Materials Data on NaZr2MnF11 by Materials Project

Abstract

NaZr2MnF11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent ZrF7 pentagonal bipyramids, edges with two equivalent MnF6 octahedra, and edges with four equivalent ZrF7 pentagonal bipyramids. There are a spread of Na–F bond distances ranging from 2.25–2.80 Å. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share a cornercorner with one NaF8 hexagonal bipyramid, corners with three equivalent MnF6 octahedra, a cornercorner with one ZrF7 pentagonal bipyramid, edges with two equivalent NaF8 hexagonal bipyramids, and an edgeedge with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–33°. There are a spread of Zr–F bond distances ranging from 1.99–2.18 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent ZrF7 pentagonal bipyramids and edges with two equivalent NaF8 hexagonal bipyramids. There are two shorter (2.14 Å) and four longer (2.15 Å) Mn–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Mn2+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to one Na1+ and one Zr4+ atom.