Materials Data on Y4CdMo3O16 by Materials Project

Abstract

Y4CdMo3O16 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.53 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.28 Å) and six longer (2.48 Å) Y–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.79 Å) and two longer (1.82 Å) Mo–O bond length. Cd2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.26 Å) and six longer (2.61 Å) Cd–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+, one Mo6+, and one Cd2+ atom. In the third O2- site, O2- is bonded to three equivalent Y3+ and one Cd2+ atom to form OY3Cd tetrahedra that share corners with four equivalent OY3Cd tetrahedra and edges with three equivalent OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with four equivalent OY4 tetrahedra and edges with three equivalent OY3Cd tetrahedra.