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DOE OSTI2020

Materials Data on NaBrO3 by Materials Project

NaBrO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two hydrobromic acid molecules and one Na2O6Br framework. In the Na2O6Br framework, there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.96 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.85 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.73 Å. In the fourth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.10 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.80 Å. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one O2- atom. The O–O bond length is 1.33 Å. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two O2- atoms. There is one shorter (1.45 Å) and one longer (1.56 Å) O–O bond length. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one O2- atom. The O–O bond length is 1.34 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two O2- atoms. The O–O bond length is 1.45 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.80 Å. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two O2- atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two O2- atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one O2- atom. There are two inequivalent Br5+ sites. In the first Br5+ site, Br5+ is bonded in a single-bond geometry to one O2- atom. In the second Br5+ site, Br5+ is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on LiSm2Br5 by Materials Project

LiSm2Br5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six Br1- atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Li–Br bond distances ranging from 2.55–3.10 Å. Sm2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.81–3.35 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Sm2+ atoms to form distorted BrSm4 trigonal pyramids that share corners with eight equivalent BrLiSm3 tetrahedra, edges with two equivalent BrLiSm3 tetrahedra, and edges with two equivalent BrSm4 trigonal pyramids. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Sm2+ atoms. In the third Br1- site, Br1- is bonded to one Li1+ and three equivalent Sm2+ atoms to form distorted BrLiSm3 tetrahedra that share corners with three equivalent BrLiSm3 tetrahedra, corners with four equivalent BrSm4 trigonal pyramids, edges with two equivalent BrLiSm3 tetrahedra, and an edgeedge with one BrSm4 trigonal pyramid.

36 MATERIALS SCIENCE↗
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Materials Data on LiBrO3 by Materials Project

LiO3Br crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four LiO3Br ribbons oriented in the (0, 1, 0) direction. Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Li1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Br5+ atom. The O–Br bond length is 1.73 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Br5+ atom. The O–Br bond length is 1.73 Å. Br5+ is bonded in a water-like geometry to two O2- atoms.

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Materials Data on PrC2BrO7 by Materials Project

PrC2O7Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.28–2.89 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Pr3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Pr3+ and one Br5+ atom. The O–Br bond length is 1.94 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Br5+ atom. The O–Br bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one C3+ atom. Br5+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms.

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Materials Data on Bi4IBr3 by Materials Project

BiBiBr2Bi2IBr crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four bismuth molecules; four Bi2IBr ribbons oriented in the (1, 0, 0) direction; and four BiBr2 ribbons oriented in the (1, 0, 0) direction. In each Bi2IBr ribbon, there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a distorted single-bond geometry to one I1- atom. The Bi–I bond length is 3.87 Å. In the second Bi1+ site, Bi1+ is bonded in a rectangular see-saw-like geometry to two equivalent I1- and two equivalent Br1- atoms. Both Bi–I bond lengths are 3.13 Å. Both Bi–Br bond lengths are 2.96 Å. I1- is bonded in a distorted L-shaped geometry to three Bi1+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In each BiBr2 ribbon, Bi1+ is bonded in a square co-planar geometry to four Br1- atoms. There are two shorter (2.95 Å) and two longer (2.96 Å) Bi–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sr2Cu(BrO)2 by Materials Project

Sr2CuO2Br2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent O2- and two equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing SrBr2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.47 Å. Both Sr–Br bond lengths are 3.29 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Cu–Br bond lengths are 2.47 Å. O2- is bonded in a square co-planar geometry to four equivalent Sr2+ atoms. Br1- is bonded in a square co-planar geometry to two equivalent Sr2+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Al2Br7N by Materials Project

(Al2Br7)2N2 is Millerite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules and four Al2Br7 clusters. In each Al2Br7 cluster, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Br1- atoms to form corner-sharing AlBr4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.46 Å) Al–Br bond lengths. In the second Al3+ site, Al3+ is bonded to four Br1- atoms to form corner-sharing AlBr4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.46 Å) Al–Br bond lengths. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two Al3+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2RbScBr6 by Materials Project

(K)2RbScBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one RbScBr6 framework. In the RbScBr6 framework, Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 octahedra that share corners with six equivalent ScBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Br bond lengths are 3.23 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent RbBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Br bond lengths are 2.65 Å. Br1- is bonded in a linear geometry to one Rb1+ and one Sc3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Mo3Br6O by Materials Project

Mo3OBr6 is Indium structured and crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of two Mo3OBr6 clusters. there are two inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are one shorter (2.54 Å) and four longer (2.71 Å) Mo–Br bond lengths. In the second Mo+2.67+ site, Mo+2.67+ is bonded in a distorted single-bond geometry to one O2- and four equivalent Br1- atoms. The Mo–O bond length is 1.72 Å. All Mo–Br bond lengths are 2.87 Å. O2- is bonded in a single-bond geometry to one Mo+2.67+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mo+2.67+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Mo+2.67+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba2Co4BrO7 by Materials Project

Ba2Co4BrO7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Br1- atom. There are a spread of Ba–O bond distances ranging from 2.76–3.05 Å. The Ba–Br bond length is 3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three O2- and four equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.63 Å. There are a spread of Ba–Br bond distances ranging from 3.50–3.76 Å. There are five inequivalent Co+2.75+ sites. In the first Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra and edges with eight CoO6 octahedra. There are four shorter (2.02 Å) and two longer (2.06 Å) Co–O bond lengths. In the second Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra and edges with eight CoO6 octahedra. There are four shorter (2.03 Å) and two longer (2.07 Å) Co–O bond lengths. In the third Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. In the fourth Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent CoO4 tetrahedra, and edges with three CoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Co–O bond distances ranging from 2.05–2.13 Å. In the fifth Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.11 Å) and four longer (2.13 Å) Co–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.75+ atoms. In the second O2- site, O2- is bonded to one Ba2+ and four Co+2.75+ atoms to form a mixture of distorted corner and edge-sharing OBaCo4 trigonal bipyramids. In the third O2- site, O2- is bonded to one Ba2+ and four Co+2.75+ atoms to form a mixture of distorted corner and edge-sharing OBaCo4 trigonal bipyramids. In the fourth O2- site, O2- is bonded to one Ba2+ and four Co+2.75+ atoms to form a mixture of distorted corner and edge-sharing OBaCo4 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Co+2.75+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Co+2.75+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+2.75+ atoms. Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.

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Materials Data on Bi2C3(BrN)9 by Materials Project

CN3C2Bi2(N2Br3)3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two diaziridinimine molecules and two C2Bi2(N2Br3)3 clusters. In each C2Bi2(N2Br3)3 cluster, C4+ is bonded in a trigonal planar geometry to three N+1.22- atoms. There is two shorter (1.34 Å) and one longer (1.41 Å) C–N bond length. Bi4+ is bonded to six Br1- atoms to form distorted face-sharing BiBr6 octahedra. There are a spread of Bi–Br bond distances ranging from 2.67–3.50 Å. There are three inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a single-bond geometry to one C4+ atom. In the second N+1.22- site, N+1.22- is bonded in a single-bond geometry to one C4+ atom. In the third N+1.22- site, N+1.22- is bonded in a distorted bent 120 degrees geometry to one C4+ and one Br1- atom. The N–Br bond length is 1.88 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Bi4+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Bi4+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Bi4+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Bi4+ and one N+1.22- atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Bi4+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Bi4+ atoms.

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Materials Data on FeS4Br4N5 by Materials Project

FeNBr4(NS)4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and four FeNBr4 clusters. In each FeNBr4 cluster, Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Fe–Br bond distances ranging from 2.29–2.71 Å. N+1.80+ is bonded in a single-bond geometry to one Br1- atom. The N–Br bond length is 1.79 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the second Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Fe3+ and one N+1.80+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom.

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Materials Data on CoBr2(N3O)2 by Materials Project

CoN5Br2NO2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four nitrous acid molecules and two CoN5Br2 ribbons oriented in the (0, 0, 1) direction. In each CoN5Br2 ribbon, Co4+ is bonded in a trigonal bipyramidal geometry to five N+1.67- atoms. There are a spread of Co–N bond distances ranging from 1.56–1.98 Å. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a single-bond geometry to one Co4+ atom. In the second N+1.67- site, N+1.67- is bonded in a 1-coordinate geometry to one Co4+ and one Br5+ atom. The N–Br bond length is 1.83 Å. In the third N+1.67- site, N+1.67- is bonded in a 1-coordinate geometry to one Co4+ and one Br5+ atom. The N–Br bond length is 1.82 Å. Br5+ is bonded in a water-like geometry to two N+1.67- atoms.

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Materials Data on PrBrCl2 by Materials Project

PrBrCl2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two Br1- and seven Cl1- atoms. There are one shorter (3.11 Å) and one longer (3.15 Å) Pr–Br bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.92–3.01 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to four Br1- and five Cl1- atoms. There are two shorter (3.05 Å) and two longer (3.07 Å) Pr–Br bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.93–3.15 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms.

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Materials Data on Cs3Er2Br9 by Materials Project

Cs3Er2Br9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with four equivalent ErBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with four equivalent ErBr6 octahedra. The corner-sharing octahedra tilt angles range from 12–29°. There are a spread of Cs–Br bond distances ranging from 3.95–4.17 Å. Er3+ is bonded to six Br1- atoms to form ErBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and a faceface with one ErBr6 octahedra. There are three shorter (2.69 Å) and three longer (2.89 Å) Er–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Er3+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Er3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on KSnBr3 by Materials Project

KSnBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of K–Br bond distances ranging from 3.55–3.90 Å. Sn2+ is bonded to six Br1- atoms to form edge-sharing SnBr6 octahedra. There are a spread of Sn–Br bond distances ranging from 2.79–3.23 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Sn2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three equivalent Sn2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TlCuBr6 by Materials Project

(Na)2CuTlBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one CuTlBr6 framework. In the CuTlBr6 framework, Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.57 Å. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent CuBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.85 Å. Br1- is bonded in a linear geometry to one Cu1+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on NbBi4BrO8 by Materials Project

Bi4NbO8Br crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There are a spread of Nb–O bond distances ranging from 1.88–2.23 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.75 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.32 Å. There are a spread of Bi–Br bond distances ranging from 3.47–3.63 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.86 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are three shorter (2.24 Å) and one longer (2.33 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.50–3.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. Br1- is bonded in a distorted body-centered cubic geometry to eight Bi3+ atoms.

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