Materials Data on ZnCoTe3O8 by Materials Project

Abstract

CoZnTe3O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form distorted corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Co–O bond distances ranging from 2.03–2.53 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.59 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 1.92–2.77 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 1.92–2.75 Å. In the third Te4+ site, Te4+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (1.91 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 distorted trigonal planar geometry to one Co2+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Co2+, one Zn2+, and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Co2+, one Zn2+, and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Co2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Te4+ atom.