Materials Data on Mn3(OF2)2 by Materials Project

Abstract

Mn3(OF2)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. Both Mn–O bond lengths are 1.95 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.23 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. Both Mn–O bond lengths are 1.96 Å. There are two shorter (1.99 Å) and two longer (2.15 Å) Mn–F bond lengths. In the third Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There is one shorter (1.96 Å) and one longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.04–2.15 Å. In the fourth Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. Both Mn–O bond lengths are 2.19 Å. There are two shorter (2.11 Å) and two longer (2.21 Å) Mn–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.67+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms.