Nd5BSi3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 7-coordinate geometry to two equivalent B(1) and five equivalent Si(1) atoms. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. B(1) is bonded to six equivalent Nd(1) atoms to form face-sharing BNd6 octahedra. Si(1) is bonded in a 9-coordinate geometry to four equivalent Nd(2) and five equivalent Nd(1) atoms.
Nd5BSi3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 7-coordinate geometry to two equivalent B(1) and five equivalent Si(1) atoms. Both Nd(1)-B(1) bond lengths are 2.71 Å. There are a spread of Nd(1)-Si(1) bond distances ranging from 3.12-3.64 Å. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. All Nd(2)-Si(1) bond lengths are 3.19 Å. B(1) is bonded to six equivalent Nd(1) atoms to form face-sharing BNd6 octahedra. Si(1) is bonded in a 9-coordinate geometry to four equivalent Nd(2) and five equivalent Nd(1) atoms.