Materials Data on Bi2SeO6 by Materials Project

Abstract

Bi2SeO6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Bi3+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.89 Å. Se6+ is bonded to six O2- atoms to form corner-sharing SeO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.75 Å) and four longer (1.97 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Bi3+ and two equivalent Se6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Bi3+ and one Se6+ atom. In the third O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.