Materials Data on Y2Mo(SeO4)3 by Materials Project

Abstract

Y2MoSe3O12 crystallizes in the triclinic P-1 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 2.33–2.50 Å. In the second 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 2.32–2.48 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.38 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.78 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.80 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.75 Å) and one longer (1.76 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Mo6+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Mo6+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Mo6+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Se4+ atom.