Materials Data on La(BiO2)2 by Materials Project

Abstract

La(BiO2)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three La(BiO2)2 sheets oriented in the (0, 0, 1) direction. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.51 Å) and two longer (2.67 Å) La–O bond lengths. Bi+2.50+ is bonded to four O2- atoms to form corner-sharing BiO4 trigonal pyramids. There are one shorter (2.15 Å) and three longer (2.36 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent La3+ and one Bi+2.50+ atom to form OLa3Bi tetrahedra that share corners with nine equivalent OLa3Bi tetrahedra, corners with three equivalent OLaBi3 trigonal pyramids, edges with three equivalent OLa3Bi tetrahedra, and edges with three equivalent OLaBi3 trigonal pyramids. In the second O2- site, O2- is bonded to one La3+ and three equivalent Bi+2.50+ atoms to form distorted OLaBi3 trigonal pyramids that share corners with three equivalent OLa3Bi tetrahedra, corners with seven equivalent OLaBi3 trigonal pyramids, and edges with three equivalent OLa3Bi tetrahedra.