Materials Data on Mn6Zn3Si(AsO10)2 by Materials Project

Abstract

Mn6Zn3Si(AsO10)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are four inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with two equivalent AsO4 tetrahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.27 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, corners with three equivalent AsO4 tetrahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.39 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.09 Å. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, corners with three equivalent AsO4 tetrahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.17 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 eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Zn–O bond distances ranging from 1.97–2.06 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with five MnO6 octahedra, a cornercorner with one AsO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Zn–O bond distances ranging from 1.91–2.02 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with seven MnO6 octahedra and a cornercorner with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of As–O bond distances ranging from 1.68–1.76 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mn+3.33+, one Zn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Mn+3.33+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mn+3.33+, one Zn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+3.33+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mn+3.33+, one Zn2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.33+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+3.33+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Mn+3.33+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+3.33+ and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+3.33+ and one Zn2+ atom.