Materials Data on Bi2SeO7 by Materials Project
Bi2SeO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.54 Å. In the second Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.90 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi4+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Bi4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi4+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi4+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi4+ and one Se6+ atom.