Materials Data on LaFeTeO6 by Materials Project

Abstract

LaFeTeO6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six equivalent FeO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are four shorter (2.45 Å) and two longer (2.50 Å) La–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LaO6 octahedra and edges with three equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Fe–O bond distances ranging from 1.94–2.10 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LaO6 octahedra and edges with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Te–O bond distances ranging from 1.94–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Fe3+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Fe3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Fe3+, and one Te6+ atom.