Materials Data on SrTeO4 by Materials Project

Abstract

SrTeO4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with four equivalent SrO6 octahedra, corners with six equivalent TeO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Sr–O bond distances ranging from 2.53–2.59 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent SrO6 octahedra, an edgeedge with one SrO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Te–O bond distances ranging from 1.88–2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Te6+ atoms.