Materials Data on Mn4O7F by Materials Project

Abstract

Mn4O7F is zeta iron carbide-derived structured and crystallizes in the monoclinic Cc 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 MnO5F octahedra that share corners with eight MnO5F octahedra and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. The Mn–F bond length is 2.15 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. In the third 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mn–O bond distances ranging from 1.89–1.95 Å. The Mn–F bond length is 2.03 Å. In the fourth Mn+3.75+ site, Mn+3.75+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mn–O bond distances ranging from 1.89–2.00 Å. The Mn–F bond length is 2.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted 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 3-coordinate 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 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.