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DOE OSTI2020

Materials Data on CsLa(TaBr3)6 by Materials Project

CsLa(TaBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Br atoms. There are six shorter (4.09 Å) and six longer (4.24 Å) Cs–Br bond lengths. La is bonded in an octahedral geometry to six equivalent Br atoms. All La–Br bond lengths are 3.00 Å. Ta is bonded in a 5-coordinate geometry to five Br atoms. There are a spread of Ta–Br bond distances ranging from 2.61–2.96 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to one Cs, one La, and one Ta atom. In the third Br site, Br is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te6MoBr3 by Materials Project

MoTe6Br3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of Mo–Te bond distances ranging from 2.74–2.89 Å. In the second Mo3+ site, Mo3+ is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of Mo–Te bond distances ranging from 2.75–2.88 Å. There are twelve inequivalent Te sites. In the first Te site, Te is bonded in a 2-coordinate geometry to one Mo3+, two Te, and two Br1- atoms. There are one shorter (2.79 Å) and one longer (2.88 Å) Te–Te bond lengths. There are one shorter (2.80 Å) and one longer (3.26 Å) Te–Br bond lengths. In the second Te site, Te is bonded in a 5-coordinate geometry to one Mo3+, two Te, and two Br1- atoms. Both Te–Te bond lengths are 2.81 Å. There are one shorter (3.18 Å) and one longer (3.19 Å) Te–Br bond lengths. In the third Te site, Te is bonded in a 1-coordinate geometry to one Mo3+, two Te, and two Br1- atoms. There are one shorter (2.79 Å) and one longer (2.89 Å) Te–Te bond lengths. There are one shorter (2.80 Å) and one longer (3.39 Å) Te–Br bond lengths. In the fourth Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three Br1- atoms. The Te–Te bond length is 2.81 Å. There are a spread of Te–Br bond distances ranging from 3.24–3.84 Å. In the fifth Te site, Te is bonded in a 5-coordinate geometry to two equivalent Mo3+, one Te, and two Br1- atoms. The Te–Te bond length is 2.80 Å. There are one shorter (3.75 Å) and one longer (3.82 Å) Te–Br bond lengths. In the sixth Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.35–3.83 Å. In the seventh Te site, Te is bonded in a 6-coordinate geometry to two equivalent Mo3+, one Te, and three Br1- atoms. The Te–Te bond length is 2.77 Å. There are a spread of Te–Br bond distances ranging from 3.73–3.92 Å. In the eighth Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.50–3.99 Å. In the ninth Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three Br1- atoms. The Te–Te bond length is 2.81 Å. There are a spread of Te–Br bond distances ranging from 3.24–3.59 Å. In the tenth Te site, Te is bonded in a 1-coordinate geometry to two equivalent Mo3+, one Te, and three Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.11–3.84 Å. In the eleventh Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.21–3.92 Å. In the twelfth Te site, Te is bonded in a 1-coordinate geometry to two equivalent Mo3+, one Te, and two Br1- atoms. There are one shorter (3.17 Å) and one longer (3.82 Å) Te–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Te atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to six Te atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to six Te atoms. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Te atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to five Te atoms. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to five Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Br13 by Materials Project

Sm6Br13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sm+2.17+ sites. In the first Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.87–3.32 Å. In the second Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.90–3.18 Å. In the third Sm+2.17+ site, Sm+2.17+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.93–3.17 Å. In the fourth Sm+2.17+ site, Sm+2.17+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.93–3.16 Å. In the fifth Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.86–3.32 Å. In the sixth Sm+2.17+ site, Sm+2.17+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.93–3.16 Å. In the seventh Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.87–3.30 Å. In the eighth Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.91–3.19 Å. In the ninth Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.91–3.18 Å. In the tenth Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.91–3.18 Å. In the eleventh Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.86–3.32 Å. In the twelfth Sm+2.17+ site, Sm+2.17+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.93–3.17 Å. There are twenty-six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Sm+2.17+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.17+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.17+ atoms. In the fourth Br1- site, Br1- is bonded to four Sm+2.17+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the fifth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.17+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.17+ atoms. In the ninth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Sm+2.17+ atoms. In the tenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the eleventh Br1- site, Br1- is bonded to four Sm+2.17+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the twelfth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Sm+2.17+ atoms. In the thirteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the fourteenth Br1- site, Br1- is bonded to four Sm+2.17+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the fifteenth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Sm+2.17+ atoms. In the sixteenth Br1- site, Br1- is bonded to four Sm+2.17+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the seventeenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the eighteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.17+ atoms. In the nineteenth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.17+ atoms. In the twentieth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Sm+2.17+ atoms. In the twenty-first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the twenty-second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the twenty-third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the twenty-fourth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.17+ atoms. In the twenty-fifth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.17+ atoms. In the twenty-sixth Br1- site, Br1- is bonded to four Sm+2.17+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2UBr6 by Materials Project

Li2UBr6 is trigonal omega-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with two equivalent LiBr6 octahedra, and edges with three UBr6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–Br bond distances ranging from 2.77–2.86 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with two equivalent LiBr6 octahedra, and edges with three UBr6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.78 Å) and four longer (2.84 Å) Li–Br bond lengths. In the third Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with two equivalent LiBr6 octahedra, and edges with three UBr6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–Br bond distances ranging from 2.78–2.84 Å. In the fourth Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, corners with two equivalent UBr6 octahedra, edges with two equivalent LiBr6 octahedra, and edges with two equivalent UBr6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–Br bond distances ranging from 2.68–3.01 Å. In the fifth Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, corners with two equivalent UBr6 octahedra, edges with two equivalent LiBr6 octahedra, and edges with two equivalent UBr6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–Br bond distances ranging from 2.69–3.00 Å. In the sixth Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent UBr6 octahedra, edges with two equivalent UBr6 octahedra, and edges with three LiBr6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.75 Å) and two longer (2.99 Å) Li–Br bond lengths. In the seventh Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, corners with two equivalent UBr6 octahedra, edges with two equivalent LiBr6 octahedra, and edges with two equivalent UBr6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–Br bond distances ranging from 2.68–2.97 Å. In the eighth Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent UBr6 octahedra, edges with two equivalent UBr6 octahedra, and edges with three LiBr6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Li–Br bond distances ranging from 2.73–2.99 Å. There are four inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six Br1- atoms to form UBr6 octahedra that share corners with two equivalent LiBr6 octahedra and edges with five LiBr6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are two shorter (2.79 Å) and four longer (2.80 Å) U–Br bond lengths. In the second U4+ site, U4+ is bonded to six Br1- atoms to form UBr6 octahedra that share corners with four LiBr6 octahedra and edges with four LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are four shorter (2.79 Å) and two longer (2.81 Å) U–Br bond lengths. In the third U4+ site, U4+ is bonded to six Br1- atoms to form UBr6 octahedra that share corners with two equivalent LiBr6 octahedra and edges with five LiBr6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.80 Å) and four longer (2.82 Å) U–Br bond lengths. In the fourth U4+ site, U4+ is bonded to six Br1- atoms to form UBr6 octahedra that share corners with two equivalent LiBr6 octahedra and edges with five LiBr6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of U–Br bond distances ranging from 2.79–2.82 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a T-shaped geometry to two Li1+ and one U4+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Li1+ and one U4+ atom. In the third Br1- site, Br1- is bonded in a T-shaped geometry to two Li1+ and one U4+ atom. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Li1+ and one U4+ atom. In the fifth Br1- site, Br1- is bonded in a T-shaped geometry to two Li1+ and one U4+ atom. In the sixth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Li1+ and one U4+ atom. In the seventh Br1- site, Br1- is bonded in a T-shaped geometry to two Li1+ and one U4+ atom. In the eighth Br1- site, Br1- is bonded in a T-shaped geometry to two Li1+ and one U4+ atom. In the ninth Br1- site, Br1- is bonded in a T-shaped geometry to two Li1+ and one U4+ atom. In the tenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Li1+ and one U4+ atom. In the eleventh Br1- site, Br1- is bonded in a T-shaped geometry to two Li1+ and one U4+ atom. In the twelfth Br1- site, Br1- is bonded in a T-shaped geometry to two Li1+ and one U4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12Br17F13 by Materials Project

Nb12Br17F13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.60–2.77 Å. There are one shorter (2.09 Å) and one longer (2.10 Å) Nb–F bond lengths. In the second Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are two shorter (2.61 Å) and one longer (2.78 Å) Nb–Br bond lengths. Both Nb–F bond lengths are 2.09 Å. In the third Nb+2.50+ site, Nb+2.50+ is bonded to two Br1- and three F1- atoms to form distorted corner-sharing NbBr2F3 square pyramids. There are one shorter (2.59 Å) and one longer (2.78 Å) Nb–Br bond lengths. There are two shorter (2.08 Å) and one longer (2.11 Å) Nb–F bond lengths. In the fourth Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.60–2.78 Å. Both Nb–F bond lengths are 2.09 Å. In the fifth Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.60–2.78 Å. Both Nb–F bond lengths are 2.09 Å. In the sixth Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are two shorter (2.61 Å) and one longer (2.81 Å) Nb–Br bond lengths. Both Nb–F bond lengths are 2.09 Å. In the seventh Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.60–2.76 Å. Both Nb–F bond lengths are 2.09 Å. In the eighth Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.60–2.78 Å. Both Nb–F bond lengths are 2.09 Å. In the ninth Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.60–2.78 Å. There are one shorter (2.08 Å) and one longer (2.09 Å) Nb–F bond lengths. In the tenth Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are two shorter (2.61 Å) and one longer (2.77 Å) Nb–Br bond lengths. There are one shorter (2.09 Å) and one longer (2.10 Å) Nb–F bond lengths. In the eleventh Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.59–2.78 Å. There are one shorter (2.09 Å) and one longer (2.10 Å) Nb–F bond lengths. In the twelfth Nb+2.50+ site, Nb+2.50+ is bonded to two Br1- and three F1- atoms to form distorted corner-sharing NbBr2F3 square pyramids. There are one shorter (2.60 Å) and one longer (2.78 Å) Nb–Br bond lengths. There are two shorter (2.08 Å) and one longer (2.10 Å) Nb–F bond lengths. There are seventeen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.50+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.50+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.50+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the ninth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the tenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the eleventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the twelfth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the thirteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the fourteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the fifteenth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.50+ atoms. In the sixteenth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.50+ atoms. In the seventeenth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.50+ atoms. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the second F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the third F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the fourth F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the fifth F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the sixth F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the seventh F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the eighth F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the ninth F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the tenth F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the eleventh F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the twelfth F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the thirteenth F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Se2Br5 by Materials Project

ReBr2Re2SeBr4Re3Se3Br4(Re3Se2Br5)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one dibromorhenium molecule, one Re2SeBr4 cluster, one Re3Se2Br5 cluster, and one Re3Se3Br4 cluster. In the Re2SeBr4 cluster, there are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a trigonal non-coplanar geometry to one Se2- and two Br1- atoms. The Re–Se bond length is 2.25 Å. There are one shorter (2.41 Å) and one longer (2.52 Å) Re–Br bond lengths. In the second Re3+ site, Re3+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of Re–Br bond distances ranging from 2.40–2.76 Å. Se2- is bonded in a single-bond geometry to one Re3+ atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Re3+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the Re3Se2Br5 cluster, there are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to two Se2- and three Br1- atoms to form edge-sharing ReSe2Br3 square pyramids. Both Re–Se bond lengths are 2.55 Å. There are a spread of Re–Br bond distances ranging from 2.52–2.62 Å. In the second Re3+ site, Re3+ is bonded to two Se2- and three Br1- atoms to form edge-sharing ReSe2Br3 square pyramids. There are one shorter (2.50 Å) and one longer (2.51 Å) Re–Se bond lengths. There are a spread of Re–Br bond distances ranging from 2.52–2.72 Å. In the third Re3+ site, Re3+ is bonded in a see-saw-like geometry to two Se2- and two Br1- atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Re–Se bond lengths. There are one shorter (2.67 Å) and one longer (2.69 Å) Re–Br bond lengths. In the fourth Re3+ site, Re3+ is bonded to two Se2- and three Br1- atoms to form edge-sharing ReSe2Br3 square pyramids. There are one shorter (2.49 Å) and one longer (2.52 Å) Re–Se bond lengths. There are one shorter (2.52 Å) and two longer (2.67 Å) Re–Br bond lengths. In the fifth Re3+ site, Re3+ is bonded in a rectangular see-saw-like geometry to one Se2- and three Br1- atoms. The Re–Se bond length is 2.50 Å. There are a spread of Re–Br bond distances ranging from 2.46–2.77 Å. In the sixth Re3+ site, Re3+ is bonded in a see-saw-like geometry to one Se2- and three Br1- atoms. The Re–Se bond length is 2.56 Å. There are a spread of Re–Br bond distances ranging from 2.48–2.60 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to one Re3+ and one Br1- atom. The Se–Br bond length is 2.36 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to three Re3+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Re3+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the seventh Br1- site, Br1- is bonded in a 7-coordinate geometry to three Re3+ atoms. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Se2- atom. In the tenth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the Re3Se3Br4 cluster, there are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a see-saw-like geometry to two Se2- and two Br1- atoms. There are one shorter (2.43 Å) and one longer (2.45 Å) Re–Se bond lengths. There are one shorter (2.48 Å) and one longer (2.61 Å) Re–Br bond lengths. In the second Re3+ site, Re3+ is bonded in a distorted rectangular see-saw-like geometry to two Se2- and two Br1- atoms. There are one shorter (2.35 Å) and one longer (2.46 Å) Re–Se bond lengths. There are one shorter (2.46 Å) and one longer (2.59 Å) Re–Br bond lengths. In the third Re3+ site, Re3+ is bonded in a distorted rectangular see-saw-like geometry to three Se2- and one Br1- atom. There are a spread of Re–Se bond distances ranging from 2.44–2.52 Å. The Re–Br bond length is 2.46 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Re3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Re3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to two Re3+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Br4O by Materials Project

(ZrBr)2Zr2OBr2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Zr2OBr2 sheets oriented in the (0, 0, 1) direction and six ZrBr sheets oriented in the (0, 0, 1) direction. In each Zr2OBr2 sheet, there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 1-coordinate geometry to one O and three equivalent Br atoms. The Zr–O bond length is 2.15 Å. All Zr–Br bond lengths are 2.82 Å. In the second Zr site, Zr is bonded in a distorted trigonal planar geometry to three equivalent O and three equivalent Br atoms. All Zr–O bond lengths are 2.11 Å. All Zr–Br bond lengths are 2.87 Å. O is bonded to four Zr atoms to form corner-sharing OZr4 trigonal pyramids. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to three equivalent Zr atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three equivalent Zr atoms. In each ZrBr sheet, Zr is bonded in a 3-coordinate geometry to three equivalent Br atoms. All Zr–Br bond lengths are 2.80 Å. Br is bonded in a 3-coordinate geometry to three equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(Br2Cl)2 by Materials Project

Ba3(Br2Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.26–3.69 Å. There are a spread of Ba–Cl bond distances ranging from 3.12–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.75 Å. Both Ba–Cl bond lengths are 3.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.26–3.69 Å. There are a spread of Ba–Cl bond distances ranging from 3.13–3.19 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.29–3.69 Å. All Ba–Cl bond lengths are 3.20 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.27–3.74 Å. There are one shorter (3.16 Å) and one longer (3.17 Å) Ba–Cl bond lengths. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.29–3.68 Å. All Ba–Cl bond lengths are 3.20 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.68 Å. There are two shorter (3.15 Å) and one longer (3.23 Å) Ba–Cl bond lengths. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.24–3.68 Å. There are two shorter (3.15 Å) and one longer (3.23 Å) Ba–Cl bond lengths. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five Br1- and four Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.41–3.65 Å. There are a spread of Ba–Cl bond distances ranging from 3.15–3.20 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.62 Å. There are one shorter (3.13 Å) and one longer (3.26 Å) Ba–Cl bond lengths. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.63 Å. There are one shorter (3.13 Å) and one longer (3.26 Å) Ba–Cl bond lengths. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.61 Å. There are one shorter (3.14 Å) and one longer (3.26 Å) Ba–Cl bond lengths. There are sixteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five 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 5-coordinate geometry to five Ba2+ atoms. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the seventh Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the eighth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the ninth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the tenth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the eleventh Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the twelfth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the thirteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with four BrBa4 tetrahedra, corners with four ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the fourteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with two BrBa4 tetrahedra, corners with six ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the fifteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with two BrBa4 tetrahedra, corners with six ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the sixteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with two equivalent BrBa4 tetrahedra, corners with six ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with three BrBa4 tetrahedra, corners with five ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the second Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with three BrBa4 tetrahedra, corners with five ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the third Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with two equivalent BrBa4 tetrahedra, corners with six ClBa4 tetrahedra, and edges with two BrBa4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share a cornercorner with one BrBa4 tetrahedra, corners with seven ClBa4 tetrahedra, and edges with two BrBa4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share a cornercorner with one BrBa4 tetrahedra, corners with seven ClBa4 tetrahedra, and edges with two BrBa4 tetrahedra. In the sixth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with four BrBa4 tetrahedra, corners with four ClBa4 tetrahedra, an edgeedge with one BrBa4 tetrahedra, and an edgeedge with one ClBa4 tetrahedra. In the seventh Cl1- site, Cl1- is bonded to four Ba2+ atoms to form ClBa4 tetrahedra that share corners with four BrBa4 tetrahedra, corners with four ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the eighth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with four BrBa4 tetrahedra, corners with four ClBa4 tetrahedra, an edgeedge with one BrBa4 tetrahedra, and an edgeedge with one ClBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B3Pb10Br3O13 by Materials Project

B3Pb10O13Br3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 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 are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.32–2.71 Å. The Pb–Br bond length is 3.46 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.31–2.35 Å. The Pb–Br bond length is 3.47 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.59 Å. There are one shorter (3.29 Å) and one longer (3.75 Å) Pb–Br bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.90 Å. There are a spread of Pb–Br bond distances ranging from 3.36–3.83 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to five O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.35–3.00 Å. The Pb–Br bond length is 3.39 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.34–2.55 Å. The Pb–Br bond length is 3.36 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.35 Å. There are one shorter (3.44 Å) and one longer (3.74 Å) Pb–Br bond lengths. In the eighth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.37 Å. There are one shorter (3.52 Å) and one longer (3.59 Å) Pb–Br bond lengths. In the ninth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.25–2.93 Å. The Pb–Br bond length is 3.40 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.28–2.97 Å. The Pb–Br bond length is 3.44 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+, two Pb2+, and one Br1- atom. The O–Br bond length is 3.50 Å. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+, two Pb2+, and one Br1- atom. The O–Br bond length is 3.42 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to six Pb2+ and one O2- atom. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to five Pb2+ and one O2- atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Structural Diversity and Tunable Emission in Hybrid Organic–Inorganic Copper(I) Bromides

Recently, hybrid organic−inorganic copper(I) metal halides have attracted global attention due to their intriguing optical properties and low-cost solution processability. In this work, we report three hybrid organic−inorganic copper(I) bromides, [TMPA] 2 [Cu 2 Br 4 ], [TMPA] 4 [Cu 6 Br 10 ], and [TMPA] 2 [Cu 4 Br 6 ], synthesized through a slow evaporation method using trimethylphenylammonium (TMPA + ) as the organic cation. By precise control of the CuBr and TMPABr precursors, different copper halide [Cu 2 Br 4 ] 2− , [Cu 6 Br 10 ] 4− , and [Cu 4 Br 6 ] 2− structural units can be obtained. [TMPA] 2 [Cu 2 Br 4 ], [TMPA] 4 [Cu 6 Br 10 ], and [TMPA] 2 [Cu 4 Br 6 ] demonstrate distinct blue, orange, and greenish-yellow light emission, respectively. The first two compounds have zero-dimensional (0D) crystal structures in centrosymmetric triclinic space group P-1 and monoclinic space group P2 1 /n. In contrast, [TMPA] 2 [Cu 4 Br 6 ] features a unique one-dimensional (1D) structure and crystallizes in the centrosymmetric monoclinic space group P2 1 /c. Consequently, the observed greenish-yellow emission of [TMPA] 2 [Cu 4 Br 6 ] is also unique, in contrast to the typical orange-red emission of 0D [Cu 4 Br 6 ]-based compounds. This work provides insights into the design of copper halide light emitters and emphasizes the influence of structural dimensionality on photoluminescence. The tunable optical properties suggest the potential of these materials for multicolor photopatterning, information encryption, and anticounterfeiting applications.

Anions↗
DOE OSTI2022

Kinetics and selectivity of methane oxidation on an IrO 2 (110) film

Undercoordinated, bridging O-atoms (O br ) are highly active as H-acceptors in alkane dehydrogenation on IrO 2 (110) surfaces but transform to HO br groups that are inactive toward hydrocarbons. The low C–H activity and high stability of the HO br groups cause the kinetics and product selectivity during CH 4 oxidation on IrO 2 (110) to depend sensitively on the availability of O br atoms prior to the onset of product desorption. From temperature programmed reaction spectroscopy (TPRS) and kinetic simulations, we identified two O br -coverage regimes that distinguish the kinetics and product formation during CH 4 oxidation on IrO 2 (110). Under excess O br conditions, when the initial O br coverage is greater than that needed to oxidize all the CH 4 to CO 2 and HO br groups, complete CH 4 oxidation is dominant and produces CO 2 in a single TPRS peak between 450 and 500 K. However, under O br -limited conditions, nearly all the initial O br atoms are deactivated by conversion to HO br or abstracted after only a fraction of the initially adsorbed CH 4 oxidizes to CO 2 and CO below 500 K. Thereafter, some of the excess CH x groups abstract H and desorb as CH 4 above ~500 K while the remainder oxidize to CO 2 and CO at a rate that is controlled by the rate at which Obr atoms are regenerated from HObr during the formation of CH 4 and H 2 O products. We also show that chemisorbed O-atoms ('on-top O') on IrO 2 (110) enhance CO 2 production below 500 K by efficiently abstracting H from Obr atoms and thereby increasing the coverage of O br atoms available to completely oxidize CH x groups at low temperature. Furthermore, our results provide new insights for understanding factors which govern the kinetics and selectivity during CH 4 oxidation on IrO 2 (110) surfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on Cs2SbBr6 by Materials Project

(Cs)2SbBr6 is Fluorite structured and crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of four cesium molecules and two SbBr6 clusters. In each SbBr6 cluster, Sb2- is bonded in an octahedral geometry to six Br atoms. There are four shorter (2.71 Å) and two longer (2.72 Å) Sb–Br bond lengths. There are four inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Sb2- atom. In the second Br site, Br is bonded in a single-bond geometry to one Sb2- atom. In the third Br site, Br is bonded in a single-bond geometry to one Sb2- atom. In the fourth Br site, Br is bonded in a single-bond geometry to one Sb2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd(SeBr3)2 by Materials Project

Pd(SeBr3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Pd(SeBr3)2 ribbon oriented in the (1, 0, 0) direction. Pd4+ is bonded in a distorted square co-planar geometry to two equivalent Se2- and two equivalent Br atoms. Both Pd–Se bond lengths are 2.44 Å. Both Pd–Br bond lengths are 2.47 Å. Se2- is bonded in a 5-coordinate geometry to one Pd4+ and four Br atoms. There are a spread of Se–Br bond distances ranging from 2.37–3.14 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 1-coordinate geometry to one Pd4+ and two equivalent Se2- atoms. In the second Br site, Br is bonded in a single-bond geometry to one Se2- atom. In the third Br site, Br is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4SiBr6 by Materials Project

Tb4SiBr6 is trigonal omega-derived structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to one Si and five Br atoms to form a mixture of corner and edge-sharing TbSiBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. The Tb–Si bond length is 2.74 Å. There are four shorter (2.91 Å) and one longer (3.02 Å) Tb–Br bond lengths. In the second Tb site, Tb is bonded to two equivalent Si and four Br atoms to form a mixture of corner and edge-sharing TbSi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. Both Tb–Si bond lengths are 2.80 Å. There are two shorter (2.97 Å) and two longer (2.99 Å) Tb–Br bond lengths. Si is bonded to six Tb atoms to form edge-sharing SiTb6 octahedra. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Ga5Br2 by Materials Project

Ce4Ga5Br2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to six Ga and three Br atoms. There are a spread of Ce–Ga bond distances ranging from 3.05–3.40 Å. There are two shorter (3.07 Å) and one longer (3.08 Å) Ce–Br bond lengths. In the second Ce site, Ce is bonded in a 2-coordinate geometry to eight Ga and two equivalent Br atoms. There are a spread of Ce–Ga bond distances ranging from 3.05–3.35 Å. Both Ce–Br bond lengths are 3.11 Å. In the third Ce site, Ce is bonded in a 1-coordinate geometry to ten Ga and one Br atom. There are a spread of Ce–Ga bond distances ranging from 3.14–3.52 Å. The Ce–Br bond length is 3.22 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. There are one shorter (2.48 Å) and two longer (2.50 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. All Ga–Ga bond lengths are 2.51 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a rectangular see-saw-like geometry to four Ce atoms. In the second Br site, Br is bonded to five Ce atoms to form edge-sharing BrCe5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In5Br7 by Materials Project

In5Br7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eleven inequivalent In+1.40+ sites. In the first In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two equivalent Br1- atoms. There are one shorter (3.14 Å) and one longer (3.17 Å) In–Br bond lengths. In the second In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.60–2.65 Å. In the third In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two equivalent Br1- atoms. Both In–Br bond lengths are 3.19 Å. In the fourth In+1.40+ site, In+1.40+ is bonded in a distorted single-bond geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.03–3.46 Å. In the fifth In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two equivalent Br1- atoms. Both In–Br bond lengths are 3.14 Å. In the sixth In+1.40+ site, In+1.40+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of In–Br bond distances ranging from 3.14–3.49 Å. In the seventh In+1.40+ site, In+1.40+ is bonded in a 1-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.04–3.45 Å. In the eighth In+1.40+ site, In+1.40+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 3.14–3.47 Å. In the ninth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.60–2.65 Å. In the tenth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.62–2.64 Å. In the eleventh In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.61–2.65 Å. There are fourteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three In+1.40+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to three In+1.40+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.40+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to two In+1.40+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to two In+1.40+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the tenth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.40+ atoms. In the twelfth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the thirteenth Br1- site, Br1- is bonded to four In+1.40+ atoms to form distorted edge-sharing BrIn4 tetrahedra. In the fourteenth Br1- site, Br1- is bonded to four In+1.40+ atoms to form distorted edge-sharing BrIn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg9Bi2(AsBr3)4 by Materials Project

Hg9Bi2(AsBr3)4 crystallizes in the tetragonal P4_3 space group. The structure is three-dimensional. there are nine inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two As3- and two Br1- atoms. Both Hg–As bond lengths are 2.54 Å. There are one shorter (3.22 Å) and one longer (3.38 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded to two As3- and three Br1- atoms to form distorted HgAs2Br3 square pyramids that share a cornercorner with one BiBr6 octahedra, a cornercorner with one HgAs2Br3 trigonal bipyramid, and an edgeedge with one BiBr6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.25–3.46 Å. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one As3- and three Br1- atoms. The Hg–As bond length is 2.52 Å. There are a spread of Hg–Br bond distances ranging from 2.51–3.36 Å. In the fourth Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to two As3- and two Br1- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. There are one shorter (3.33 Å) and one longer (3.49 Å) Hg–Br bond lengths. In the fifth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two As3- and three Br1- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.28–3.69 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to one As3- and two Br1- atoms. The Hg–As bond length is 2.53 Å. There are one shorter (2.55 Å) and one longer (3.22 Å) Hg–Br bond lengths. In the seventh Hg2+ site, Hg2+ is bonded to two As3- and three Br1- atoms to form HgAs2Br3 trigonal bipyramids that share corners with three BiBr6 octahedra and a cornercorner with one HgAs2Br3 square pyramid. The corner-sharing octahedra tilt angles range from 56–73°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.25–3.39 Å. In the eighth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two As3- and three Br1- atoms. Both Hg–As bond lengths are 2.56 Å. There are a spread of Hg–Br bond distances ranging from 3.37–3.57 Å. In the ninth Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to two As3- and four Br1- atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.16–3.72 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one BiBr6 octahedra, a cornercorner with one HgAs2Br3 square pyramid, and a cornercorner with one HgAs2Br3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Bi–Br bond distances ranging from 2.73–3.32 Å. In the second Bi3+ site, Bi3+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one BiBr6 octahedra, corners with two equivalent HgAs2Br3 trigonal bipyramids, and an edgeedge with one HgAs2Br3 square pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Bi–Br bond distances ranging from 2.82–3.09 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the second As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the third As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the fourth As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two Hg2+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two Hg2+ and two Bi3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to one Hg2+ and one Bi3+ atom. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Hg2+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Hg2+ and one Bi3+ atom. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Hg2+ and one Bi3+ atom. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to two Hg2+ and one Bi3+ atom. In the ninth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Hg2+ and one Bi3+ atom. In the tenth Br1- site, Br1- is bonded in a distorted water-like geometry to two Hg2+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted single-bond geometry to one Hg2+ and one Bi3+ atom. In the twelfth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Hg2+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Al5Br2 by Materials Project

La4Al5Br2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to eight Al and two equivalent Br atoms. There are a spread of La–Al bond distances ranging from 3.22–3.43 Å. Both La–Br bond lengths are 3.18 Å. In the second La site, La is bonded in a 3-coordinate geometry to six Al and three Br atoms. There are a spread of La–Al bond distances ranging from 3.21–3.46 Å. There are one shorter (3.16 Å) and two longer (3.17 Å) La–Br bond lengths. In the third La site, La is bonded in a 1-coordinate geometry to ten Al and one Br atom. There are a spread of La–Al bond distances ranging from 3.30–3.56 Å. The La–Br bond length is 3.32 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. All Al–Al bond lengths are 2.57 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. Both Al–Al bond lengths are 2.57 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. The Al–Al bond length is 2.56 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a rectangular see-saw-like geometry to four La atoms. In the second Br site, Br is bonded to five La atoms to form edge-sharing BrLa5 square pyramids.

36 MATERIALS SCIENCE↗