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DOE OSTI2020

Materials Data on Bi4O5 by Materials Project

Bi4O5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Bi+2.50+ sites. In the first Bi+2.50+ site, Bi+2.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.90 Å. In the second Bi+2.50+ site, Bi+2.50+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO5 square pyramid, a cornercorner with one BiO4 trigonal pyramid, and edges with four BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.53 Å. In the third Bi+2.50+ site, Bi+2.50+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO5 square pyramid, corners with three equivalent BiO4 trigonal pyramids, and edges with four BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.27–2.45 Å. In the fourth Bi+2.50+ site, Bi+2.50+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share corners with four BiO5 square pyramids and corners with two equivalent BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.42 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+2.50+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+2.50+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+2.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3O5 by Materials Project

Bi3O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Bi+3.33+ sites. In the first Bi+3.33+ site, Bi+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.79 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Bi–O bond distances ranging from 2.17–2.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.33+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.33+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Bi+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiO2 by Materials Project

BiO2 is Hydrophilite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Bi–O bond distances ranging from 2.25–2.30 Å. In the second Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Bi–O bond distances ranging from 2.23–2.31 Å. In the third Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Bi–O bond distances ranging from 2.24–2.29 Å. In the fourth Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Bi–O bond distances ranging from 2.22–2.30 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the second O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the third O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiO2 by Materials Project

BiO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two BiO2 sheets oriented in the (0, 0, 1) direction. Bi is bonded in a 6-coordinate geometry to six equivalent O atoms. All Bi–O bond lengths are 2.41 Å. O is bonded in a 3-coordinate geometry to three equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiO2 by Materials Project

BiO2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form edge-sharing BiO6 octahedra. All Bi–O bond lengths are 2.30 Å. In the second Bi site, Bi is bonded to six O atoms to form edge-sharing BiO6 octahedra. All Bi–O bond lengths are 2.29 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiO2 by Materials Project

BiO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.21 Å. In the second Bi site, Bi is bonded to six O atoms to form distorted edge-sharing BiO6 octahedra. There are four shorter (2.41 Å) and two longer (2.44 Å) Bi–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three Bi atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2O3 by Materials Project

Bi2O3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.35 Å) and two longer (2.54 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2O3 by Materials Project

Bi2O3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Bi3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.34–2.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form OBi4 tetrahedra that share corners with six equivalent OBi6 octahedra, corners with six equivalent OBi4 tetrahedra, edges with three equivalent OBi6 octahedra, and edges with three equivalent OBi4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–57°. In the second O2- site, O2- is bonded to six equivalent Bi3+ atoms to form OBi6 octahedra that share corners with twelve equivalent OBi4 tetrahedra, edges with six equivalent OBi6 octahedra, and edges with six equivalent OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3O2 by Materials Project

Bi(BiO)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two bismuth molecules and two BiO sheets oriented in the (0, 0, 1) direction. In each BiO sheet, Bi+1.33+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.35 Å. O2- is bonded to four equivalent Bi+1.33+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗