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DOE OSTI2020

Materials Data on K9Bi(PS4)4 by Materials Project

K9Bi(PS4)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.78 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.68 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.87 Å. In the fourth K1+ site, K1+ is bonded to eight S2- atoms to form distorted KS8 hexagonal bipyramids that share corners with eight KS8 hexagonal bipyramids, an edgeedge with one BiS6 octahedra, and edges with four PS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.24–3.76 Å. In the fifth K1+ site, K1+ is bonded to eight S2- atoms to form distorted KS8 hexagonal bipyramids that share corners with eight equivalent KS8 hexagonal bipyramids, edges with two equivalent BiS6 octahedra, and edges with four PS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.25–3.46 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent PS4 tetrahedra, edges with four KS8 hexagonal bipyramids, and edges with two equivalent PS4 tetrahedra. There are four shorter (2.86 Å) and two longer (2.91 Å) Bi–S bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with three KS8 hexagonal bipyramids and an edgeedge with one BiS6 octahedra. There are a spread of P–S bond distances ranging from 2.03–2.09 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one BiS6 octahedra and edges with three KS8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 71°. There are a spread of P–S bond distances ranging from 2.04–2.11 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four K1+, one Bi3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+, one Bi3+, and one P5+ atom. In the fifth S2- site, S2- is bonded to five K1+ and one P5+ atom to form distorted edge-sharing SK5P octahedra. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Bi3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four K1+ and one P5+ atom.

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Materials Data on Zn2BiPO6 by Materials Project

BiZn2PO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.06–2.11 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.12 Å. Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–3.07 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Zn2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OZn2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Zn2+, two equivalent Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Bi3+, and one P5+ atom.

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Materials Data on CdGe(BiO3)2 by Materials Project

CdGe(BiO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.62 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ge4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Cd2+, one Ge4+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Cd2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCd2Bi2 tetrahedra.

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Materials Data on In2GaBiS6 by Materials Project

In2GaBiS6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, corners with three equivalent GaS4 tetrahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of In–S bond distances ranging from 2.57–2.77 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, edges with four equivalent InS6 octahedra, and edges with two equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of In–S bond distances ranging from 2.62–2.75 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent InS6 octahedra, corners with two equivalent GaS4 tetrahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Ga–S bond distances ranging from 2.27–2.36 Å. Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.31 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three In3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent In3+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to two equivalent In3+ and three equivalent Bi3+ atoms to form distorted edge-sharing SIn2Bi3 square pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Ga3+ atoms. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent In3+ and one Ga3+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Bi3+ atoms.

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Materials Data on NaBi2Sb3O11 by Materials Project

NaBi2Sb3O11 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.46 Å) and six longer (2.59 Å) Na–O bond lengths. Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.86 Å. Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing ONaBi3 tetrahedra. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Bi3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Bi3+, and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba3BiRu2O9 by Materials Project

Ba3Ru2BiO9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.37 Å. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BiO6 octahedra and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Ru–O bond distances ranging from 1.97–2.06 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are four shorter (2.30 Å) and two longer (2.32 Å) Bi–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ru+4.50+ atoms to form distorted corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+4.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ru+4.50+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Ru+4.50+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ru+4.50+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on InBiO3 by Materials Project

BiInO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of In–O bond distances ranging from 2.17–2.29 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent In3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NaBi2AuO5 by Materials Project

NaAuBi2O5 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.57 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.03 Å. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Au3+, and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing ONaBi2Au tetrahedra. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Bi3+ atoms to form corner-sharing ONa2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Au3+, and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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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 TiZn(BiO3)2 by Materials Project

TiZn(BiO3)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.79 Å) and four longer (1.96 Å) Ti–O bond length. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.90 Å) and four longer (2.10 Å) Zn–O bond lengths. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to one Ti4+, one Zn2+, and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OTiZnBi2 tetrahedra.

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Materials Data on MnBiS2Cl by Materials Project

MnBiS2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to four S2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing MnS4Cl2 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.54 Å) and two longer (2.66 Å) Mn–S bond lengths. Both Mn–Cl bond lengths are 2.57 Å. Bi3+ is bonded in a 7-coordinate geometry to five S2- and two equivalent Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–3.03 Å. Both Bi–Cl bond lengths are 3.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn2+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three equivalent Bi3+ atoms. Cl1- is bonded in a distorted water-like geometry to two equivalent Mn2+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CdBiS2Cl by Materials Project

CdBiS2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to four S2- and two equivalent Cl1- atoms to form a mixture of corner and edge-sharing CdS4Cl2 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cd–S bond distances ranging from 2.63–2.84 Å. Both Cd–Cl bond lengths are 2.69 Å. Bi3+ is bonded in a 7-coordinate geometry to five S2- and two equivalent Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–3.01 Å. Both Bi–Cl bond lengths are 3.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cd2+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three equivalent Bi3+ atoms. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ErGeBiO5 by Materials Project

BiErGeO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with five equivalent GeO4 tetrahedra and edges with three equivalent ErO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.29–2.40 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five equivalent ErO7 pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. Bi3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Ge4+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Bi3+ atoms to form edge-sharing OEr2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge4+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ti4Bi2O11 by Materials Project

Bi2Ti4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Ti–O bond distances ranging from 1.90–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–27°. There are a spread of Ti–O bond distances ranging from 1.81–2.28 Å. Bi3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–3.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to one Ti4+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OTiBi3 tetrahedra. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on InBi2S4Cl by Materials Project

InBi2S4Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. In3+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are two shorter (2.62 Å) and four longer (2.69 Å) In–S bond lengths. Bi3+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.32 Å. Both Bi–Cl bond lengths are 3.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one In3+, three equivalent Bi3+, and two equivalent Cl1- atoms. Both S–Cl bond lengths are 3.66 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent In3+, three equivalent Bi3+, and one Cl1- atom. The S–Cl bond length is 3.47 Å. Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ and six S2- atoms.

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Materials Data on CsNb2BiO7 by Materials Project

CsBiNb2O7 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.30 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.45 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Nb5+ and two equivalent Bi3+ atoms.

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Materials Data on FeBiSbS4 by Materials Project

FeBiSbS4 is Krennerite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to six S2- atoms to form edge-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.19–2.36 Å. Bi3+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.63–3.23 Å. Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.58–3.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe2+ and three equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Fe2+, two equivalent Bi3+, and two equivalent Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe2+ and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Fe2+ and two equivalent Bi3+ atoms.

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Materials Data on CdBiSe2Br by Materials Project

CdBiSe2Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to four Se2- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing CdSe4Br2 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.78 Å) and two longer (2.97 Å) Cd–Se bond lengths. Both Cd–Br bond lengths are 2.82 Å. Bi3+ is bonded in a 5-coordinate geometry to five Se2- and two equivalent Br1- atoms. There are a spread of Bi–Se bond distances ranging from 2.74–3.15 Å. Both Bi–Br bond lengths are 3.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cd2+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three equivalent Bi3+ atoms. Br1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ and two equivalent Bi3+ atoms.

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