Materials Data on K4Mn3F12 by Materials Project

Abstract

K4Mn3F12 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with six MnF6 octahedra. There are a spread of K–F bond distances ranging from 2.86–3.19 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.11 Å) and two longer (2.13 Å) Mn–F bond lengths. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with three equivalent MnF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–F bond distances ranging from 1.87–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to four equivalent K1+ and two Mn+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Mn+2.67+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two Mn+2.67+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Mn+2.67+ atom.