Materials Data on BiO2 by Materials Project

Abstract

BiO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen 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 2.11–2.31 Å. In the second Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.53 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 2.12–2.31 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 octahedra tilt angles range from 49–59°. There are a spread of Bi–O bond distances ranging from 2.29–2.42 Å. In the fifth Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Bi–O bond distances ranging from 2.16–2.34 Å. In the sixth 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 2.24–2.53 Å. In the seventh Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Bi–O bond distances ranging from 2.14–2.28 Å. In the eighth Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Bi–O bond distances ranging from 2.14–2.25 Å. In the ninth Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Bi–O bond distances ranging from 2.16–2.24 Å. In the tenth Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Bi–O bond distances ranging from 2.17–2.29 Å. In the eleventh Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Bi–O bond distances ranging from 2.29–2.35 Å. In the twelfth Bi site, Bi is bonded to six O atoms to form a mixture of distorted edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Bi–O bond distances ranging from 2.29–2.54 Å. In the thirteenth Bi site, Bi is bonded to six O atoms to form a mixture of distorted edge and corner-sharing BiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Bi–O bond distances ranging from 2.27–2.61 Å. In the fourteenth Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Bi–O bond distances ranging from 2.12–2.33 Å. In the fifteenth 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 2.15–2.27 Å. In the sixteenth Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.72 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three 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 trigonal non-coplanar geometry to three Bi atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fifth O site, O is bonded in a distorted trigonal planar 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 distorted trigonal non-coplanar geometry to three Bi atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the ninth O site, O is bonded in a 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 trigonal planar geometry to three Bi atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the sixteenth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the seventeenth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to three Bi atoms. In the nineteenth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the twenty-first O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twenty-second O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twenty-fourth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the twenty-eighth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twenty-ninth O site, O is bonded in a distorted tetrahedral geometry to four Bi atoms. In the thirtieth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the thirty-second O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms.