Materials Data on K3Mn2Cl7 by Materials Project

Abstract

K3Mn2Cl7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with four equivalent KCl12 cuboctahedra, faces with four equivalent KCl12 cuboctahedra, and faces with eight equivalent MnCl6 octahedra. There are eight shorter (3.55 Å) and four longer (3.58 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.13–3.61 Å. Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with five equivalent MnCl6 octahedra and faces with four equivalent KCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mn–Cl bond distances ranging from 2.47–2.58 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four K1+ and two equivalent Mn2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClK4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five equivalent K1+ and one Mn2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Mn2+ atoms.