Materials Data on Mn3O5F by Materials Project

Abstract

Mn3O5F is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ 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 45–54°. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. The Mn–F bond length is 2.07 Å. In the second Mn+3.67+ site, Mn+3.67+ 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 47–54°. There are a spread of Mn–O bond distances ranging from 1.87–1.95 Å. The Mn–F bond length is 2.07 Å. In the third Mn+3.67+ site, Mn+3.67+ 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 45–54°. There are a spread of Mn–O bond distances ranging from 1.89–1.97 Å. The Mn–F bond length is 2.03 Å. In the fourth Mn+3.67+ site, Mn+3.67+ 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 47–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Mn–O bond distances ranging from 1.89–1.95 Å. There are one shorter (2.06 Å) and one longer (2.07 Å) Mn–F bond lengths. In the sixth Mn+3.67+ site, Mn+3.67+ 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 48–55°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. The Mn–F bond length is 2.07 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms.