Materials Data on Bi2Te2SeO10 by Materials Project

Abstract

Bi2Te2SeO10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.69 Å. Te6+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. Se2- is bonded in a tetrahedral geometry to four O2- atoms. All Se–O bond lengths are 1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi5+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi5+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi5+ and one Te6+ atom.