Materials Data on Co3Ni2Te3O16 by Materials Project

Co3Ni2Te3O16 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with four TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 2.01–2.14 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Co–O bond distances ranging from 1.89–1.96 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent NiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Co–O bond distances ranging from 1.85–2.18 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Ni–O bond distances ranging from 2.08–2.18 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ni–O bond distances ranging from 2.04–2.17 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Te–O bond distances ranging from 1.90–2.03 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Te–O bond distances ranging from 1.90–2.03 Å. In the third Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Te–O bond distances ranging from 1.97–2.01 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+, one Ni4+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ni4+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Co4+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Co4+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+, one Ni4+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co4+, one Ni4+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co4+, one Ni4+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni4+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Co4+ and one Ni4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Co4+, one Ni4+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co4+, one Ni4+, and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+, one Ni4+, and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co4+ and one Ni4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+, one Ni4+, and one Te4+ atom.