DOI: 10.17188/1282813
title: Materials Data on BiTeO4 by Materials Project

description: BiTeO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.72 Å. In the second Bi2+ site, Bi2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.65 Å. In the third Bi2+ site, Bi2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.47 Å. In the fourth Bi2+ site, Bi2+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.56 Å. There are four inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.27 Å. In the second Te6+ site, Te6+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.29 Å. In the third Te6+ site, Te6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–2.58 Å. In the fourth Te6+ site, Te6+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.26 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one O2- atom. The O–O bond length is 1.47 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Bi2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi2+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Bi2+ and two Te6+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Bi2+ and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Bi2+ and two Te6+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi2+ and two Te6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi2+ and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi2+ and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi2+ and one Te6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one O2- atom. In the fifteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Bi2+ and one O2- atom. The O–O bond length is 1.48 Å. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+, one Te6+, and one O2- atom.