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DOE OSTI2020

Materials Data on Li2MnBr4 by Materials Project

Li2MnBr4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six equivalent LiBr6 octahedra, edges with four equivalent LiBr6 octahedra, and edges with four equivalent MnBr6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (2.77 Å) and two longer (2.79 Å) Li–Br bond lengths. Mn2+ is bonded to six Br1- atoms to form MnBr6 octahedra that share edges with two equivalent MnBr6 octahedra and edges with eight equivalent LiBr6 octahedra. There are two shorter (2.70 Å) and four longer (2.71 Å) Mn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Li1+ and one Mn2+ atom to form a mixture of corner and edge-sharing BrLi4Mn square pyramids. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Mn2+ atoms.

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Materials Data on K2PrBr5 by Materials Project

K2PrBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.39–3.65 Å. Pr3+ is bonded to seven Br1- atoms to form distorted edge-sharing PrBr7 pentagonal bipyramids. There are a spread of Pr–Br bond distances ranging from 2.97–3.06 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Pr3+ atom to form a mixture of distorted face, edge, and corner-sharing BrK4Pr trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Pr3+ atoms. In the third Br1- site, Br1- is bonded to four equivalent K1+ and one Pr3+ atom to form a mixture of distorted face, edge, and corner-sharing BrK4Pr trigonal bipyramids. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Pr3+ atom.

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Materials Data on Nd3S2Br5 by Materials Project

Nd3S2Br5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Br1- atoms. There are one shorter (2.81 Å) and one longer (2.82 Å) Nd–S bond lengths. There are a spread of Nd–Br bond distances ranging from 2.97–3.26 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four equivalent S2- and four Br1- atoms. All Nd–S bond lengths are 2.87 Å. There are a spread of Nd–Br bond distances ranging from 3.04–3.33 Å. S2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nd3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.

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Materials Data on LiGaBr4 by Materials Project

LiGaBr4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, corners with two equivalent GaBr4 tetrahedra, an edgeedge with one LiBr6 octahedra, and edges with two equivalent GaBr4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Li–Br bond distances ranging from 2.66–3.02 Å. Ga3+ is bonded to four Br1- atoms to form GaBr4 tetrahedra that share corners with two equivalent LiBr6 octahedra and edges with two equivalent LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Ga–Br bond distances ranging from 2.35–2.40 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one Li1+ and one Ga3+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ga3+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ga3+ atom. In the fourth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Li1+ and one Ga3+ atom.

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Materials Data on GaBr2 by Materials Project

GaBr2 crystallizes in the orthorhombic Pnna space group. The structure is one-dimensional and consists of two GaBr2 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Ga–Br bond lengths. In the second Ga2+ site, Ga2+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are two shorter (3.05 Å) and two longer (3.17 Å) Ga–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Ga2+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Ga2+ atoms.

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Materials Data on Tl6SBr4 by Materials Project

Tl6SBr4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to one S2- and six equivalent Br1- atoms. The Tl–S bond length is 2.98 Å. There are a spread of Tl–Br bond distances ranging from 3.39–4.05 Å. In the second Tl1+ site, Tl1+ is bonded to one S2- and four equivalent Br1- atoms to form distorted corner-sharing TlSBr4 square pyramids. The Tl–S bond length is 2.87 Å. All Tl–Br bond lengths are 3.38 Å. S2- is bonded in an octahedral geometry to six Tl1+ atoms. Br1- is bonded in a 6-coordinate geometry to eight Tl1+ atoms.

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Materials Data on CrInBr3 by Materials Project

CrInBr3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CrInBr3 sheets oriented in the (0, 1, 0) direction. Cr2+ is bonded to six Br1- atoms to form distorted edge-sharing CrBr6 octahedra. There are a spread of Cr–Br bond distances ranging from 2.51–3.28 Å. In1+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of In–Br bond distances ranging from 3.16–3.52 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cr2+ and two equivalent In1+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent Cr2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Cr2+ and three equivalent In1+ atoms.

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Materials Data on CaInBr3 by Materials Project

CaInBr3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two CaInBr3 sheets oriented in the (0, 1, 0) direction. 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 40°. There are two shorter (2.92 Å) and four longer (2.93 Å) Ca–Br bond lengths. In1+ is bonded in an L-shaped geometry to two equivalent Br1- atoms. Both In–Br bond lengths are 3.22 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent In1+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms.

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Materials Data on RbGeBr3 by Materials Project

RbGeBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.59–3.83 Å. Ge2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Ge–Br bond distances ranging from 2.57–3.38 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and two equivalent Ge2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Ge2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Ge2+ atoms.

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Materials Data on NaInBr4 by Materials Project

NaInBr4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.99–3.44 Å. In3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are three shorter (2.55 Å) and one longer (2.57 Å) In–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one In3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one In3+ atom. In the third Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Na1+ and one In3+ atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to one Na1+ and one In3+ atom.

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Materials Data on La2Br5 by Materials Project

La2Br5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent La+2.50+ sites. In the first La+2.50+ site, La+2.50+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 3.06–3.56 Å. In the second La+2.50+ site, La+2.50+ is bonded to seven Br1- atoms to form distorted edge-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 3.03–3.16 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three La+2.50+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La+2.50+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La+2.50+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three La+2.50+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to three La+2.50+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Na4Br2O by Materials Project

Na4OBr2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to one O2- and five equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing NaBr5O octahedra. The corner-sharing octahedral tilt angles are 0°. The Na–O bond length is 2.29 Å. There are one shorter (2.97 Å) and four longer (3.23 Å) Na–Br bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Na–O bond lengths are 2.28 Å. All Na–Br bond lengths are 3.23 Å. O2- is bonded to six Na1+ atoms to form corner-sharing ONa6 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 9-coordinate geometry to nine Na1+ atoms.

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Materials Data on K4Br2O by Materials Project

K4OBr2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to one O2- and five equivalent Br1- atoms. The K–O bond length is 2.59 Å. There are one shorter (3.35 Å) and four longer (3.70 Å) K–Br bond lengths. In the second K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both K–O bond lengths are 2.62 Å. All K–Br bond lengths are 3.58 Å. O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 9-coordinate geometry to nine K1+ atoms.

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Materials Data on ZrTe2Br5 by Materials Project

ZrTeBr5Te crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four tellurium molecules and two ZrTeBr5 ribbons oriented in the (0, 0, 1) direction. In each ZrTeBr5 ribbon, Zr3+ is bonded to six Br1- atoms to form edge-sharing ZrBr6 octahedra. There are a spread of Zr–Br bond distances ranging from 2.54–2.79 Å. Te1+ is bonded in a water-like geometry to two equivalent Br1- atoms. Both Te–Br bond lengths are 3.20 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zr3+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Zr3+ and one Te1+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Zr3+ atoms.

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DOE OSTI2020

Materials Data on NaGaBr4 by Materials Project

NaGaBr4 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 GaBr4 tetrahedra, and edges with two equivalent GaBr4 tetrahedra. There are a spread of Na–Br bond distances ranging from 3.00–3.20 Å. Ga3+ is bonded to four Br1- atoms to form GaBr4 tetrahedra that share corners with two equivalent NaBr6 pentagonal pyramids and edges with two equivalent NaBr6 pentagonal pyramids. There are a spread of Ga–Br bond distances ranging from 2.35–2.38 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 Ga3+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to one Na1+ and one Ga3+ atom. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on KGaBr4 by Materials Project

KGaBr4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of K–Br bond distances ranging from 3.41–3.75 Å. Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are one shorter (2.36 Å) and three longer (2.37 Å) Ga–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to one K1+ and one Ga3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ga3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Ga3+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ga3+ atom.

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Materials Data on K2UBr5 by Materials Project

K2UBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.39–3.62 Å. U3+ is bonded to seven Br1- atoms to form edge-sharing UBr7 pentagonal bipyramids. There are a spread of U–Br bond distances ranging from 2.96–3.02 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one U3+ atom to form a mixture of distorted face, edge, and corner-sharing BrK4U trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent U3+ atoms. In the third Br1- site, Br1- is bonded to four equivalent K1+ and one U3+ atom to form a mixture of distorted face, edge, and corner-sharing BrK4U trigonal bipyramids. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one U3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on MnInBr3 by Materials Project

MnInBr3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two MnInBr3 ribbons oriented in the (1, 0, 0) direction. Mn2+ is bonded to six Br1- atoms to form edge-sharing MnBr6 octahedra. There are a spread of Mn–Br bond distances ranging from 2.61–2.76 Å. In1+ is bonded in a 2-coordinate geometry to two equivalent Br1- atoms. Both In–Br bond lengths are 3.26 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Mn2+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Mn2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Mn2+ and two equivalent In1+ atoms.

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