Materials Data on BiTeO4 by Materials Project

Abstract

BiTeO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.70 Å. In the second Bi2+ site, Bi2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.52 Å. In the third Bi2+ site, Bi2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.78 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.95–2.03 Å. In the second Te6+ site, Te6+ is bonded to five O2- atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Te–O bond distances ranging from 1.92–2.43 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Bi2+ and two Te6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Bi2+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Bi2+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Bi2+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Bi2+ and two Te6+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Bi2+ and one Te6+ atom.