Materials Data on Ba3Zn6Si4TeO20 by Materials Project

Abstract

Ba3Zn6Si4TeO20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.83 Å) and four longer (2.84 Å) Ba–O bond lengths. There are two 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 SiO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with two equivalent TeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one TeO6 octahedra, corners with two equivalent ZnO6 octahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–70°. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent ZnO4 tetrahedra and edges with four equivalent ZnO6 octahedra. There is two shorter (1.91 Å) and four longer (1.98 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+, two equivalent Zn2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Zn2+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one Si4+ atom.