Materials Data on BiO2 by Materials Project

Abstract

BiO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share a cornercorner with one BiO4 tetrahedra and edges with three BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.07–2.33 Å. In the second Bi site, Bi is bonded to six O atoms to form distorted edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.31–2.50 Å. In the third 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 2.12–2.20 Å. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.81 Å. In the fifth Bi site, Bi is bonded to six O atoms to form distorted edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.36–2.46 Å. In the sixth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share a cornercorner with one BiO4 tetrahedra and edges with three BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.06–2.31 Å. In the seventh 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 2.13–2.21 Å. In the eighth 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 2.13–2.22 Å. In the ninth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent BiO4 tetrahedra and edges with five BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.23 Å. In the tenth Bi site, Bi is bonded to six O atoms to form distorted BiO6 octahedra that share corners with two equivalent BiO4 tetrahedra and edges with five BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.45 Å. In the eleventh Bi site, Bi is bonded to six O atoms to form distorted BiO6 octahedra that share corners with two equivalent BiO4 tetrahedra and edges with five BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.45 Å. In the twelfth Bi site, Bi is bonded to four O atoms to form corner-sharing BiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Bi–O bond distances ranging from 2.11–2.42 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Bi atoms. In the second O site, O is bonded in a water-like geometry to two Bi atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three Bi atoms. In the fourth O site, O is bonded in a water-like geometry to two Bi atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to four Bi atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the fifteenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the twenty-third O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms.