Nd2FeSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. Nd(1) is bonded to three equivalent Fe(1), three equivalent Si(1), three equivalent Si(2), and three equivalent Si(3) atoms to form a mixture of face and edge-sharing NdFe3Si9 cuboctahedra. Fe(1) is bonded in a 9-coordinate geometry to six equivalent Nd(1) and three equivalent Si(2) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to six equivalent Nd(1) and three equivalent Si(3) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to six equivalent Nd(1) and three equivalent Fe(1) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to six equivalent Nd(1) and three equivalent Si(1) atoms.
Nd2FeSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. Nd(1) is bonded to three equivalent Fe(1), three equivalent Si(1), three equivalent Si(2), and three equivalent Si(3) atoms to form a mixture of face and edge-sharing NdFe3Si9 cuboctahedra. All Nd(1)-Fe(1) bond lengths are 3.13 Å. All Nd(1)-Si(1) bond lengths are 3.20 Å. All Nd(1)-Si(2) bond lengths are 3.13 Å. All Nd(1)-Si(3) bond lengths are 3.20 Å. Fe(1) is bonded in a 9-coordinate geometry to six equivalent Nd(1) and three equivalent Si(2) atoms. All Fe(1)-Si(2) bond lengths are 2.33 Å. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to six equivalent Nd(1) and three equivalent Si(3) atoms. All Si(1)-Si(3) bond lengths are 2.33 Å. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to six equivalent Nd(1) and three equivalent Fe(1) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to six equivalent Nd(1) and three equivalent Si(1) atoms.