ThNiSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. There are three inequivalent Th sites. In the first Th site, Th(1) is bonded to six equivalent Ni(1) and six equivalent Si(1) atoms to form a mixture of face and edge-sharing ThSi6Ni6 cuboctahedra. In the second Th site, Th(1) is bonded to six Ni(1,1) and six equivalent Si(1) atoms to form a mixture of face and edge-sharing ThSi6Ni6 cuboctahedra. In the third Th site, Th(1) is bonded to six Ni(1,1) and six equivalent Si(1) atoms to form a mixture of face and edge-sharing ThSi6Ni6 cuboctahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to six Th(1,1) and three equivalent Si(1) atoms. In the second Ni site, Ni(1) is bonded in a 9-coordinate geometry to six Th(1,1) and three equivalent Si(1) atoms. In the third Ni site, Ni(1) is bonded in a 9-coordinate geometry to six Th(1,1) and three equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to six equivalent Th(1) and three equivalent Ni(1) atoms.
ThNiSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. There are three inequivalent Th sites. In the first Th site, Th(1) is bonded to six equivalent Ni(1) and six equivalent Si(1) atoms to form a mixture of face and edge-sharing ThSi6Ni6 cuboctahedra. There are two shorter (3.03 Å) and four longer (3.15 Å) Th(1)-Ni(1) bond lengths. There are four shorter (3.10 Å) and two longer (3.13 Å) Th(1)-Si(1) bond lengths. In the second Th site, Th(1) is bonded to six Ni(1,1) and six equivalent Si(1) atoms to form a mixture of face and edge-sharing ThSi6Ni6 cuboctahedra. There are two shorter (3.03 Å) and four longer (3.15 Å) Th(1)-Ni(1,1) bond lengths. There are four shorter (3.10 Å) and two longer (3.13 Å) Th(1)-Si(1) bond lengths. In the third Th site, Th(1) is bonded to six Ni(1,1) and six equivalent Si(1) atoms to form a mixture of face and edge-sharing ThSi6Ni6 cuboctahedra. There are two shorter (3.03 Å) and four longer (3.15 Å) Th(1)-Ni(1,1) bond lengths. There are four shorter (3.10 Å) and two longer (3.13 Å) Th(1)-Si(1) bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to six Th(1,1) and three equivalent Si(1) atoms. There are two shorter (2.33 Å) and one longer (2.37 Å) Ni(1)-Si(1) bond length. In the second Ni site, Ni(1) is bonded in a 9-coordinate geometry to six Th(1,1) and three equivalent Si(1) atoms. Both Ni(1)-Th(1) bond lengths are 3.03 Å. There are two shorter (2.33 Å) and one longer (2.37 Å) Ni(1)-Si(1) bond length. In the third Ni site, Ni(1) is bonded in a 9-coordinate geometry to six Th(1,1) and three equivalent Si(1) atoms. There are two shorter (2.33 Å) and one longer (2.37 Å) Ni(1)-Si(1) bond length. Si(1) is bonded in a 9-coordinate geometry to six equivalent Th(1) and three equivalent Ni(1) atoms.