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DOE OSTI2020

Materials Data on Cs2TeBr6 by Materials Project

Cs2TeBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with four equivalent TeBr6 octahedra. All Cs–Br bond lengths are 3.98 Å. Te4+ is bonded to six equivalent Br1- atoms to form TeBr6 octahedra that share faces with eight equivalent CsBr12 cuboctahedra. All Te–Br bond lengths are 2.75 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Te4+ atom.

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Materials Data on K2TeBr6 by Materials Project

K2TeBr6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.56 Å) and four longer (3.85 Å) K–Br bond lengths. Te4+ is bonded in an octahedral geometry to six Br1- atoms. All Te–Br bond lengths are 2.74 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing BrK4Te square pyramids. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Te4+ atom.

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Materials Data on Sn3BrF5 by Materials Project

Sn3BrF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to one Br1- and three F1- atoms. The Sn–Br bond length is 3.31 Å. There are a spread of Sn–F bond distances ranging from 2.19–2.22 Å. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to one Br1- and three F1- atoms. The Sn–Br bond length is 3.33 Å. There are a spread of Sn–F bond distances ranging from 2.20–2.22 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.20–2.55 Å. Br1- is bonded in a 2-coordinate geometry to two Sn2+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Sn2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms.

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Materials Data on CsAgBr2 by Materials Project

CsAgBr2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.69–3.90 Å. Ag1+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing AgBr5 trigonal bipyramids. There are a spread of Ag–Br bond distances ranging from 2.68–3.06 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to six equivalent Cs1+ and one Ag1+ atom. In the second Br1- site, Br1- is bonded to two equivalent Cs1+ and four equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing BrCs2Ag4 octahedra. The corner-sharing octahedral tilt angles are 19°.

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Materials Data on CsSn2Br5 by Materials Project

CsSn2Br5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are eight shorter (3.82 Å) and two longer (4.03 Å) Cs–Br bond lengths. Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are two shorter (2.76 Å) and two longer (3.15 Å) Sn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent Cs1+ and four equivalent Sn2+ atoms to form distorted corner-sharing BrCs2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one Sn2+ atom.

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Materials Data on K2TeBr6 by Materials Project

K2TeBr6 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 TeBr6 octahedra. All K–Br bond lengths are 3.87 Å. Te4+ is bonded to six equivalent Br1- atoms to form TeBr6 octahedra that share faces with eight equivalent KBr12 cuboctahedra. All Te–Br bond lengths are 2.73 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Te4+ atom.

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Materials Data on KSn2Br5 by Materials Project

KSn2Br5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are eight shorter (3.62 Å) and two longer (3.76 Å) K–Br bond lengths. Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are two shorter (2.78 Å) and two longer (3.12 Å) Sn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent K1+ and four equivalent Sn2+ atoms to form corner-sharing BrK2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Sn2+ atom.

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Materials Data on Hg5(BrO2)2 by Materials Project

Hg5(O2Br)2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Hg–O bond lengths are 2.13 Å. There are a spread of Hg–Br bond distances ranging from 3.06–3.25 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four equivalent O2- and two equivalent Br1- atoms. There are two shorter (2.09 Å) and two longer (2.82 Å) Hg–O bond lengths. Both Hg–Br bond lengths are 3.39 Å. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Hg–O bond lengths are 2.34 Å. O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. Br1- is bonded in a 6-coordinate geometry to six Hg2+ atoms.

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Materials Data on B5Pb2BrO9 by Materials Project

Pb2B5O9Br crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 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 1.36–1.39 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to seven O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.10 Å. There are one shorter (3.07 Å) and one longer (3.16 Å) Pb–Br bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to seven O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.14 Å. There are one shorter (3.05 Å) and one longer (3.11 Å) Pb–Br bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.

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Materials Data on Sr7(H6Br)2 by Materials Project

Sr7(H6Br)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to seven H1- and two equivalent Br1- atoms. There are a spread of Sr–H bond distances ranging from 2.48–2.62 Å. Both Sr–Br bond lengths are 3.25 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to seven H1- and two equivalent Br1- atoms. There are a spread of Sr–H bond distances ranging from 2.41–2.85 Å. Both Sr–Br bond lengths are 3.20 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are three shorter (2.40 Å) and six longer (2.74 Å) Sr–H bond lengths. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to five Sr2+ atoms to form distorted HSr5 square pyramids that share corners with four BrSr6 pentagonal pyramids, corners with four equivalent HSr5 square pyramids, corners with eight HSr4 tetrahedra, an edgeedge with one BrSr6 pentagonal pyramid, edges with four equivalent HSr5 square pyramids, and edges with seven HSr4 tetrahedra. In the second H1- site, H1- is bonded to four Sr2+ atoms to form HSr4 tetrahedra that share corners with two equivalent BrSr6 pentagonal pyramids, corners with four equivalent HSr5 square pyramids, corners with ten HSr4 tetrahedra, edges with three BrSr6 pentagonal pyramids, an edgeedge with one HSr5 square pyramid, and edges with four HSr4 tetrahedra. In the third H1- site, H1- is bonded to four Sr2+ atoms to form HSr4 tetrahedra that share corners with four BrSr6 pentagonal pyramids, corners with two equivalent HSr5 square pyramids, corners with ten HSr4 tetrahedra, an edgeedge with one BrSr6 pentagonal pyramid, edges with four equivalent HSr5 square pyramids, and edges with three HSr4 tetrahedra. In the fourth H1- site, H1- is bonded to four Sr2+ atoms to form HSr4 tetrahedra that share corners with two equivalent BrSr6 pentagonal pyramids, corners with two equivalent HSr5 square pyramids, corners with twelve HSr4 tetrahedra, edges with three BrSr6 pentagonal pyramids, edges with two equivalent HSr5 square pyramids, and edges with three HSr4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six equivalent Sr2+ atoms to form distorted BrSr6 pentagonal pyramids that share corners with six equivalent HSr5 square pyramids, corners with twelve HSr4 tetrahedra, edges with twelve HSr4 tetrahedra, and faces with two equivalent BrSr6 pentagonal pyramids. In the second Br1- site, Br1- is bonded to six equivalent Sr2+ atoms to form distorted BrSr6 pentagonal pyramids that share corners with six equivalent HSr5 square pyramids, corners with twelve HSr4 tetrahedra, edges with three equivalent HSr5 square pyramids, edges with nine HSr4 tetrahedra, and faces with two equivalent BrSr6 pentagonal pyramids.

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Materials Data on Rb2HBrO by Materials Project

Rb2HOBr crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one O2- and three equivalent Br1- atoms. The Rb–O bond length is 2.71 Å. There are two shorter (3.53 Å) and one longer (3.83 Å) Rb–Br bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to two equivalent H1+, two equivalent O2-, and four equivalent Br1- atoms. Both Rb–H bond lengths are 3.08 Å. Both Rb–O bond lengths are 2.97 Å. There are two shorter (3.56 Å) and two longer (3.64 Å) Rb–Br bond lengths. H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to three Rb1+ and one H1+ atom. Br1- is bonded in a 7-coordinate geometry to seven Rb1+ atoms.

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Materials Data on ScH3Br3N by Materials Project

ScNH3Br3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one ScNH3Br3 ribbon oriented in the (1, 1, -1) direction. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to one N3- and five Br1- atoms to form edge-sharing ScBr5N octahedra. The Sc–N bond length is 2.29 Å. There are a spread of Sc–Br bond distances ranging from 2.55–2.76 Å. In the second Sc3+ site, Sc3+ is bonded to one N3- and five Br1- atoms to form edge-sharing ScBr5N octahedra. The Sc–N bond length is 2.29 Å. There are a spread of Sc–Br bond distances ranging from 2.55–2.75 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Sc3+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to two equivalent Sc3+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Sc3+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Sc3+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Sc3+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Sc3+ atom.

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Materials Data on K2HBrO by Materials Project

K2HOBr crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to one O2- and three equivalent Br1- atoms. The K–O bond length is 2.59 Å. There are two shorter (3.39 Å) and one longer (3.59 Å) K–Br bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to two equivalent H1+, two equivalent O2-, and four equivalent Br1- atoms. Both K–H bond lengths are 2.91 Å. Both K–O bond lengths are 2.79 Å. There are a spread of K–Br bond distances ranging from 3.37–3.53 Å. H1+ is bonded in a single-bond geometry to two equivalent K1+ and one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to three K1+ and one H1+ atom. Br1- is bonded in a 7-coordinate geometry to seven K1+ atoms.

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Materials Data on K2PdBr4 by Materials Project

K2PdBr4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Br1- atoms. All K–Br bond lengths are 3.48 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Pd–Br bond lengths are 2.48 Å. Br1- is bonded to four equivalent K1+ and one Pd2+ atom to form a mixture of distorted corner, edge, and face-sharing BrK4Pd square pyramids.

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Materials Data on CsCrBr3 by Materials Project

CsCrBr3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with six equivalent CrBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with six equivalent CrBr6 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Cs–Br bond distances ranging from 3.88–4.05 Å. Cr2+ is bonded to six equivalent Br1- atoms to form CrBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with two equivalent CrBr6 octahedra. All Cr–Br bond lengths are 2.67 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Cr2+ atoms.

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Materials Data on AuSeBr by Materials Project

AuSeBr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a distorted square co-planar geometry to four equivalent Se2- atoms. There are two shorter (2.54 Å) and two longer (2.55 Å) Au–Se bond lengths. In the second Au3+ site, Au3+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent Se2- and two equivalent Br1- atoms. Both Au–Se bond lengths are 2.50 Å. Both Au–Br bond lengths are 2.52 Å. Se2- is bonded in a 5-coordinate geometry to three Au3+ and two equivalent Br1- atoms. There are one shorter (3.61 Å) and one longer (3.69 Å) Se–Br bond lengths. Br1- is bonded in a distorted single-bond geometry to one Au3+ and two equivalent Se2- atoms.

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Materials Data on AuBr3 by Materials Project

AuBr3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tribromogold molecules. there are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.44–2.52 Å. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.45–2.54 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Au3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Au3+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Au3+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Au3+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Au3+ atom. In the sixth Br1- site, Br1- is bonded in an L-shaped geometry to two Au3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsSnBr3 by Materials Project

CsSnBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent SnBr6 octahedra. All Cs–Br bond lengths are 4.16 Å. Sn2+ is bonded to six equivalent Br1- atoms to form SnBr6 octahedra that share corners with six equivalent SnBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–Br bond lengths are 2.94 Å. Br1- is bonded to four equivalent Cs1+ and two equivalent Sn2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrCs4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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