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DOE OSTI2020

Materials Data on BiIO by Materials Project

BiOI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BiOI sheet oriented in the (0, 0, 1) direction. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.36 Å. All Bi–I bond lengths are 3.41 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.

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Materials Data on BiSbO4 by Materials Project

BiSbO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.77 Å. Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (1.99 Å) and four longer (2.04 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and two equivalent Sb5+ atoms.

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Materials Data on BiSeI by Materials Project

BiSeI crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two BiSeI ribbons oriented in the (1, 0, 0) direction. Bi3+ is bonded to three equivalent Se2- and two equivalent I1- atoms to form distorted edge-sharing BiSe3I2 square pyramids. There are one shorter (2.74 Å) and two longer (2.90 Å) Bi–Se bond lengths. Both Bi–I bond lengths are 3.24 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. I1- is bonded in a distorted L-shaped geometry to two equivalent Bi3+ atoms.

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Materials Data on BiBrO by Materials Project

BiOBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BiOBr sheet oriented in the (0, 0, 1) direction. 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 3.22 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.

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Materials Data on BiOF by Materials Project

BiOF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Bi3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent F1- atoms. All Bi–O bond lengths are 2.30 Å. There are one shorter (2.70 Å) and four longer (2.84 Å) Bi–F bond lengths. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. F1- is bonded in a 5-coordinate geometry to five equivalent Bi3+ atoms.

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Materials Data on BiPbClO2 by Materials Project

PbBiO2Cl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Pb–O bond lengths are 2.47 Å. There are two shorter (3.33 Å) and two longer (3.41 Å) Pb–Cl bond lengths. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.25 Å. There are two shorter (3.49 Å) and two longer (3.53 Å) Bi–Cl bond lengths. O2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi2Pb2 tetrahedra. Cl1- is bonded in a distorted body-centered cubic geometry to four equivalent Pb2+ and four equivalent Bi3+ atoms.

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Materials Data on SrTa2Bi2O9 by Materials Project

SrBi2Ta2O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.08 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Ta–O bond distances ranging from 1.90–2.13 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.65 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ta5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms.

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Materials Data on Nb2Bi2PbO9 by Materials Project

PbBi2Nb2O9 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra and faces with four equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Nb–O bond distances ranging from 1.90–2.20 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with four equivalent PbO12 cuboctahedra, faces with four equivalent PbO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are four shorter (2.80 Å) and eight longer (2.82 Å) Pb–O bond lengths. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.96 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and four equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and four equivalent Bi3+ atoms.

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Materials Data on Ba2BiSbO6 by Materials Project

Ba2BiSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.39 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. All Bi–O bond lengths are 2.34 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. All Sb–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+, one Bi3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+, one Bi3+, and one Sb5+ atom.

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Materials Data on Bi2O3 by Materials Project

Bi2O3 is Antimony trioxide-like structured and crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. 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 2.16–2.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Bi3+ atoms.

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Materials Data on BiF3 by Materials Project

BiF3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.28–2.49 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Bi3+ atoms.

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Materials Data on BiF3 by Materials Project

BiF3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Bi3+ is bonded in a distorted body-centered cubic geometry to fourteen F1- atoms. There are eight shorter (2.50 Å) and six longer (2.88 Å) Bi–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Bi3+ and four equivalent F1- atoms to form a mixture of face, edge, and corner-sharing FBi4F4 tetrahedra. All F–F bond lengths are 2.50 Å. In the second F1- site, F1- is bonded in a 6-coordinate geometry to six equivalent Bi3+ and eight equivalent F1- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BiSCl by Materials Project

BiSCl crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two BiSCl ribbons oriented in the (1, 0, 0) direction. Bi3+ is bonded to three equivalent S2- and two equivalent Cl1- atoms to form distorted edge-sharing BiS3Cl2 square pyramids. There are one shorter (2.62 Å) and two longer (2.75 Å) Bi–S bond lengths. Both Bi–Cl bond lengths are 2.90 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BiSBr by Materials Project

BiSBr crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two BiSBr ribbons oriented in the (1, 0, 0) direction. Bi3+ is bonded to three equivalent S2- and two equivalent Br1- atoms to form distorted edge-sharing BiS3Br2 square pyramids. There are one shorter (2.62 Å) and two longer (2.76 Å) Bi–S bond lengths. Both Bi–Br bond lengths are 3.04 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. Br1- is bonded in a distorted L-shaped geometry to two equivalent Bi3+ atoms.

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Materials Data on Bi2Pt2O7 by Materials Project

Bi2Pt2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pt4+ is bonded to six equivalent O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Pt–O bond lengths are 2.06 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.28 Å) and six longer (2.56 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pt4+ and two equivalent Bi3+ atoms.

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Materials Data on Bi(BO2)3 by Materials Project

BiB3O6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BiO6 pentagonal pyramids. There is two shorter (1.45 Å) and two longer (1.51 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with four equivalent BiO6 pentagonal pyramids and corners with two equivalent BO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.16–2.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2Bi2O7 by Materials Project

Bi2Sn2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Sn–O bond lengths are 2.10 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.33 Å) and six longer (2.62 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sn4+ and two equivalent Bi3+ atoms.

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Materials Data on NbBiO4 by Materials Project

BiNbO4 is Brookite-derived structured and crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.88–2.25 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.76 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom.

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