Materials Data on Sr2NiTeO6 by Materials Project

Abstract

Sr2NiTeO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.11 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are four shorter (2.08 Å) and two longer (2.11 Å) Ni–O bond lengths. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There is four shorter (1.95 Å) and two longer (1.96 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Ni4+, and one Te4+ atom to form a mixture of distorted edge and corner-sharing OSr4NiTe octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Ni4+, and one Te4+ atom.