Materials Data on LaBiO4 by Materials Project

Abstract

LaBiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.70 Å. Bi5+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two equivalent Bi5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Bi5+ atom.