Materials Data on Cu2NiTeO6 by Materials Project

NiCu2TeO6 is Hausmannite-derived structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with two equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are four shorter (2.03 Å) and two longer (2.26 Å) Ni–O bond lengths. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with two equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ni–O bond distances ranging from 2.03–2.26 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.41 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.38 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.39 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.40 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two NiO6 octahedra and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Te–O bond distances ranging from 1.95–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ni4+, two Cu2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ni4+, two Cu2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ni4+, one Cu2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ni4+, two Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ni4+, two Cu2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu2+ and one Te4+ atom.