Materials Data on KLu(MoO4)2 by Materials Project

Abstract

KLu(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.34 Å. Lu3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.23–2.70 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.80–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, two equivalent Lu3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Lu3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Lu3+, and one Mo6+ atom.