Materials Data on CdBi3O7 by Materials Project

Abstract

CdBi3O7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cd2+ is bonded to four O2- atoms to form distorted CdO4 tetrahedra that share corners with three equivalent BiO7 hexagonal pyramids and corners with six equivalent CdO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.30 Å. There are three inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three equivalent CdO4 tetrahedra and edges with six equivalent BiO7 hexagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.29–2.47 Å. In the second Bi4+ site, Bi4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.42 Å. In the third Bi4+ site, Bi4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.41 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Bi4+ atoms. In the second O2- site, O2- is bonded to four Bi4+ atoms to form OBi4 tetrahedra that share corners with nine OBi4 tetrahedra and edges with six OCdBi3 tetrahedra. In the third O2- site, O2- is bonded to three equivalent Cd2+ and one Bi4+ atom to form corner-sharing OCd3Bi tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Bi4+ atoms. In the fifth O2- site, O2- is bonded to one Cd2+ and three equivalent Bi4+ atoms to form a mixture of distorted edge and corner-sharing OCdBi3 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi4+ atoms to form distorted OBi4 tetrahedra that share corners with nine OCdBi3 tetrahedra and edges with three equivalent OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Bi4+ atoms.