Materials Data on Li2CePr(MoO4)4 by Materials Project

Abstract

Li2PrCe(MoO4)4 is Zircon-derived structured and crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.53 Å) Li–O bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.50 Å) Pr–O bond lengths. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.50 Å) Ce–O bond lengths. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Pr3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Pr3+, and one Mo6+ atom.