Materials Data on YSeO3 by Materials Project

Abstract

YSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to seven O atoms to form distorted edge-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.18–2.49 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.12–2.47 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. In the second Se site, Se is bonded in a water-like geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.82 Å) Se–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Y and one Se atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Y and one Se atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Y and one Se atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Se atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Y atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Se atom.