Materials Data on Gd3Se4O12F by Materials Project

Abstract

Gd3Se4O12F crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Gd–O bond distances ranging from 2.38–2.59 Å. The Gd–F bond length is 2.39 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.72 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Se4+ atom. F1- is bonded in a distorted trigonal planar geometry to three equivalent Gd3+ atoms.