Materials Data on Li2FeTeO6 by Materials Project

Abstract

Li2FeTeO6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Li2FeTeO6 sheet oriented in the (-1, 1, 0) direction. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.75–2.32 Å. In the second Li site, Li is bonded in a distorted water-like geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.35–2.46 Å. Fe is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.69–2.54 Å. Te is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.14 Å) and one longer (1.24 Å) Te–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Fe and one Te atom. In the second O site, O is bonded in a 1-coordinate geometry to one Fe atom. In the third O site, O is bonded in a 2-coordinate geometry to two Li and one Fe atom. In the fourth O site, O is bonded in a water-like geometry to two Li atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Li and one Fe atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one Te atom.