Materials Data on YbSeO3F by Materials Project

Abstract

YbSeO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Yb–O bond distances ranging from 2.39–2.62 Å. There are one shorter (2.22 Å) and one longer (2.25 Å) Yb–F bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (1.70 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Yb3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Yb3+ and one Se4+ atom. F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Yb3+ atoms.