Materials Data on Mn5Fe5Si6 by Materials Project

Abstract

Mn5Fe5Si6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three 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 three equivalent FeSi5 trigonal bipyramids, corners with five equivalent MnSi5 trigonal bipyramids, and edges with six MnSi5 trigonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.40–2.61 Å. In the second Mn2+ site, Mn2+ is bonded to five Si4- atoms to form distorted MnSi5 trigonal bipyramids that share corners with eight MnSi5 trigonal bipyramids, edges with two equivalent FeSi5 trigonal bipyramids, and edges with four equivalent MnSi5 trigonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.37–2.60 Å. In the third Mn2+ site, Mn2+ is bonded to five Si4- atoms to form distorted MnSi5 trigonal bipyramids that share corners with eight MnSi5 trigonal bipyramids, edges with two equivalent FeSi5 trigonal bipyramids, and edges with four equivalent MnSi5 trigonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.39–2.61 Å. There are two inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.37–2.40 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 two equivalent FeSi5 trigonal bipyramids, corners with six equivalent MnSi5 trigonal bipyramids, and edges with six MnSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.32–2.57 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four Mn2+ and five Fe+2.80+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four Mn2+ and five Fe+2.80+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to three Mn2+ and six Fe+2.80+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to five Mn2+ and four equivalent Fe+2.80+ atoms.