Materials Data on MnZn2SiO6 by Materials Project

Abstract

MnZn2SiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn4+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share a cornercorner with one SiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with two equivalent MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.88–2.00 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent MnO5 square pyramids, corners with two equivalent ZnO4 tetrahedra, and corners with three equivalent SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.04 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.00 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid and corners with seven ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mn4+, one Zn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Zn2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom.