Materials Data on MnZnF5 by Materials Project

Abstract

MnZnF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra and corners with six ZnF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mn–F bond distances ranging from 1.87–2.22 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra and corners with six ZnF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mn–F bond distances ranging from 1.87–2.22 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five F1- atoms to form ZnF5 trigonal bipyramids that share corners with six MnF6 octahedra. The corner-sharing octahedra tilt angles range from 4–67°. There are one shorter (2.00 Å) and four longer (2.02 Å) Zn–F bond lengths. In the second Zn2+ site, Zn2+ is bonded to five F1- atoms to form ZnF5 trigonal bipyramids that share corners with six MnF6 octahedra. The corner-sharing octahedra tilt angles range from 4–66°. There are a spread of Zn–F bond distances ranging from 2.00–2.02 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two Mn3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Mn3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Mn3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mn3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn3+ and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn3+ and one Zn2+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn3+ and one Zn2+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn3+ and one Zn2+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Mn3+ and one Zn2+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Mn3+ and one Zn2+ atom.