Materials Data on YSeO3F by Materials Project

Abstract

YSeO3F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Y3+ is bonded to five O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing YO5F2 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.30–2.42 Å. There are one shorter (2.21 Å) and one longer (2.23 Å) Y–F bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Se4+ atom. F1- is bonded in a linear geometry to two equivalent Y3+ atoms.