Materials Data on Er2TeO6 by Materials Project

Abstract

Er2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent ErO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Er–O bond distances ranging from 2.22–2.34 Å. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent ErO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Er–O bond distances ranging from 2.20–2.32 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent ErO6 octahedra and edges with three equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. All Te–O bond lengths are 1.96 Å. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent ErO6 octahedra and edges with three equivalent ErO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Te–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Er3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Er3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Er3+ and one Te6+ atom.