Materials Data on Cs2KMnF6 by Materials Project

Abstract

Cs2KMnF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent MnF6 octahedra. There are four shorter (3.22 Å) and eight longer (3.31 Å) Cs–F bond lengths. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.61 Å) and four longer (2.63 Å) K–F bond lengths. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.91 Å) and two longer (2.14 Å) Mn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Mn3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one K1+, and one Mn3+ atom.