Materials Data on Cs2KMn3F12 by Materials Project

Abstract

Cs2KMn3F12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.02–3.72 Å. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.17 Å. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Mn–F bond distances ranging from 1.87–2.20 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Mn–F bond distances ranging from 1.87–2.17 Å. In the third Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Mn–F bond distances ranging from 1.85–2.17 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one K1+, and one Mn3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one K1+, and two Mn3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one K1+, and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one K1+, and one Mn3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two Mn3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one K1+, and two Mn3+ atoms.