DOI: 10.17188/1663790
title: Materials Data on Ni3(TeO4)2 by Materials Project

description: Ni3(TeO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Ni–O bond distances ranging from 2.00–2.11 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Ni–O bond distances ranging from 2.00–2.11 Å. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Ni–O bond distances ranging from 2.00–2.10 Å. In the fourth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Ni–O bond distances ranging from 2.01–2.10 Å. In the fifth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Ni–O bond distances ranging from 2.00–2.11 Å. In the sixth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Ni–O bond distances ranging from 2.00–2.11 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.75 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.92 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–3.00 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.91 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+2.67+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+2.67+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+2.67+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.67+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.67+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.67+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.67+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.67+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.67+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ni+2.67+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ni+2.67+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ni+2.67+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ni+2.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ni+2.67+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ni+2.67+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Te4+ atoms.