Materials Data on YBiO3 by Materials Project

Abstract

BiYO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.54 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.60 Å. Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.27–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Bi3+ atoms to form OYBi3 tetrahedra that share corners with twelve OYBi3 tetrahedra and edges with three equivalent OY3Bi tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OYBi3 tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Bi3+ atom to form distorted OY3Bi tetrahedra that share corners with fourteen OY3Bi tetrahedra and edges with four OYBi3 tetrahedra. In the fourth O2- site, O2- is bonded to three Y3+ and one Bi3+ atom to form a mixture of corner and edge-sharing OY3Bi tetrahedra.