Materials Data on DySeO3 by Materials Project

Abstract

DySeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to seven O atoms to form distorted edge-sharing DyO7 pentagonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.17–2.48 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Dy–O bond distances ranging from 2.11–2.47 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 are a spread of Se–O bond distances ranging from 1.72–1.76 Å. 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 (1.81 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 Dy and one Se atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Dy and one Se atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Dy and one Se atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Dy and one Se atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Dy atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Dy and one Se atom.