Materials Data on LuSeO3F by Materials Project

Abstract

LuSeO3F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Lu3+ is bonded to five O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing LuO5F2 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.24–2.37 Å. There are one shorter (2.15 Å) and one longer (2.16 Å) Lu–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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Se4+ atom. F1- is bonded in a linear geometry to two equivalent Lu3+ atoms.