Materials Data on Bi4O7 by Materials Project

Abstract

Bi4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with two equivalent BiO7 pentagonal bipyramids, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.15 Å) and two longer (2.16 Å) Bi–O bond lengths. In the second Bi+3.50+ site, Bi+3.50+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with two BiO6 octahedra, edges with two BiO6 octahedra, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Bi–O bond distances ranging from 2.27–2.72 Å. In the third Bi+3.50+ site, Bi+3.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with two equivalent BiO7 pentagonal bipyramids, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Bi–O bond distances ranging from 2.12–2.18 Å. In the fourth Bi+3.50+ site, Bi+3.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.91 Å. In the fifth Bi+3.50+ site, Bi+3.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.90 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.50+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Bi+3.50+ atoms. In the fourth O2- site, O2- is bonded to four Bi+3.50+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.50+ atoms.