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DOE OSTI2020

Materials Data on LiBrN by Materials Project

LiNBr crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LiNBr sheet oriented in the (1, 0, 0) direction. Li is bonded to one N and three equivalent Br atoms to form a mixture of edge and corner-sharing LiBr3N tetrahedra. The Li–N bond length is 2.23 Å. There are one shorter (2.50 Å) and two longer (2.53 Å) Li–Br bond lengths. N is bonded in a single-bond geometry to one Li atom. Br is bonded in a trigonal non-coplanar geometry to three equivalent Li atoms.

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Materials Data on K2TlAuBr6 by Materials Project

K2AuTlBr6 is (Cubic) Perovskite-derived structured and 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, faces with four equivalent AuBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All K–Br bond lengths are 3.97 Å. Au3+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.72 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.89 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Au3+, and one Tl1+ atom.

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Materials Data on BaBr3 by Materials Project

BaBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Br atoms to form a mixture of corner and face-sharing BaBr12 cuboctahedra. There are six shorter (3.46 Å) and six longer (3.68 Å) Ba–Br bond lengths. Br is bonded in a see-saw-like geometry to four equivalent Ba atoms.

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Materials Data on Pr3Br by Materials Project

Pr3Br crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a distorted see-saw-like geometry to four equivalent Br atoms. There are two shorter (3.47 Å) and two longer (3.61 Å) Pr–Br bond lengths. Br is bonded to twelve equivalent Pr atoms to form a mixture of face and corner-sharing BrPr12 cuboctahedra.

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Materials Data on K2AlAgBr6 by Materials Project

K2AgAlBr6 is (Cubic) Perovskite-derived structured and 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, faces with four equivalent AgBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All K–Br bond lengths are 3.81 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.85 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.53 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Ag1+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on La2SbS5Br by Materials Project

La2SbS5Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to seven S2- and three equivalent Br1- atoms. There are a spread of La–S bond distances ranging from 2.99–3.15 Å. There are one shorter (3.33 Å) and two longer (3.36 Å) La–Br bond lengths. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of La–S bond distances ranging from 3.00–3.08 Å. The La–Br bond length is 3.15 Å. Sb5+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.41–2.77 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three La3+ and one S2- atom to form distorted SLa3S tetrahedra that share corners with four equivalent SLa3S tetrahedra, a cornercorner with one SLa3Sb2 trigonal bipyramid, corners with five equivalent SLa3Sb trigonal pyramids, edges with two equivalent SLa3Sb2 trigonal bipyramids, and a faceface with one SLa3S tetrahedra. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent La3+, one Sb5+, and one Br1- atom. The S–Br bond length is 3.23 Å. In the third S2- site, S2- is bonded to three La3+ and two equivalent Sb5+ atoms to form distorted SLa3Sb2 trigonal bipyramids that share corners with two equivalent SLa3S tetrahedra, corners with four equivalent SLa3Sb2 trigonal bipyramids, corners with three equivalent SLa3Sb trigonal pyramids, edges with four equivalent SLa3S tetrahedra, and edges with two equivalent SLa3Sb trigonal pyramids. In the fourth S2- site, S2- is bonded to three La3+ and one Sb5+ atom to form distorted SLa3Sb trigonal pyramids that share corners with ten equivalent SLa3S tetrahedra, corners with three equivalent SLa3Sb2 trigonal bipyramids, corners with two equivalent SLa3Sb trigonal pyramids, and edges with two equivalent SLa3Sb2 trigonal bipyramids. Br1- is bonded in a 4-coordinate geometry to four La3+ and one S2- atom.

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Materials Data on Cs2AgAsBr6 by Materials Project

Cs2AgAsBr6 is (Cubic) Perovskite-derived structured and 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, faces with four equivalent AgBr6 octahedra, and faces with four equivalent AsBr6 octahedra. All Cs–Br bond lengths are 3.93 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AsBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.86 Å. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.69 Å. Br1- is bonded to four equivalent Cs1+, one Ag1+, and one As3+ atom to form a mixture of distorted edge, corner, and face-sharing BrCs4AgAs octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on Ba2Br2F by Materials Project

Ba2Br2F is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ba2Br2F cluster. Ba is bonded in a linear geometry to one Br and one F atom. The Ba–Br bond length is 2.90 Å. The Ba–F bond length is 2.49 Å. Br is bonded in a single-bond geometry to one Ba atom. F is bonded in a linear geometry to two equivalent Ba atoms.

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Materials Data on Cs2KAlBr6 by Materials Project

Cs2KAlBr6 is (Cubic) Perovskite-derived structured and 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, faces with four equivalent KBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All Cs–Br bond lengths are 4.06 Å. K1+ is bonded to six equivalent Br1- atoms to form KBr6 octahedra that share corners with six equivalent AlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.19 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.53 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Al3+ atom.

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Materials Data on K2TlAsBr6 by Materials Project

K2TlAsBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form distorted KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent TlBr6 octahedra, and faces with four equivalent AsBr6 octahedra. All K–Br bond lengths are 4.08 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent AsBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.10 Å. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.67 Å. Br1- is bonded in a linear geometry to four equivalent K1+, one Tl1+, and one As3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Hg2Br2N by Materials Project

Hg2NBr2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to five Br1- atoms to form corner-sharing HgBr5 trigonal bipyramids. There are a spread of Hg–Br bond distances ranging from 2.62–3.11 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent N2- and four Br1- atoms. Both Hg–N bond lengths are 2.08 Å. There are a spread of Hg–Br bond distances ranging from 3.25–3.62 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent N2- and four Br1- atoms. Both Hg–N bond lengths are 2.08 Å. There are a spread of Hg–Br bond distances ranging from 3.25–3.62 Å. N2- is bonded in a trigonal planar geometry to three Hg2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to eight Hg2+ atoms to form distorted corner-sharing BrHg8 hexagonal bipyramids. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ atoms.

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Materials Data on Cs2KScBr6 by Materials Project

Cs2KScBr6 is (Cubic) Perovskite-derived structured and 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, faces with four equivalent KBr6 octahedra, and faces with four equivalent ScBr6 octahedra. All Cs–Br bond lengths are 4.13 Å. K1+ is bonded to six equivalent Br1- atoms to form KBr6 octahedra that share corners with six equivalent ScBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.17 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Br bond lengths are 2.67 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Sc3+ atom.

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Materials Data on Zr2Te4Br2O11 by Materials Project

Zr2Te4O11Br2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of corner and edge-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.04–2.35 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of corner and edge-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.05–2.35 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Br1- atoms. There are a spread of Te–O bond distances ranging from 1.85–1.97 Å. There are one shorter (3.01 Å) and one longer (3.47 Å) Te–Br bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There is one shorter (1.88 Å) and two longer (1.89 Å) Te–O bond length. The Te–Br bond length is 3.46 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.85–1.97 Å. The Te–Br bond length is 2.98 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.11 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Te4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Te4+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three Te4+ atoms.

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Materials Data on Hg6S4IBr3 by Materials Project

Hg6S4IBr3 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two S2- and four Br1- atoms to form distorted HgS2Br4 octahedra that share corners with eight HgS2Br4 octahedra, corners with two equivalent HgS2IBr2 trigonal bipyramids, edges with four HgS2Br4 octahedra, edges with two equivalent HgS2IBr2 trigonal bipyramids, and faces with two equivalent HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. There are one shorter (2.37 Å) and one longer (2.48 Å) Hg–S bond lengths. There are a spread of Hg–Br bond distances ranging from 3.30–3.47 Å. In the second Hg2+ site, Hg2+ is bonded to two S2- and four Br1- atoms to form distorted HgS2Br4 octahedra that share corners with eight HgS2Br4 octahedra, corners with two equivalent HgS2IBr2 trigonal bipyramids, edges with four HgS2Br4 octahedra, edges with two equivalent HgS2IBr2 trigonal bipyramids, and faces with two equivalent HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. There are one shorter (2.37 Å) and one longer (2.48 Å) Hg–S bond lengths. There are a spread of Hg–Br bond distances ranging from 3.34–3.52 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent S2-, one I1-, and two equivalent Br1- atoms to form distorted HgS2IBr2 trigonal bipyramids that share corners with four HgS2Br4 octahedra, corners with five equivalent HgS2IBr2 trigonal bipyramids, and edges with four HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 69–82°. Both Hg–S bond lengths are 2.61 Å. The Hg–I bond length is 2.85 Å. There are one shorter (3.06 Å) and one longer (3.52 Å) Hg–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two Hg2+ atoms. In the second S2- site, S2- is bonded to four Hg2+ atoms to form SHg4 tetrahedra that share corners with two equivalent SHg4 tetrahedra and edges with four equivalent BrHg6 octahedra. I1- is bonded in a linear geometry to two equivalent Hg2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted body-centered cubic geometry to eight Hg2+ atoms. In the second Br1- site, Br1- is bonded to six Hg2+ atoms to form distorted BrHg6 octahedra that share corners with two equivalent BrHg6 octahedra, edges with two equivalent BrHg6 octahedra, and edges with four equivalent SHg4 tetrahedra. The corner-sharing octahedral tilt angles are 27°.

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Materials Data on Sm2TlBr5 by Materials Project

Sm2TlBr5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.97–3.18 Å. In the second Sm2+ site, Sm2+ is bonded to seven Br1- atoms to form distorted edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.98–3.11 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.31–3.93 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Sm2+ and three equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the fifth Br1- site, Br1- is bonded to four Sm2+ atoms to form a mixture of distorted edge and corner-sharing BrSm4 tetrahedra.

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Materials Data on Li3InBr6 by Materials Project

Li3InBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two 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 three equivalent InBr6 octahedra, and edges with five LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–Br bond distances ranging from 2.71–2.89 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent InBr6 octahedra, corners with four equivalent LiBr6 octahedra, edges with two equivalent InBr6 octahedra, and edges with four equivalent LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–Br bond distances ranging from 2.73–2.95 Å. In3+ is bonded to six Br1- atoms to form InBr6 octahedra that share corners with two equivalent LiBr6 octahedra and edges with eight LiBr6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–Br bond distances ranging from 2.70–2.75 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom.

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Materials Data on RePbBrO4 by Materials Project

RePbO4Br crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. Pb2+ is bonded in a 7-coordinate geometry to three O2- and four equivalent Br1- atoms. There are two shorter (2.54 Å) and one longer (2.75 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 2.96–3.45 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ and one Br1- atom. The O–Br bond length is 3.29 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+, one Pb2+, and two equivalent Br1- atoms. There are one shorter (3.46 Å) and one longer (3.58 Å) O–Br bond lengths. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb2+ atom. Br1- is bonded in a 1-coordinate geometry to four equivalent Pb2+ and five O2- atoms.

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Materials Data on K2TlGaBr6 by Materials Project

K2TlGaBr6 is (Cubic) Perovskite-derived structured and 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, faces with four equivalent TlBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All K–Br bond lengths are 4.04 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent GaBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.12 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.57 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Tl1+, and one Ga3+ atom.

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