NdCo3FeB crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 18-coordinate geometry to six equivalent Fe(1), four equivalent Co(1), and eight equivalent Co(2) atoms. In the second Nd site, Nd(2) is bonded in a 18-coordinate geometry to four equivalent Co(1), eight equivalent Co(2), and six equivalent B(1) atoms. Fe(1) is bonded in a 9-coordinate geometry to three equivalent Nd(1), two equivalent Co(1), and four equivalent Co(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 2-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), two equivalent Fe(1), and two equivalent B(1) atoms. In the second Co site, Co(2) is bonded in a 2-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), two equivalent Fe(1), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Nd(2), two equivalent Co(1), and four equivalent Co(2) atoms.
NdCo3FeB crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 18-coordinate geometry to six equivalent Fe(1), four equivalent Co(1), and eight equivalent Co(2) atoms. There are four shorter (2.95 Å) and two longer (2.96 Å) Nd(1)-Fe(1) bond lengths. All Nd(1)-Co(1) bond lengths are 3.22 Å. All Nd(1)-Co(2) bond lengths are 3.23 Å. In the second Nd site, Nd(2) is bonded in a 18-coordinate geometry to four equivalent Co(1), eight equivalent Co(2), and six equivalent B(1) atoms. All Nd(2)-Co(1) bond lengths are 2.94 Å. All Nd(2)-Co(2) bond lengths are 2.94 Å. There are four shorter (2.95 Å) and two longer (2.96 Å) Nd(2)-B(1) bond lengths. Fe(1) is bonded in a 9-coordinate geometry to three equivalent Nd(1), two equivalent Co(1), and four equivalent Co(2) atoms. Both Fe(1)-Co(1) bond lengths are 2.46 Å. All Fe(1)-Co(2) bond lengths are 2.46 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 2-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), two equivalent Fe(1), and two equivalent B(1) atoms. Both Co(1)-B(1) bond lengths are 2.07 Å. In the second Co site, Co(2) is bonded in a 2-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), two equivalent Fe(1), and two equivalent B(1) atoms. Both Co(2)-B(1) bond lengths are 2.07 Å. B(1) is bonded in a 6-coordinate geometry to three equivalent Nd(2), two equivalent Co(1), and four equivalent Co(2) atoms.