Nb3Ni2Si crystallizes in the cubic Fd-3m space group. Nb(1) is bonded in a 6-coordinate geometry to four equivalent Ni(1) and two equivalent Si(1) atoms. Ni(1) is bonded in a 12-coordinate geometry to six equivalent Nb(1), three equivalent Ni(1), and three equivalent Si(1) atoms. Si(1) is bonded to six equivalent Nb(1) and six equivalent Ni(1) atoms to form face-sharing SiNb6Ni6 cuboctahedra.
Nb3Ni2Si crystallizes in the cubic Fd-3m space group. Nb(1) is bonded in a 6-coordinate geometry to four equivalent Ni(1) and two equivalent Si(1) atoms. There are two shorter (2.69 Å) and two longer (2.74 Å) Nb(1)-Ni(1) bond lengths. Both Nb(1)-Si(1) bond lengths are 2.77 Å. Ni(1) is bonded in a 12-coordinate geometry to six equivalent Nb(1), three equivalent Ni(1), and three equivalent Si(1) atoms. All Ni(1)-Ni(1) bond lengths are 2.61 Å. All Ni(1)-Si(1) bond lengths are 2.42 Å. Si(1) is bonded to six equivalent Nb(1) and six equivalent Ni(1) atoms to form face-sharing SiNb6Ni6 cuboctahedra.