Materials Data on YCdBiO4 by Materials Project

Abstract

CdBiYO4 is Aluminum carbonitride-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.14–2.92 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.62 Å. Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cd2+ and two equivalent Bi3+ atoms to form OCd2Bi2 tetrahedra that share corners with eight OCd2Bi2 tetrahedra and edges with two equivalent OY2CdBi tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+, two equivalent Cd2+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two equivalent Y3+, one Cd2+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OY2CdBi tetrahedra.