Materials Data on Ta2MnO6 by Materials Project

Abstract

MnTa2O6 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with six TaO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with six equivalent MnO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ta–O bond distances ranging from 1.96–2.08 Å. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with eight TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Mn–O bond distances ranging from 2.09–2.36 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ta5+ and one Mn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ta5+ and one Mn2+ atom.