Materials Data on Bi2TeO6 by Materials Project

Abstract

Bi2TeO6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.46 Å. Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.90 Å) and four longer (2.00 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te6+ atoms. In the third O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.