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DOE OSTI2020

Materials Data on KPb2Br5 by Materials Project

KPb2Br5 crystallizes in the monoclinic P2_1/c 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 3.47–3.60 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.01–3.53 Å. In the second Pb2+ site, Pb2+ is bonded to seven Br1- atoms to form distorted edge-sharing PbBr7 pentagonal bipyramids. There are a spread of Pb–Br bond distances ranging from 3.00–3.40 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Pb2+ atoms. In the second Br1- site, Br1- is bonded to two equivalent K1+ and two Pb2+ atoms to form BrK2Pb2 trigonal pyramids that share corners with five equivalent BrK2Pb3 trigonal bipyramids, corners with six BrK2Pb2 trigonal pyramids, an edgeedge with one BrK2Pb3 trigonal bipyramid, and edges with three BrK2Pb2 trigonal pyramids. In the third Br1- site, Br1- is bonded to two equivalent K1+ and three Pb2+ atoms to form distorted BrK2Pb3 trigonal bipyramids that share corners with thirteen BrK2Pb2 trigonal pyramids, edges with two equivalent BrK2Pb3 trigonal bipyramids, and edges with three BrK2Pb2 trigonal pyramids. In the fourth Br1- site, Br1- is bonded to four Pb2+ atoms to form distorted BrPb4 trigonal pyramids that share corners with four equivalent BrK2Pb3 trigonal bipyramids, corners with eight BrK2Pb2 trigonal pyramids, an edgeedge with one BrK2Pb3 trigonal bipyramid, and edges with two BrK2Pb2 trigonal pyramids. In the fifth Br1- site, Br1- is bonded to two equivalent K1+ and two equivalent Pb2+ atoms to form distorted BrK2Pb2 trigonal pyramids that share corners with four equivalent BrK2Pb3 trigonal bipyramids, corners with eight BrK2Pb2 trigonal pyramids, an edgeedge with one BrK2Pb3 trigonal bipyramid, and edges with three BrK2Pb2 trigonal pyramids.

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Materials Data on BrO2F by Materials Project

O2BrF is Ammonia-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four O2BrF clusters. there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.63 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.63 Å. Br5+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. The Br–F bond length is 1.89 Å. F1- is bonded in a single-bond geometry to one Br5+ atom.

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Materials Data on Li3ErBr6 by Materials Project

Li3ErBr6 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 ErBr6 octahedra, and edges with five LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–Br bond distances ranging from 2.73–2.90 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent ErBr6 octahedra, corners with four equivalent LiBr6 octahedra, edges with two equivalent ErBr6 octahedra, and edges with four equivalent LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–Br bond distances ranging from 2.73–2.91 Å. Er3+ is bonded to six Br1- atoms to form ErBr6 octahedra that share corners with two equivalent LiBr6 octahedra and edges with eight LiBr6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.78 Å) and two longer (2.80 Å) Er–Br bond lengths. 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 Er3+ atom. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Er3+ atom. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Er3+ atom.

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Materials Data on AlBr4 by Materials Project

AlBr4 is Silicon tetrafluoride-like structured and crystallizes in the cubic Fm-3c space group. The structure is zero-dimensional and consists of twenty-four AlBr4 clusters. Al is bonded in a tetrahedral geometry to four equivalent Br atoms. All Al–Br bond lengths are 2.32 Å. Br is bonded in a single-bond geometry to one Al atom.

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Materials Data on ZrBr by Materials Project

ZrBr crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six ZrBr sheets oriented in the (0, 0, 1) direction. Zr is bonded in a 3-coordinate geometry to three equivalent Br atoms. All Zr–Br bond lengths are 2.79 Å. Br is bonded in a 3-coordinate geometry to three equivalent Zr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sc7CBr12 by Materials Project

Sc7CBr12 is Calaverite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Sc+2.29+ sites. In the first Sc+2.29+ site, Sc+2.29+ is bonded to six Br1- atoms to form edge-sharing ScBr6 octahedra. There are three shorter (2.66 Å) and three longer (2.78 Å) Sc–Br bond lengths. In the second Sc+2.29+ site, Sc+2.29+ is bonded to one C4- and five Br1- atoms to form distorted ScCBr5 octahedra that share corners with three ScCBr5 octahedra and edges with six ScBr6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. The Sc–C bond length is 2.28 Å. There are a spread of Sc–Br bond distances ranging from 2.67–3.14 Å. In the third Sc+2.29+ site, Sc+2.29+ is bonded to one C4- and five Br1- atoms to form distorted ScCBr5 octahedra that share corners with three ScCBr5 octahedra and edges with six ScBr6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. The Sc–C bond length is 2.29 Å. There are a spread of Sc–Br bond distances ranging from 2.72–3.16 Å. C4- is bonded in an octahedral geometry to six Sc+2.29+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sc+2.29+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sc+2.29+ atoms. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Sc+2.29+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sc+2.29+ atoms.

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Materials Data on Rb3ZnBr5 by Materials Project

Rb3ZnBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.48–4.11 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.42–3.82 Å. Zn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are three shorter (2.43 Å) and one longer (2.46 Å) Zn–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Rb1+ atoms to form distorted face-sharing BrRb6 octahedra. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Rb1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to five Rb1+ and one Zn2+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to five Rb1+ and one Zn2+ atom.

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Materials Data on Pb3(BrO)2 by Materials Project

Pb3O2Br2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and three Br1- atoms. There are two shorter (2.39 Å) and two longer (2.49 Å) Pb–O bond lengths. There are two shorter (3.53 Å) and one longer (3.67 Å) Pb–Br bond lengths. In the second Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Br1- atoms. Both Pb–O bond lengths are 2.26 Å. There are a spread of Pb–Br bond distances ranging from 3.04–3.68 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Br1- atoms. Both Pb–O bond lengths are 2.31 Å. There are a spread of Pb–Br bond distances ranging from 3.16–3.81 Å. O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms.

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Materials Data on Ti7Br16 by Materials Project

Ti7Br16 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ti+2.29+ sites. In the first Ti+2.29+ site, Ti+2.29+ is bonded to six Br1- atoms to form edge-sharing TiBr6 octahedra. There are two shorter (2.60 Å) and four longer (2.68 Å) Ti–Br bond lengths. In the second Ti+2.29+ site, Ti+2.29+ is bonded to six Br1- atoms to form distorted edge-sharing TiBr6 octahedra. There are a spread of Ti–Br bond distances ranging from 2.51–2.86 Å. In the third Ti+2.29+ site, Ti+2.29+ is bonded to six Br1- atoms to form distorted edge-sharing TiBr6 octahedra. There are a spread of Ti–Br bond distances ranging from 2.50–2.88 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ti+2.29+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Ti+2.29+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Ti+2.29+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms.

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Materials Data on InGaBr4 by Materials Project

InGaBr4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two InGaBr4 ribbons oriented in the (1, 0, 1) direction. there are two inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are two shorter (3.42 Å) and two longer (3.46 Å) In–Br bond lengths. In the second In1+ site, In1+ is bonded in a 2-coordinate geometry to two equivalent Br1- atoms. Both In–Br bond lengths are 3.34 Å. Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Ga–Br bond distances ranging from 2.35–2.38 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In1+ and one Ga3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Ga3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Ga3+ atom.

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Materials Data on Nb3Tl2Br9 by Materials Project

Nb3Tl2Br9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form corner-sharing NbBr5 square pyramids. There are four shorter (2.62 Å) and one longer (2.85 Å) Nb–Br bond lengths. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form distorted corner-sharing NbBr5 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.61–2.89 Å. Tl1+ is bonded in a 4-coordinate geometry to ten Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.27–4.18 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two Nb+2.33+ and one Tl1+ atom. In the second Br1- site, Br1- is bonded in a distorted trigonal planar geometry to one Nb+2.33+ and two equivalent Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ and four equivalent Tl1+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ and two equivalent Tl1+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.33+ and two equivalent Tl1+ atoms. In the sixth Br1- site, Br1- is bonded to one Nb+2.33+ and three equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing BrNbTl3 tetrahedra.

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Materials Data on CsBa2Br5 by Materials Project

CsBa2Br5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.64–4.20 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.33–3.47 Å. In the second Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted edge-sharing BaBr7 pentagonal bipyramids. There are a spread of Ba–Br bond distances ranging from 3.24–3.40 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent Cs1+ and three Ba2+ atoms to form distorted BrCs2Ba3 square pyramids that share corners with four equivalent BrCs2Ba3 square pyramids, corners with four equivalent BrBa4 tetrahedra, edges with three BrCs2Ba3 square pyramids, an edgeedge with one BrBa4 tetrahedra, and a faceface with one BrCs2Ba3 square pyramid. In the second Br1- site, Br1- is bonded to two equivalent Cs1+ and three Ba2+ atoms to form distorted BrCs2Ba3 square pyramids that share corners with eight BrCs2Ba3 square pyramids, corners with two equivalent BrBa4 tetrahedra, an edgeedge with one BrCs2Ba3 square pyramid, edges with two equivalent BrBa4 tetrahedra, and a faceface with one BrCs2Ba3 square pyramid. In the third Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with six BrCs2Ba3 square pyramids, corners with two equivalent BrBa4 tetrahedra, edges with three BrCs2Ba3 square pyramids, and an edgeedge with one BrBa4 tetrahedra. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Ba2+ atoms. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2Pd(IBr2)2 by Materials Project

Cs2Pd(IBr2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to four equivalent I1- and eight equivalent Br1- atoms. All Cs–I bond lengths are 4.43 Å. All Cs–Br bond lengths are 3.88 Å. Pd4+ is bonded in an octahedral geometry to two equivalent I1- and four equivalent Br1- atoms. Both Pd–I bond lengths are 3.13 Å. All Pd–Br bond lengths are 2.48 Å. I1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Pd4+, one I1-, and eight equivalent Br1- atoms. The I–I bond length is 2.88 Å. There are four shorter (3.94 Å) and four longer (3.99 Å) I–Br bond lengths. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+, one Pd4+, and four equivalent I1- atoms.

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Materials Data on Ba5Si(Br3O2)2 by Materials Project

Ba5SiO4Br6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to three O2- and six Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.96 Å. There are a spread of Ba–Br bond distances ranging from 3.29–3.86 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two equivalent O2- and six Br1- atoms. Both Ba–O bond lengths are 2.69 Å. There are a spread of Ba–Br bond distances ranging from 3.20–3.46 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two O2- and seven Br1- atoms. There are one shorter (2.64 Å) and one longer (2.74 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.24–3.87 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Si4+ atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Ba2+ atoms to form distorted corner-sharing BrBa6 octahedra. The corner-sharing octahedral tilt angles are 21°. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four 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 3-coordinate geometry to six Ba2+ atoms.

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Materials Data on SnHg2(SBr)2 by Materials Project

Hg2Sn(SBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted T-shaped geometry to two S2- and one Br1- atom. There are one shorter (2.36 Å) and one longer (2.38 Å) Hg–S bond lengths. The Hg–Br bond length is 3.38 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to three S2- and one Br1- atom. There are a spread of Hg–S bond distances ranging from 2.38–3.25 Å. The Hg–Br bond length is 3.43 Å. Sn2+ is bonded to one S2- and three Br1- atoms to form distorted edge-sharing SnSBr3 trigonal pyramids. The Sn–S bond length is 2.91 Å. There are a spread of Sn–Br bond distances ranging from 2.68–3.03 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one Sn2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Hg2+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Sn2+ atoms.

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Materials Data on TeBrO3F5 by Materials Project

TeO3BrF5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four TeO3BrF5 clusters. Te6+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.92 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.63 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te6+ and one Br5+ atom. The O–Br bond length is 2.01 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.63 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.

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Materials Data on Cu6PS5Br by Materials Project

Cu6PS5Br crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.28 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to three S2- and one Br1- atom to form CuS3Br tetrahedra that share corners with two equivalent PS4 tetrahedra and corners with six CuS3Br tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.34 Å. The Cu–Br bond length is 2.61 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. All Cu–S bond lengths are 2.27 Å. In the fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.27 Å) Cu–S bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to three S2- and one Br1- atom to form CuS3Br tetrahedra that share corners with two equivalent PS4 tetrahedra and corners with six CuS3Br tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.32 Å. The Cu–Br bond length is 2.73 Å. In the sixth Cu1+ site, Cu1+ is bonded to three S2- and one Br1- atom to form CuS3Br tetrahedra that share corners with two equivalent PS4 tetrahedra and corners with six CuS3Br tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.36 Å. The Cu–Br bond length is 2.60 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with six CuS3Br tetrahedra. There are two shorter (2.07 Å) and two longer (2.08 Å) P–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one P5+ atom to form SCu3P tetrahedra that share corners with three equivalent SCu6 octahedra and corners with six SCu3P tetrahedra. The corner-sharing octahedra tilt angles range from 45–69°. In the second S2- site, S2- is bonded to six Cu1+ atoms to form distorted corner-sharing SCu6 octahedra. In the third S2- site, S2- is bonded to three Cu1+ and one P5+ atom to form SCu3P tetrahedra that share corners with three equivalent SCu6 octahedra and corners with six SCu3P tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. In the fourth S2- site, S2- is bonded to three Cu1+ and one P5+ atom to form SCu3P tetrahedra that share corners with three equivalent SCu6 octahedra and corners with six SCu3P tetrahedra. The corner-sharing octahedra tilt angles range from 44–68°. In the fifth S2- site, S2- is bonded to three Cu1+ and one P5+ atom to form SCu3P tetrahedra that share corners with three equivalent SCu6 octahedra and corners with six SCu3P tetrahedra. The corner-sharing octahedra tilt angles range from 45–65°. Br1- is bonded in a distorted trigonal planar geometry to three Cu1+ atoms.

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Materials Data on RbSbBrF3 by Materials Project

RbSbBrF3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to three equivalent Br1- and seven F1- atoms. There are a spread of Rb–Br bond distances ranging from 3.57–4.01 Å. There are a spread of Rb–F bond distances ranging from 2.87–3.32 Å. Sb3+ is bonded in a 3-coordinate geometry to two equivalent Br1- and three F1- atoms. Both Sb–Br bond lengths are 3.08 Å. There are a spread of Sb–F bond distances ranging from 1.99–2.01 Å. Br1- is bonded in a 6-coordinate geometry to three equivalent Rb1+, two equivalent Sb3+, and two equivalent F1- atoms. There are one shorter (3.32 Å) and one longer (3.33 Å) Br–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Sb3+, and two equivalent Br1- atoms.

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