Materials Data on MnFe4Si3 by Materials Project
MnFe4Si3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mn2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.37–2.59 Å. There are four inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a 8-coordinate geometry to two equivalent Fe+2.50+ and six Si4- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Fe–Fe bond lengths. There are a spread of Fe–Si bond distances ranging from 2.36–2.39 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.32–2.57 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.32–2.58 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.31–2.58 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Mn2+ and seven Fe+2.50+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Mn2+ and seven Fe+2.50+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Mn2+ and seven Fe+2.50+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Fe+2.50+ atoms.