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Materials Data on Ba3In2Br2O5 by Materials Project

Ba3In2O5Br2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Br1- atoms. All Ba–O bond lengths are 2.75 Å. There are four shorter (3.34 Å) and one longer (3.74 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent InBrO5 square pyramids. There are four shorter (3.06 Å) and eight longer (3.22 Å) Ba–O bond lengths. In3+ is bonded to five O2- and one Br1- atom to form distorted InBrO5 square pyramids that share corners with five equivalent InBrO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are one shorter (2.10 Å) and four longer (2.18 Å) In–O bond lengths. The In–Br bond length is 3.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one In3+ atom.

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Materials Data on Sr4Br6O by Materials Project

Sr4OBr6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to one O2- and seven Br1- atoms. The Sr–O bond length is 2.42 Å. There are a spread of Sr–Br bond distances ranging from 3.13–3.44 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Sr–O bond length is 2.40 Å. There are three shorter (3.20 Å) and three longer (3.37 Å) Sr–Br bond lengths. O2- is bonded in a tetrahedral geometry to four Sr2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Sr2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Sr2+ atoms.

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Materials Data on Ag2BrNO3 by Materials Project

Ag2NO3Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six O2- and two equivalent Br1- atoms to form distorted AgBr2O6 hexagonal bipyramids that share corners with two equivalent AgBr2O6 hexagonal bipyramids, corners with five equivalent AgBr3O4 pentagonal bipyramids, edges with three equivalent AgBr3O4 pentagonal bipyramids, faces with two equivalent AgBr2O6 hexagonal bipyramids, and a faceface with one AgBr3O4 pentagonal bipyramid. There are a spread of Ag–O bond distances ranging from 2.67–2.98 Å. There are one shorter (2.71 Å) and one longer (2.73 Å) Ag–Br bond lengths. In the second Ag1+ site, Ag1+ is bonded to four equivalent O2- and three equivalent Br1- atoms to form distorted AgBr3O4 pentagonal bipyramids that share corners with five equivalent AgBr2O6 hexagonal bipyramids, corners with two equivalent AgBr3O4 pentagonal bipyramids, edges with three equivalent AgBr2O6 hexagonal bipyramids, edges with four equivalent AgBr3O4 pentagonal bipyramids, and a faceface with one AgBr2O6 hexagonal bipyramid. There are two shorter (2.71 Å) and two longer (2.75 Å) Ag–O bond lengths. There are two shorter (2.87 Å) and one longer (3.00 Å) Ag–Br bond lengths. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ag1+ and one N5+ atom. Br1- is bonded to five Ag1+ atoms to form a mixture of distorted edge and corner-sharing BrAg5 trigonal bipyramids.

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Materials Data on Tl2OsCBr2OF3 by Materials Project

Os2Tl4COBr4F6CO crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four formaldehyde molecules and one Os2Tl4COBr4F6 sheet oriented in the (-1, 0, 2) direction. In the Os2Tl4COBr4F6 sheet, there are two inequivalent Os1+ sites. In the first Os1+ site, Os1+ is bonded in a 5-coordinate geometry to two Br1- and three F1- atoms. There are one shorter (2.48 Å) and one longer (2.49 Å) Os–Br bond lengths. There are two shorter (2.02 Å) and one longer (2.12 Å) Os–F bond lengths. In the second Os1+ site, Os1+ is bonded in a 5-coordinate geometry to two Br1- and three F1- atoms. Both Os–Br bond lengths are 2.48 Å. There are a spread of Os–F bond distances ranging from 2.02–2.10 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Tl–F bond distances ranging from 2.66–2.97 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Tl–F bond distances ranging from 2.76–3.10 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two F1- atoms. Both Tl–F bond lengths are 2.91 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to one O2- and four F1- atoms. The Tl–O bond length is 3.19 Å. There are a spread of Tl–F bond distances ranging from 2.67–2.98 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.18 Å. O2- is bonded in a distorted single-bond geometry to one Tl1+ and one C4+ atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Os1+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Os1+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Os1+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Os1+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Os1+ and three Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Os1+ and three Tl1+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Os1+ and three Tl1+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Os1+ and three Tl1+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Os1+ and two equivalent Tl1+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Os1+ and two Tl1+ atoms.

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Materials Data on Ba5Re3BrO15 by Materials Project

Ba5Re3O15Br crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.33 Å. There are one shorter (3.50 Å) and one longer (3.70 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.84 Å. Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing OBa3Re tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+, one Re7+, and one Br1- atom. The O–Br bond length is 3.55 Å. Br1- is bonded in a 9-coordinate geometry to six equivalent Ba2+ and three equivalent O2- atoms.

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Materials Data on Bi4Te2Br2O9 by Materials Project

Bi4Te2O9Br2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Bi2O2Br sheet oriented in the (0, 0, 1) direction and one Te2O5 sheet oriented in the (0, 0, 1) direction. In the Bi2O2Br sheet, there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.35 Å. All Bi–Br bond lengths are 3.30 Å. In the second Bi3+ site, Bi3+ is bonded in a 10-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.36 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.34 Å. All Bi–Br bond lengths are 3.23 Å. O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. Br1- is bonded in a 12-coordinate geometry to four Bi3+ atoms. In the Te2O5 sheet, there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a square pyramidal geometry to five O2- atoms. There are one shorter (1.91 Å) and four longer (2.10 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Te–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom.

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Materials Data on MnBiS2Br by Materials Project

MnBiS2Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent MnS2Br4 octahedra and edges with two equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.53 Å) and four longer (2.67 Å) Mn–S bond lengths. In the second Mn2+ site, Mn2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form MnS2Br4 octahedra that share corners with two equivalent MnS6 octahedra and edges with two equivalent MnS2Br4 octahedra. The corner-sharing octahedral tilt angles are 42°. Both Mn–S bond lengths are 2.57 Å. All Mn–Br bond lengths are 2.70 Å. Bi3+ is bonded in a 5-coordinate geometry to five S2- and three equivalent Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.61–3.04 Å. There are two shorter (3.60 Å) and one longer (3.64 Å) Bi–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Bi3+ atoms. Br1- is bonded in a distorted L-shaped geometry to two equivalent Mn2+ and three equivalent Bi3+ atoms.

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Materials Data on Zn2TeBr2O3 by Materials Project

Zn2TeO3Br2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of two Zn2TeO3Br2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- and one Br1- atom to form distorted ZnBrO4 square pyramids that share corners with two equivalent ZnBrO4 square pyramids and corners with three equivalent ZnBr2O2 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.22 Å. The Zn–Br bond length is 2.53 Å. In the second Zn2+ site, Zn2+ is bonded to two O2- and two Br1- atoms to form distorted corner-sharing ZnBr2O2 tetrahedra. There are one shorter (1.98 Å) and one longer (2.03 Å) Zn–O bond lengths. There are one shorter (2.37 Å) and one longer (2.45 Å) Zn–Br bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Te4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Zn2+ atoms.

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Materials Data on Ba5Ru2Br2O9 by Materials Project

Ba5Ru2Br2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Br1- atoms. All Ba–O bond lengths are 2.58 Å. There are one shorter (3.43 Å) and three longer (3.58 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Br1- atom. There are three shorter (2.73 Å) and six longer (3.00 Å) Ba–O bond lengths. The Ba–Br bond length is 3.31 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six equivalent RuO6 octahedra. There are six shorter (2.97 Å) and six longer (2.98 Å) Ba–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one RuO6 octahedra. There are three shorter (1.90 Å) and three longer (2.11 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru5+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ru5+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.

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Materials Data on Eu2B5BrO9 by Materials Project

Eu2B5O9Br crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to seven O2- and two Br1- atoms. There are a spread of Eu–O bond distances ranging from 2.57–3.07 Å. There are one shorter (3.04 Å) and one longer (3.10 Å) Eu–Br bond lengths. In the second Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to seven O2- and two Br1- atoms. There are a spread of Eu–O bond distances ranging from 2.55–3.12 Å. There are one shorter (3.03 Å) and one longer (3.13 Å) Eu–Br bond lengths. 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 two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second 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 third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.50 Å) B–O bond length. 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 1.46–1.50 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 1.45–1.53 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Eu2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Eu2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Eu2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Eu2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Eu2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Eu2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Eu2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Eu2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Eu2+ and two B3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Eu2+ atoms. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Eu2+ atoms.

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Materials Data on Eu4Br6O by Materials Project

Eu4OBr6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 1-coordinate geometry to one O2- and seven Br1- atoms. The Eu–O bond length is 2.39 Å. There are a spread of Eu–Br bond distances ranging from 3.09–3.40 Å. In the second Eu2+ site, Eu2+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Eu–O bond length is 2.36 Å. There are three shorter (3.16 Å) and three longer (3.34 Å) Eu–Br bond lengths. O2- is bonded in a tetrahedral geometry to four Eu2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Eu2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Eu2+ atoms.

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Materials Data on Nd3Si2S8Br by Materials Project

Nd3Si2S8Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Nd–S bond distances ranging from 2.92–3.07 Å. The Nd–Br bond length is 3.42 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Nd–S bond distances ranging from 2.89–3.34 Å. The Nd–Br bond length is 3.04 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. Br1- is bonded in a 1-coordinate geometry to three Nd3+ atoms.

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Materials Data on PBrNF by Materials Project

PFNBr crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four PFNBr clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent N3-, one Br1-, and one F1- atom to form distorted corner-sharing PBrN2F tetrahedra. Both P–N bond lengths are 1.59 Å. The P–Br bond length is 2.18 Å. The P–F bond length is 1.57 Å. In the second P5+ site, P5+ is bonded to two N3-, one Br1-, and one F1- atom to form distorted corner-sharing PBrN2F tetrahedra. Both P–N bond lengths are 1.59 Å. The P–Br bond length is 2.18 Å. The P–F bond length is 1.57 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.

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Materials Data on Pr3Si2S8Br by Materials Project

Pr3Si2S8Br crystallizes in the monoclinic C2/c 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 eight S2- and one Br1- atom. There are a spread of Pr–S bond distances ranging from 2.94–3.09 Å. The Pr–Br bond length is 3.42 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Pr–S bond distances ranging from 2.91–3.32 Å. The Pr–Br bond length is 3.08 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. Br1- is bonded in a 1-coordinate geometry to three Pr3+ atoms.

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Materials Data on La3Si2S8Br by Materials Project

La3Si2S8Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first 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 2.96–3.14 Å. The La–Br bond length is 3.40 Å. 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 2.93–3.35 Å. The La–Br bond length is 3.14 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. Br1- is bonded in a 1-coordinate geometry to three La3+ atoms.

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Materials Data on Ba5P3BrO12 by Materials Project

Ba5P3O12Br crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.08 Å. Both Ba–Br bond lengths are 3.36 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BrBa6O6 cuboctahedra. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one P5+, and one Br1- atom. The O–Br bond length is 3.48 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom. Br1- is bonded to six equivalent Ba2+ and six equivalent O2- atoms to form distorted BrBa6O6 cuboctahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent BrBa6O6 cuboctahedra.

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Materials Data on K2HgBr2(NO6)2 by Materials Project

K2HgBr2(NO6)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.19 Å. Hg2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.62 Å) Hg–O bond lengths. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Hg2+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Hg2+, and one Br5+ atom. The O–Br bond length is 1.71 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Br5+ atom. The O–Br bond length is 1.67 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.

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DOE OSTI2020

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 29–30°. There are a spread of Nb–O bond distances ranging from 1.89–2.22 Å. There are four inequivalent Bi3+ sites. In the first 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 2.24–2.32 Å. There are a spread of Bi–Br bond distances ranging from 3.50–3.58 Å. In the second 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 2.26–2.81 Å. In the third 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 2.23–2.33 Å. There are a spread of Bi–Br bond distances ranging from 3.48–3.60 Å. In the fourth 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 2.26–2.81 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Bi3+ atoms. 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 2-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. Br1- is bonded in a distorted body-centered cubic geometry to eight Bi3+ atoms.

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