Materials Data on SrU(MoO4)4 by Materials Project

Abstract

SrUMo4O16 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form SrO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.48–2.58 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent SrO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.82–2.47 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.59 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.58 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Sr2+ and one U6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Mo6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Mo6+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Mo6+ atom.