Materials Data on Y2(Mo2O7)3 by Materials Project

Abstract

Y2(Mo2O7)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.06–2.79 Å. In the second Y3+ site, Y3+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.07–2.83 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Mo–O bond distances ranging from 1.83–2.06 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There is four shorter (1.93 Å) and two longer (1.94 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of Mo–O bond distances ranging from 1.80–2.19 Å. In the fourth Mo6+ site, Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of Mo–O bond distances ranging from 1.92–1.97 Å. In the fifth Mo6+ site, Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–42°. There are a spread of Mo–O bond distances ranging from 1.83–2.07 Å. In the sixth Mo6+ site, Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There is two shorter (1.89 Å) and four longer (2.02 Å) Mo–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Y3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Y3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two equivalent Mo6+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two equivalent Mo6+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Mo6+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+ and two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Mo6+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms.