Materials Data on Na2MnF5 by Materials Project

Abstract

Na2MnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.28–2.59 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (1.89 Å) and two longer (2.17 Å) Mn–F bond lengths. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–F bond distances ranging from 1.88–2.16 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Mn3+ atom. In the third F1- site, F1- is bonded to two Na1+ and two Mn3+ atoms to form distorted corner-sharing FNa2Mn2 trigonal pyramids. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Mn3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Mn3+ atom.