Materials Data on Bi2AsO6 by Materials Project

Bi2AsO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ 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. In the second Bi+3.50+ site, Bi+3.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.64 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.50+ and one As5+ atom. 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 distorted trigonal planar geometry to three Bi+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.50+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.50+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.50+ and one As5+ atom.