Ni2Si crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 11-coordinate geometry to six equivalent Ni(2) and five equivalent Si(1) atoms. In the second Ni site, Ni(2) is bonded in a 14-coordinate geometry to two equivalent Ni(2), six equivalent Ni(1), and six equivalent Si(1) atoms. Si(1) is bonded in a 11-coordinate geometry to five equivalent Ni(1) and six equivalent Ni(2) atoms.
Ni2Si crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 11-coordinate geometry to six equivalent Ni(2) and five equivalent Si(1) atoms. All Ni(1)-Ni(2) bond lengths are 2.55 Å. There are three shorter (2.24 Å) and two longer (2.46 Å) Ni(1)-Si(1) bond lengths. In the second Ni site, Ni(2) is bonded in a 14-coordinate geometry to two equivalent Ni(2), six equivalent Ni(1), and six equivalent Si(1) atoms. Both Ni(2)-Ni(2) bond lengths are 2.46 Å. All Ni(2)-Si(1) bond lengths are 2.55 Å. Si(1) is bonded in a 11-coordinate geometry to five equivalent Ni(1) and six equivalent Ni(2) atoms.