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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↗
DOE OSTI2020

Materials Data on InTe14(IrBr8)2 by Materials Project

(Ir)2InBr4(Te)7(Te2Br3)2(TeBr2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four iridium molecules, fourteen tellurium molecules, two InBr4 clusters, two Te2Br3 clusters, and two TeBr2 clusters. In each InBr4 cluster, In3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 2.54–2.57 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In each Te2Br3 cluster, there are four inequivalent Te+0.29+ sites. In the first Te+0.29+ site, Te+0.29+ is bonded in a 1-coordinate geometry to one Br1- atom. The Te–Br bond length is 3.39 Å. In the second Te+0.29+ site, Te+0.29+ is bonded in a distorted single-bond geometry to one Br1- atom. The Te–Br bond length is 3.45 Å. In the third Te+0.29+ site, Te+0.29+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.64–2.98 Å. In the fourth Te+0.29+ site, Te+0.29+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.64–2.98 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to three Te+0.29+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Te+0.29+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In each TeBr2 cluster, there are three inequivalent Te+0.29+ sites. In the first Te+0.29+ site, Te+0.29+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.33 Å. In the second Te+0.29+ site, Te+0.29+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are two shorter (2.67 Å) and two longer (2.94 Å) Te–Br bond lengths. In the third Te+0.29+ site, Te+0.29+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.64–3.03 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Te+0.29+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Te+0.29+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg8Br3O4 by Materials Project

Hg8O4Br3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- and two equivalent Br1- atoms. The Hg–O bond length is 2.20 Å. There are one shorter (3.14 Å) and one longer (3.50 Å) Hg–Br bond lengths. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a distorted L-shaped geometry to two equivalent O2- and one Br1- atom. There are one shorter (2.21 Å) and one longer (2.65 Å) Hg–O bond lengths. The Hg–Br bond length is 3.24 Å. In the third Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- and four Br1- atoms. The Hg–O bond length is 2.27 Å. There are a spread of Hg–Br bond distances ranging from 3.16–3.35 Å. In the fourth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- and two Br1- atoms. The Hg–O bond length is 2.19 Å. There are one shorter (3.10 Å) and one longer (3.16 Å) Hg–Br bond lengths. In the fifth Hg+1.38+ site, Hg+1.38+ is bonded in a 2-coordinate geometry to two O2- and three Br1- atoms. There are one shorter (2.27 Å) and one longer (2.59 Å) Hg–O bond lengths. There are a spread of Hg–Br bond distances ranging from 3.44–3.54 Å. In the sixth Hg+1.38+ site, Hg+1.38+ is bonded in a 4-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Hg–O bond distances ranging from 2.15–2.60 Å. There are one shorter (3.33 Å) and one longer (3.36 Å) Hg–Br bond lengths. In the seventh Hg+1.38+ site, Hg+1.38+ is bonded in a linear geometry to two O2- and four Br1- atoms. Both Hg–O bond lengths are 2.08 Å. There are a spread of Hg–Br bond distances ranging from 3.31–3.66 Å. In the eighth Hg+1.38+ site, Hg+1.38+ is bonded in a 5-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Hg–O bond distances ranging from 2.09–2.63 Å. There are one shorter (3.20 Å) and one longer (3.21 Å) Hg–Br bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg+1.38+ atoms to form distorted edge-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded to four Hg+1.38+ atoms to form a mixture of edge and corner-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded to four Hg+1.38+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. In the fourth O2- site, O2- is bonded to four Hg+1.38+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg+1.38+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Hg+1.38+ atoms. In the third Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Hg+1.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Integration of Highly Luminescent Lead Halide Perovskite Nanocrystals on Transparent Lead Halide Nanowire Waveguides through Morphological Transformation and Spontaneous Growth in Water

The integration of highly luminescent CsPbBr 3 quantum dots on nanowire waveguides has enormous potential applications in nanophotonics, optical sensing and quantum communications. On the other hand, CsPb 2 Br 5 nanowires have also attracted a lot of attention due to their unique water stability and controversial luminescent property. Here we first report the growth of CsPbBr 3 nanocrystals on CsPb 2 Br 5 nanowires by simply immersing CsPbBr 3 powder into pure water, CsPbBr 3-γ X γ (X = Cl, I) nanocrystals on CsPb 2 Br 5-γ X γ nanowires are then synthesized for tunable light sources. Systematic structure and morphology studies, including in-situ monitoring, revealed that CsPbBr 3 powder was first converted to CsPb 2 Br 5 microplatelets in water, followed by a morphological transformation from CsPb 2 Br 5 microplatelets to nanowires, which is a kinetic dissolution-recrystallization process controlled by electrolytic dissociation and supersaturation of CsPb 2 Br 5 . CsPbB r3 nanocrystals are spontaneously formed on CsPb 2 Br 5 nanowires when nanowires are collected from the aqueous solution. Raman spectroscopy, combined photoluminescence and SEM imaging confirm that the bright emission originates from CsPbBr 3-γ X γ nanocrystals while CsPb 2 Br 5-γ X γ nanowires are transparent waveguides. In conclusion, the intimate integration of nanoscale light sources with a nanowire waveguide is demonstrated through the observation of the wave guiding of light from nanocrystals and Fabry-Perot interference modes of the nanowire cavity.

42 ENGINEERING↗
DOE OSTI2023

Preclinical studies of a PARP targeted, Meitner-Auger emitting, theranostic radiopharmaceutical for metastatic ovarian cancer

Advanced ovarian cancer currently has few therapeutic options. Poly(ADP-ribose) polymerase (PARP) inhibitors bind to nuclear PARP and trap the protein-inhibitor complex to DNA. This work investigates a theranostic PARP inhibitor for targeted radiopharmaceutical therapy of ovarian cancer in vitro and PET imaging of healthy mice in vivo. Methods: [ 77 Br]RD1 was synthesized and assessed for pharmacokinetics and cytotoxicity in human and murine ovarian cancer cell lines. [ 76 Br]RD1 biodistribution and organ uptake in healthy mice were quantified through longitudinal PET/CT imaging and ex vivo radioactivity measurements. Organ-level dosimetry following [ 76/77 Br]RD1 administration was calculated using RAPID, an in-house platform for absorbed dose in mice, and OLINDA for equivalent and effective dose in human. Results: The maximum specific binding (B max ), equilibrium dissociation constant (K d ), and nonspecific binding slope (NS) were calculated for each cell line. These values were used to calculate the cell specific activity uptake for cell viability studies. The half maximal effective concentration (EC 50 ) was measured as 0.17 (95 % CI: 0.13–0.24) nM and 0.46 (0.13–0.24) nM for PARP(+) and PARP(–) expressing cell lines, respectively. The EC 50 was 0.27 (0.21–0.36) nM and 0.30 (0.22–0.41) nM for BRCA1(–) and BRCA1(+) expressing cell lines, respectively. When measuring the EC 50 as a function of cellular activity uptake and nuclear dose, the EC 50 ranges from 0.020 to 0.039 Bq/cell and 3.3–9.2 Gy, respectively. Excretion through the hepatobiliary and renal pathways were observed in mice, with liver uptake of 2.3 ± 0.4 %ID/g after 48 h, contributing to estimated absorbed dose values in mice of 19.3 ± 0.3 mGy/MBq and 290 ± 10 mGy/MBq for [ 77 Br]RD1 and [ 76 Br]RD1, respectively. Conclusion: [ 77 Br]RD1 cytotoxicity was dependent on PARP expression and independent of BRCA1 status. Finally, the in vitro results suggest that [ 77 Br]RD1 cytotoxicity is driven by the targeted Meitner-Auger electron (MAe) radiotherapeutic effect of the agent. Further studies investigating the theranostic potential, organ dose, and tumor uptake of [ 76/77 Br]RD1 are warranted.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2022

Expanding the Cage of 2D Bromide Perovskites by Large A-Site Cations

Two-dimensional (2D) halide perovskites have outstanding optoelectronic properties, and they feature a variety of organic cation spacers and cage A-site cations that can be incorporated into their structures. It has recently been reported that the Goldschmidt tolerance factor can be relaxed and expanded in iodide 2D perovskites. Bromide 2D perovskites, whose multilayer structures and optical properties are much less studied, provide a great platform for studying structure-property relationships for 2D perovskites with large Asite cations. Herein, we report the synthesis and structure of three new 2D bromide perovskites-(BA)(2)(MHy)(2)Pb3Br10 (BA, butylammonium; MHy, methylhydrazinium), (BA)(2)(EA)(2)Pb3Br10 (EA is ethylammonium), and (BA)(2)(DMA)Pb2Br7 (DMA is dimethylammonium). We compared them with other 2D perovskites with different A-site cations but with the same spacer and layer thickness. Single-crystal structures show that the Pb-Br bonds are elongated to accommodate the large A-site cations. Additionally, the octahedra in (BA)(2)(MHy)(2)Pb3Br10 and (BA)(2)(EA)(2)Pb3Br10 are highly distorted, and their different stacking patterns of the inner and outer layers lead to the formation of the n = 3 phases. Density functional theory calculations show that 2D perovskites with larger A-site cations (e.g., DMA, MHy, and EA) have smaller band dispersions and larger effective masses than those with Cs+ and MA. (BA)(2)(MHy)(2)Pb3Br10 also exhibits one of the largest Rashba splittings in the literature. Structures with large cage cations also exhibit high band gaps within the same n number and short photoluminescence (PL) lifetimes. Temperature- and power-dependent PL measurements reveal that the broad shoulder in the PL peak originates from the trap states.

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