread of Gd–Br bond distances ranging from 2.86–3.20 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Br1- atoms. There are one shorter (2.24 Å) and one longer (2.27 Å) Gd–N bond lengths. There are a spread of Gd–Br bond distances ranging from 2.98–3.36 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Gd3+ atoms to form edge-sharing NGd4 tetrahedra. In the second N3- site, N3- is bonded to four Gd3+ atoms to form edge-sharing NGd4 tetrahedra. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Gd3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4B4Br5 by Materials Project

La4B4Br5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to four B+1.50- and five Br1- atoms. There are a spread of La–B bond distances ranging from 2.64–2.84 Å. There are a spread of La–Br bond distances ranging from 3.08–3.36 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to four B+1.50- and four Br1- atoms. There are two shorter (2.67 Å) and two longer (2.68 Å) La–B bond lengths. There are a spread of La–Br bond distances ranging from 3.08–3.29 Å. In the third La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to four B+1.50- and five Br1- atoms. There are a spread of La–B bond distances ranging from 2.64–2.83 Å. There are a spread of La–Br bond distances ranging from 3.10–3.27 Å. In the fourth La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to four B+1.50- and four Br1- atoms. All La–B bond lengths are 2.68 Å. There are a spread of La–Br bond distances ranging from 3.23–3.38 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to four La+2.75+ and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.60–1.68 Å. In the second B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to four La+2.75+ and three B+1.50- atoms. The B–B bond length is 1.96 Å. In the third B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to four La+2.75+ and three B+1.50- atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three La+2.75+ atoms. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La+2.75+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three La+2.75+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La+2.75+ atoms. In the fifth Br1- site, Br1- is bonded in a square co-planar geometry to four equivalent La+2.75+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted square co-planar geometry to four equivalent La+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge2S3Br2 by Materials Project

Ge2S3Br2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Ge2S3Br2 clusters. there are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to three S2- and one Br1- atom to form corner-sharing GeS3Br tetrahedra. All Ge–S bond lengths are 2.24 Å. The Ge–Br bond length is 2.31 Å. In the second Ge4+ site, Ge4+ is bonded to three S2- and one Br1- atom to form corner-sharing GeS3Br tetrahedra. There are two shorter (2.24 Å) and one longer (2.25 Å) Ge–S bond lengths. The Ge–Br bond length is 2.31 Å. In the third Ge4+ site, Ge4+ is bonded to three S2- and one Br1- atom to form corner-sharing GeS3Br tetrahedra. There are two shorter (2.24 Å) and one longer (2.25 Å) Ge–S bond lengths. The Ge–Br bond length is 2.31 Å. In the fourth Ge4+ site, Ge4+ is bonded to three S2- and one Br1- atom to form corner-sharing GeS3Br tetrahedra. All Ge–S bond lengths are 2.24 Å. The Ge–Br bond length is 2.31 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeTeBr7 by Materials Project

FeTeBr7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one FeTeBr7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four Br1- atoms to form FeBr4 tetrahedra that share corners with three TeBr6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Fe–Br bond distances ranging from 2.31–2.39 Å. In the second Fe3+ site, Fe3+ is bonded to four Br1- atoms to form FeBr4 tetrahedra that share corners with three TeBr6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are one shorter (2.31 Å) and three longer (2.38 Å) Fe–Br bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Br1- atoms to form TeBr6 octahedra that share corners with three FeBr4 tetrahedra. There are a spread of Te–Br bond distances ranging from 2.52–3.20 Å. In the second Te4+ site, Te4+ is bonded to six Br1- atoms to form TeBr6 octahedra that share corners with three FeBr4 tetrahedra. There are a spread of Te–Br bond distances ranging from 2.52–3.19 Å. There are fourteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the third Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to 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 single-bond geometry to one Te4+ atom. In the eighth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the ninth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the tenth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the eleventh Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the twelfth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the thirteenth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fourteenth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg7(P2Br3)2 by Materials Project

Hg7(P2Br3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg+1.43+ sites. In the first Hg+1.43+ site, Hg+1.43+ is bonded in a distorted square co-planar geometry to two equivalent P1- and two equivalent Br1- atoms. Both Hg–P bond lengths are 2.49 Å. Both Hg–Br bond lengths are 3.36 Å. In the second Hg+1.43+ site, Hg+1.43+ is bonded to two P1- and four Br1- atoms to form distorted HgP2Br4 pentagonal pyramids that share corners with two equivalent HgP2Br4 pentagonal pyramids, corners with two PHg3P tetrahedra, and an edgeedge with one HgP2Br4 pentagonal pyramid. There are one shorter (2.50 Å) and one longer (2.51 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.18–3.40 Å. In the third Hg+1.43+ site, Hg+1.43+ is bonded in a 5-coordinate geometry to two equivalent P1- and three Br1- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 2.99–3.32 Å. In the fourth Hg+1.43+ site, Hg+1.43+ is bonded in a 4-coordinate geometry to one P1- and four Br1- atoms. The Hg–P bond length is 2.48 Å. There are a spread of Hg–Br bond distances ranging from 2.63–3.63 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to three Hg+1.43+ and one P1- atom to form PHg3P tetrahedra that share a cornercorner with one HgP2Br4 pentagonal pyramid and corners with two PHg3P tetrahedra. The P–P bond length is 2.21 Å. In the second P1- site, P1- is bonded to three Hg+1.43+ and one P1- atom to form PHg3P tetrahedra that share a cornercorner with one HgP2Br4 pentagonal pyramid and corners with three PHg3P tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg+1.43+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg+1.43+ atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to three Hg+1.43+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Br3N(O2F5)2 by Materials Project

NO2(OBrF3)2BrF4 is beta Plutonium-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of four hydroxylamine, n-hydroxy- molecules; four BrF4 clusters; and eight OBrF3 clusters. In two of the BrF4 clusters, Br5+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Br–F bond distances ranging from 1.83–2.13 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Br5+ atom. In two of the BrF4 clusters, Br5+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.87 Å) and two longer (2.02 Å) Br–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In each OBrF3 cluster, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.60 Å. Br5+ is bonded in a see-saw-like geometry to one O2- and three F1- atoms. There are a spread of Br–F bond distances ranging from 1.82–1.90 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6S4BrN3 by Materials Project

Pr6N3S4Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3-, four S2-, and one Br1- atom. There are one shorter (2.39 Å) and one longer (2.47 Å) Pr–N bond lengths. There are two shorter (2.83 Å) and two longer (3.05 Å) Pr–S bond lengths. The Pr–Br bond length is 3.53 Å. In the second Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one N3-, four S2-, and one Br1- atom. The Pr–N bond length is 2.23 Å. There are two shorter (2.88 Å) and two longer (2.96 Å) Pr–S bond lengths. The Pr–Br bond length is 3.17 Å. In the third Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3-, three S2-, and two equivalent Br1- atoms. Both Pr–N bond lengths are 2.40 Å. There are one shorter (3.06 Å) and two longer (3.07 Å) Pr–S bond lengths. Both Pr–Br bond lengths are 3.15 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to three equivalent N3-, three S2-, and one Br1- atom. There are one shorter (2.37 Å) and two longer (2.45 Å) Pr–N bond lengths. There are two shorter (3.02 Å) and one longer (3.19 Å) Pr–S bond lengths. The Pr–Br bond length is 3.24 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both Pr–N bond lengths are 2.42 Å. There are a spread of Pr–S bond distances ranging from 2.81–3.33 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to two N3- and four S2- atoms. There are one shorter (2.35 Å) and one longer (2.38 Å) Pr–N bond lengths. There are two shorter (2.95 Å) and two longer (2.96 Å) Pr–S bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with eight SPr6 octahedra, corners with two equivalent NPr4 tetrahedra, an edgeedge with one SPr6 octahedra, an edgeedge with one NPr4 tetrahedra, and edges with two equivalent SPr5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 25–69°. In the second N3- site, N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with two equivalent NPr4 tetrahedra, corners with two equivalent SPr5 trigonal bipyramids, edges with four equivalent SPr6 octahedra, and an edgeedge with one NPr4 tetrahedra. In the third N3- site, N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share a cornercorner with one SPr6 octahedra, corners with two equivalent NPr4 tetrahedra, corners with four equivalent SPr5 trigonal bipyramids, edges with two equivalent SPr6 octahedra, edges with two equivalent NPr4 tetrahedra, and an edgeedge with one SPr5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six Pr3+ atoms to form distorted SPr6 octahedra that share corners with two equivalent SPr6 octahedra, corners with four equivalent NPr4 tetrahedra, corners with two equivalent SPr5 trigonal bipyramids, edges with two equivalent SPr6 octahedra, edges with four equivalent NPr4 tetrahedra, and an edgeedge with one SPr5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 35°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the third S2- site, S2- is bonded to five Pr3+ atoms to form distorted SPr5 trigonal bipyramids that share corners with three SPr6 octahedra, corners with six NPr4 tetrahedra, edges with three SPr6 octahedra, edges with three NPr4 tetrahedra, and edges with two equivalent SPr5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–39°. In the fourth S2- site, S2- is bonded to six Pr3+ atoms to form distorted SPr6 octahedra that share corners with five NPr4 tetrahedra, a cornercorner with one SPr5 trigonal bipyramid, edges with four equivalent SPr6 octahedra, edges with three NPr4 tetrahedra, and edges with two equivalent SPr5 trigonal bipyramids. Br1- is bonded in a 5-coordinate geometry to five Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuHgSBr by Materials Project

CuHgSBr crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent S2- and two Br1- atoms to form distorted CuS2Br2 trigonal pyramids that share corners with two equivalent HgS2Br4 octahedra, corners with two equivalent CuS2Br2 trigonal pyramids, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one CuS2Br2 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Both Cu–S bond lengths are 2.25 Å. There are one shorter (2.43 Å) and one longer (3.27 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded to two equivalent S2- and two Br1- atoms to form CuS2Br2 tetrahedra that share corners with two equivalent HgS2Br4 octahedra, corners with two equivalent CuS2Br2 tetrahedra, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one CuS2Br2 trigonal pyramid. The corner-sharing octahedral tilt angles are 57°. Both Cu–S bond lengths are 2.27 Å. There are one shorter (2.49 Å) and one longer (2.69 Å) Cu–Br bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two S2- and four equivalent Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with two equivalent CuS2Br2 tetrahedra, corners with two equivalent CuS2Br2 trigonal pyramids, edges with four equivalent HgS2Br4 octahedra, edges with two equivalent CuS2Br2 tetrahedra, and edges with two equivalent CuS2Br2 trigonal pyramids. The corner-sharing octahedral tilt angles are 16°. There are one shorter (2.44 Å) and one longer (2.45 Å) Hg–S bond lengths. There are two shorter (3.21 Å) and two longer (3.39 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two S2- and two equivalent Br1- atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Hg–S bond lengths. Both Hg–Br bond lengths are 3.15 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SCu2Hg2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SCu2Hg2 trigonal pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two Cu1+ and two equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two Cu1+ and four equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2OsCBr5O by Materials Project

K2OsCOBr5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of K–Br bond distances ranging from 3.54–4.03 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of K–Br bond distances ranging from 3.54–4.00 Å. Os1+ is bonded in a distorted square pyramidal geometry to five Br1- atoms. There are a spread of Os–Br bond distances ranging from 2.52–2.64 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. O2- is bonded in a single-bond geometry to one C4+ and two Br1- atoms. There are one shorter (3.47 Å) and one longer (3.51 Å) O–Br bond lengths. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four K1+, one Os1+, and one O2- atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four K1+ and one Os1+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four K1+, one Os1+, and one O2- atom. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to four K1+ and one Os1+ atom. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to four K1+ and one Os1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2HgC2S2(BrN)2 by Materials Project

K2HgC2S2(NBr)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to four equivalent N3- and two Br1- atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) K–N bond lengths. There are one shorter (3.30 Å) and one longer (3.33 Å) K–Br bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to three equivalent N3- and three equivalent Br1- atoms. All K–N bond lengths are 2.94 Å. All K–Br bond lengths are 3.35 Å. In the third K1+ site, K1+ is bonded in a hexagonal planar geometry to six equivalent Br1- atoms. All K–Br bond lengths are 3.66 Å. Hg2+ is bonded in a tetrahedral geometry to two equivalent S2- and two Br1- atoms. Both Hg–S bond lengths are 2.60 Å. There are one shorter (2.68 Å) and one longer (2.73 Å) Hg–Br bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one C4+ atom. S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three K1+ and one Hg2+ atom to form edge-sharing BrK3Hg trigonal pyramids. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three K1+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi5BrO7 by Materials Project

Bi5O7Br crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.14–2.70 Å. The Bi–Br bond length is 3.71 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent Br1- atoms. There are two shorter (2.22 Å) and two longer (2.25 Å) Bi–O bond lengths. There are one shorter (3.42 Å) and one longer (3.71 Å) Bi–Br bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.19–2.64 Å. The Bi–Br bond length is 3.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Bi3+ and one Br1- atom. The O–Br bond length is 3.62 Å. Br1- is bonded in a 8-coordinate geometry to six Bi3+ and two equivalent O2- atoms.

36 MATERIALS SCIENCE↗