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DOE OSTI2020

Materials Data on SrBrCl by Materials Project

SrBrCl is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Br1- and four equivalent Cl1- atoms to form a mixture of distorted corner and face-sharing SrBr6Cl4 tetrahedra. All Sr–Br bond lengths are 3.62 Å. All Sr–Cl bond lengths are 3.14 Å. Br1- is bonded in a distorted q6 geometry to six equivalent Sr2+ and four equivalent Cl1- atoms. All Br–Cl bond lengths are 3.14 Å. Cl1- is bonded in a body-centered cubic geometry to four equivalent Sr2+ and four equivalent Br1- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CaTlBr3 by Materials Project

CaTlBr3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing CaBr6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.92 Å) and four longer (2.93 Å) Ca–Br bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.32–3.69 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and three equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Tl1+ atoms.

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Materials Data on Ba2FeBrO3 by Materials Project

Ba2FeO3Br crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ba2FeO3Br sheet oriented in the (0, 0, 1) direction. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ba–O bond lengths are 2.75 Å. All Ba–Br bond lengths are 3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.94 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ba–O bond lengths are 2.75 Å. All Ba–Br bond lengths are 3.25 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.94 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are one shorter (1.91 Å) and four longer (2.10 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are one shorter (1.91 Å) and four longer (2.10 Å) Fe–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ba2+ and one Fe3+ atom to form distorted OBa5Fe octahedra that share corners with sixteen OBa5Fe octahedra, edges with eight OBa5Fe octahedra, and faces with four equivalent OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 9–56°. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Fe3+ atoms to form distorted OBa4Fe2 octahedra that share corners with eight OBa5Fe octahedra, edges with two equivalent OBa4Fe2 octahedra, and faces with six OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent Fe3+ atoms to form distorted OBa4Fe2 octahedra that share corners with eight OBa5Fe octahedra, edges with two equivalent OBa4Fe2 octahedra, and faces with six OBa5Fe octahedra. The corner-sharing octahedra tilt angles range from 18–56°. In the fourth O2- site, O2- is bonded to five Ba2+ and one Fe3+ atom to form distorted OBa5Fe octahedra that share corners with sixteen OBa4Fe2 octahedra, edges with eight OBa5Fe octahedra, and faces with four equivalent OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 9–56°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSn2H10Br6O5 by Materials Project

SrSn2H10O5Br6 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two SrSn2H10O5Br6 ribbons oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.85 Å. Both Sr–Br bond lengths are 3.32 Å. Sn2+ is bonded in a 4-coordinate geometry to three Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.74–2.83 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two equivalent H1+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Sr2+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sn2+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sn2+ atom.

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Materials Data on P3Pb5BrO12 by Materials Project

Pb5(PO4)3Br crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.17 Å. Both Pb–Br bond lengths are 3.22 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.66–2.92 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BrPb6O6 cuboctahedra. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one P5+, and one Br1- atom. The O–Br bond length is 3.39 Å. Br1- is bonded to six equivalent Pb2+ and six equivalent O2- atoms to form distorted BrPb6O6 cuboctahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent BrPb6O6 cuboctahedra.

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Materials Data on K2PdBr6 by Materials Project

K2PdBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, and faces with four equivalent PdBr6 octahedra. All K–Br bond lengths are 3.74 Å. Pd4+ is bonded to six equivalent Br1- atoms to form PdBr6 octahedra that share faces with eight equivalent KBr12 cuboctahedra. All Pd–Br bond lengths are 2.51 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Pd4+ atom.

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Materials Data on Ba2Cu(SBr)2 by Materials Project

Ba2Cu(SBr)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to four equivalent S2- and five equivalent Br1- atoms. All Ba–S bond lengths are 3.19 Å. There are four shorter (3.50 Å) and one longer (3.53 Å) Ba–Br bond lengths. Cu2+ is bonded to four equivalent S2- and two equivalent Br1- atoms to form distorted corner-sharing CuS4Br2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–S bond lengths are 2.35 Å. Both Cu–Br bond lengths are 3.29 Å. S2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing SBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Cu2+ atom.

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Materials Data on CuTeSeBr by Materials Project

CuTeSeBr crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu3+ is bonded to one Te1-, one Se1-, and two equivalent Br1- atoms to form corner-sharing CuTeSeBr2 tetrahedra. The Cu–Te bond length is 2.53 Å. The Cu–Se bond length is 2.41 Å. There are one shorter (2.46 Å) and one longer (2.53 Å) Cu–Br bond lengths. Te1- is bonded in a 5-coordinate geometry to one Cu3+, two equivalent Se1-, and two equivalent Br1- atoms. There are one shorter (2.56 Å) and one longer (2.69 Å) Te–Se bond lengths. There are one shorter (3.39 Å) and one longer (3.41 Å) Te–Br bond lengths. Se1- is bonded in a distorted trigonal non-coplanar geometry to one Cu3+ and two equivalent Te1- atoms. Br1- is bonded in a distorted water-like geometry to two equivalent Cu3+ and two equivalent Te1- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CdCSBr2N3O by Materials Project

CdCNSOBr2N2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four nitrogen molecules and one CdCNSOBr2 framework. In the CdCNSOBr2 framework, Cd2+ is bonded to one N, one S2-, and three Br1- atoms to form distorted corner-sharing CdSBr3N trigonal bipyramids. The Cd–N bond length is 2.33 Å. The Cd–S bond length is 2.92 Å. There are a spread of Cd–Br bond distances ranging from 2.67–2.75 Å. C4+ is bonded in a distorted linear geometry to one N and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. N is bonded in a bent 150 degrees geometry to one Cd2+ and one C4+ atom. S2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+, one C4+, and one O2- atom. The S–O bond length is 2.37 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to one S2- and two equivalent Br1- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) O–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a water-like geometry to two equivalent Cd2+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two equivalent O2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NaFeBr4 by Materials Project

NaFeBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six Br1- atoms to form distorted NaBr6 pentagonal pyramids that share corners with four equivalent NaBr6 pentagonal pyramids, corners with two equivalent FeBr4 tetrahedra, and edges with two equivalent FeBr4 tetrahedra. There are a spread of Na–Br bond distances ranging from 3.01–3.22 Å. Fe3+ is bonded to four Br1- atoms to form FeBr4 tetrahedra that share corners with two equivalent NaBr6 pentagonal pyramids and edges with two equivalent NaBr6 pentagonal pyramids. There are a spread of Fe–Br bond distances ranging from 2.34–2.37 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one Na1+ and one Fe3+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Fe3+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to one Na1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on YbTlBr3 by Materials Project

YbTlBr3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb2+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing YbBr6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.89 Å) and four longer (2.90 Å) Yb–Br bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.31–3.66 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Yb2+ and three equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2BaBr4 by Materials Project

Rb2BaBr4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.39–3.67 Å. Ba2+ is bonded to eight equivalent Br1- atoms to form distorted edge-sharing BaBr8 hexagonal bipyramids. There are four shorter (3.31 Å) and four longer (3.60 Å) Ba–Br bond lengths. Br1- is bonded to four equivalent Rb1+ and two equivalent Ba2+ atoms to form a mixture of distorted face, edge, and corner-sharing BrRb4Ba2 octahedra. The corner-sharing octahedra tilt angles range from 15–52°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3I2Br by Materials Project

Rb3I2Br is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four equivalent I1- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing RbI4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (3.69 Å) and two longer (3.78 Å) Rb–I bond lengths. Both Rb–Br bond lengths are 3.53 Å. In the second Rb1+ site, Rb1+ is bonded to four equivalent I1- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing RbI4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Rb–I bond lengths are 3.69 Å. Both Rb–Br bond lengths are 3.68 Å. I1- is bonded to six Rb1+ atoms to form IRb6 octahedra that share corners with two equivalent BrRb6 octahedra, corners with four equivalent IRb6 octahedra, edges with five equivalent BrRb6 octahedra, and edges with seven equivalent IRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Br1- is bonded to six Rb1+ atoms to form BrRb6 octahedra that share corners with two equivalent BrRb6 octahedra, corners with four equivalent IRb6 octahedra, edges with two equivalent BrRb6 octahedra, and edges with ten equivalent IRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

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Materials Data on RbNiC2BrN2 by Materials Project

NiRb2NiC4(N2Br)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two nickel molecules and one Rb2NiC4(N2Br)2 framework. In the Rb2NiC4(N2Br)2 framework, Rb1+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Rb–Br bond lengths are 3.56 Å. Ni2+ is bonded in a distorted octahedral geometry to four equivalent N3- and two equivalent Br1- atoms. All Ni–N bond lengths are 2.00 Å. Both Ni–Br bond lengths are 2.72 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Ni2+ and one C2+ atom. Br1- is bonded to four equivalent Rb1+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing BrRb4Ni square pyramids.

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Materials Data on GaCuBr3 by Materials Project

CuGaBr3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cu1+ is bonded in a 4-coordinate geometry to four equivalent Br1- atoms. All Cu–Br bond lengths are 2.92 Å. Ga2+ is bonded to six Br1- atoms to form corner-sharing GaBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. There are two shorter (2.41 Å) and four longer (2.90 Å) Ga–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two equivalent Ga2+ atoms. In the second Br1- site, Br1- is bonded to two equivalent Cu1+ and two equivalent Ga2+ atoms to form a mixture of distorted corner and edge-sharing BrGa2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3BiBr6 by Materials Project

(Ag)2AgBiBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight silver molecules and one AgBiBr6 framework. In the AgBiBr6 framework, Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent BiBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.75 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 octahedra that share corners with six equivalent AgBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Br bond lengths are 2.83 Å. Br1- is bonded in a linear geometry to one Ag1+ and one Bi3+ atom.

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Materials Data on Ba7GeB3BrO13 by Materials Project

Ba7B3GeO13Br crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.08 Å. There are one shorter (3.19 Å) and one longer (3.36 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.15 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.02 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.11 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and two equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.27 Å. There are one shorter (3.38 Å) and one longer (3.79 Å) Ba–Br bond lengths. 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 two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ge4+ atom. Br1- is bonded in a 4-coordinate geometry to six Ba2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CuPbBr3 by Materials Project

CuPbBr3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cu1+ is bonded in a 4-coordinate geometry to four equivalent Br1- atoms. All Cu–Br bond lengths are 3.28 Å. Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. There are two shorter (2.80 Å) and four longer (3.08 Å) Pb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded to two equivalent Cu1+ and two equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing BrCu2Pb2 tetrahedra.

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