Materials Data on BiTeIO3 by Materials Project

Abstract

BiTeO3I crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one BiTeO3I sheet oriented in the (0, 0, 1) direction. Bi3+ is bonded in a 5-coordinate geometry to five O2- and one I1- atom. There are a spread of Bi–O bond distances ranging from 2.31–2.66 Å. The Bi–I bond length is 3.10 Å. Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and two equivalent Te4+ atoms. I1- is bonded in a 1-coordinate geometry to one Bi3+ atom.