Materials Data on RbSi2Mo3P6O25 by Materials Project

Abstract

RbMo3(PO3)6Si2O7 crystallizes in the trigonal P-31c space group. The structure is three-dimensional and consists of two h6si2o7 molecules and one RbMo3(PO3)6 framework. In the RbMo3(PO3)6 framework, Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rb–O bond lengths are 2.80 Å. There are two inequivalent Mo+3.67+ sites. In the first Mo+3.67+ site, Mo+3.67+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Mo–O bond lengths are 2.19 Å. In the second Mo+3.67+ site, Mo+3.67+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.18 Å) and three longer (2.31 Å) Mo–O bond lengths. P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.50 Å) and two longer (1.52 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo+3.67+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+3.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+3.67+ and one P5+ atom.