Materials Data on YbCu(MoO4)2 by Materials Project

Abstract

YbCu(MoO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.35–2.57 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.89 Å. Cu1+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.86 Å) and one longer (1.90 Å) Cu–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Mo6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Mo6+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Mo6+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and one Mo6+ atom.