Materials Data on LaCu(MoO4)2 by Materials Project

Abstract

LaCu(MoO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.93 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 1.77–1.88 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 1.79–1.81 Å. Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+, one Mo6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Mo6+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Mo6+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Mo6+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one Mo6+, and one Cu1+ atom.