Materials Data on Mn5Fe5Si6 by Materials Project

Abstract

Mn5Fe5Si6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five Si4- atoms to form distorted MnSi5 trigonal bipyramids that share corners with two equivalent MnSi5 trigonal bipyramids, corners with six equivalent FeSi5 trigonal bipyramids, and edges with six FeSi5 trigonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.40–2.57 Å. In the second Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to two equivalent Mn2+ and six Si4- atoms. Both Mn–Mn bond lengths are 2.32 Å. There are a spread of Mn–Si bond distances ranging from 2.37–2.40 Å. There are three inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to five Si4- atoms to form distorted FeSi5 trigonal bipyramids that share corners with eight FeSi5 trigonal bipyramids, edges with two equivalent MnSi5 trigonal bipyramids, and edges with four equivalent FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.31–2.54 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to five Si4- atoms to form distorted FeSi5 trigonal bipyramids that share corners with eight FeSi5 trigonal bipyramids, edges with two equivalent MnSi5 trigonal bipyramids, and edges with four equivalent FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.33–2.52 Å. In the third Fe+2.80+ site, Fe+2.80+ is bonded to five Si4- atoms to form distorted FeSi5 trigonal bipyramids that share corners with three equivalent MnSi5 trigonal bipyramids, corners with five equivalent FeSi5 trigonal bipyramids, and edges with six FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.31–2.52 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Mn2+ and five Fe+2.80+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Mn2+ and three Fe+2.80+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to five Mn2+ and four Fe+2.80+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to five Mn2+ and four Fe+2.80+ atoms.