Materials Data on Ta2MnO6 by Materials Project

Abstract

MnTa2O6 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with two TaO6 octahedra, corners with six MnO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Ta–O bond distances ranging from 1.85–2.25 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with eight TaO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ta–O bond distances ranging from 1.97–2.07 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with five MnO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Ta–O bond distances ranging from 1.82–2.32 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with five MnO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Ta–O bond distances ranging from 1.91–2.15 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with eight TaO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ta–O bond distances ranging from 1.98–2.07 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight TaO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mn–O bond distances ranging from 2.17–2.25 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight TaO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are four shorter (2.15 Å) and two longer (2.22 Å) Mn–O bond lengths. In the third Mn2+ site, 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 54–59°. There are a spread of Mn–O bond distances ranging from 2.17–2.37 Å. In the fourth Mn2+ site, 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 50–60°. There are a spread of Mn–O bond distances ranging from 2.10–2.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ta5+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Mn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Mn2+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Mn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom.