Materials Data on LiPr(MoO4)2 by Materials Project

Abstract

LiPr(MoO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.73 Å. Pr3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.93 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pr3+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Pr3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Pr3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Pr3+, and one Mo6+ atom.