Materials Data on ZnNiTe3O8 by Materials Project

Abstract

NiZnTe3O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 2.02–2.23 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Zn–O bond distances ranging from 2.04–2.34 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.72 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.67 Å. In the third Te4+ site, Te4+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.12 Å) Te–O bond lengths. In the fourth Te4+ site, Te4+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.12 Å) Te–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ni2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ni2+, one Zn2+, and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ni2+, one Zn2+, and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Te4+ atoms.