Materials Data on Zn3TeO6 by Materials Project
Zn3TeO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Zn–O bond distances ranging from 2.07–2.27 Å. In the second Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.28 Å. In the third Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.61 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with four TeO6 octahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Zn–O bond distances ranging from 1.92–2.01 Å. In the fifth Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.10 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent ZnO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.97 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one ZnO6 octahedra and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.94–1.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Zn2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded to three Zn2+ and one Te6+ atom to form a mixture of distorted edge and corner-sharing OZn3Te tetrahedra. In the fifth O2- site, O2- is bonded to three Zn2+ and one Te6+ atom to form a mixture of distorted edge and corner-sharing OZn3Te tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one Te6+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Te6+ atom.