Materials Data on Mn4O7F by Materials Project

Abstract

Mn4O7F is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. The Mn–F bond length is 2.14 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. The Mn–F bond length is 2.05 Å. In the third Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the fourth Mn+3.75+ site, Mn+3.75+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO5F octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Mn–O bond distances ranging from 1.88–1.95 Å. The Mn–F bond length is 2.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. F1- is bonded in a 3-coordinate geometry to three Mn+3.75+ atoms.