Materials Data on MnTlOF4 by Materials Project

Abstract

MnTlOF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 40°. Both Mn–O bond lengths are 1.81 Å. There is two shorter (1.85 Å) and two longer (1.89 Å) Mn–F bond length. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are four shorter (1.87 Å) and two longer (2.21 Å) Mn–F bond lengths. Tl3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Tl–F bond distances ranging from 2.78–2.96 Å. O2- is bonded in a single-bond geometry to one Mn3+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mn3+ and two equivalent Tl3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Mn3+ and two equivalent Tl3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Mn3+ and two equivalent Tl3+ atoms.