Materials Data on Ba6Mn2Zn(ClF2)6 by Materials Project

Abstract

Ba6Mn2Zn(ClF2)6 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to four equivalent Cl1- and six F1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.24–3.48 Å. There are a spread of Ba–F bond distances ranging from 2.68–2.84 Å. Mn2+ is bonded in a distorted pentagonal pyramidal geometry to six F1- atoms. There are three shorter (2.17 Å) and three longer (2.18 Å) Mn–F bond lengths. Zn2+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Zn–Cl bond lengths are 2.50 Å. Cl1- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Zn2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Ba2+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing FBa3Mn tetrahedra. In the second F1- site, F1- is bonded to three equivalent Ba2+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing FBa3Mn tetrahedra.