Materials Data on La3Bi3O11 by Materials Project

Abstract

La3Bi3O11 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All La–O bond lengths are 2.60 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.00 Å. Bi+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Bi–O bond distances ranging from 2.20–2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two equivalent Bi+4.33+ atoms to form a mixture of distorted edge and corner-sharing OLa2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent La3+ and two equivalent Bi+4.33+ atoms. In the third O2- site, O2- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra.