NdFeSi crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded in a 11-coordinate geometry to five equivalent Fe(1) and six equivalent Si(1) atoms. Fe(1) is bonded in a 9-coordinate geometry to five equivalent Nd(1) and four equivalent Si(1) atoms. Si(1) is bonded to six equivalent Nd(1), four equivalent Fe(1), and two equivalent Si(1) atoms to form a mixture of distorted edge, corner, and face-sharing SiNd6Fe4Si2 cuboctahedra.
NdFeSi crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded in a 11-coordinate geometry to five equivalent Fe(1) and six equivalent Si(1) atoms. There are a spread of Nd(1)-Fe(1) bond distances ranging from 2.86-3.18 Å. There are a spread of Nd(1)-Si(1) bond distances ranging from 3.18-3.29 Å. Fe(1) is bonded in a 9-coordinate geometry to five equivalent Nd(1) and four equivalent Si(1) atoms. There are two shorter (2.40 Å) and two longer (2.41 Å) Fe(1)-Si(1) bond lengths. Si(1) is bonded to six equivalent Nd(1), four equivalent Fe(1), and two equivalent Si(1) atoms to form a mixture of distorted edge, corner, and face-sharing SiNd6Fe4Si2 cuboctahedra. Both Si(1)-Si(1) bond lengths are 2.64 Å.