Materials Data on NdFeSi by Materials Project

Abstract

NdFeSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd2+ is bonded in a 1-coordinate geometry to five equivalent Fe2+ and six equivalent Si4- atoms. There are a spread of Nd–Fe bond distances ranging from 2.77–3.08 Å. There are a spread of Nd–Si bond distances ranging from 3.19–3.25 Å. Fe2+ is bonded in a 5-coordinate geometry to five equivalent Nd2+ and four equivalent Si4- atoms. There are two shorter (2.42 Å) and two longer (2.43 Å) Fe–Si bond lengths. Si4- is bonded to six equivalent Nd2+, four equivalent Fe2+, and two equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing SiNd6Fe4Si2 cuboctahedra. Both Si–Si bond lengths are 2.58 Å.