Ni3Ti is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six Ni(1,1,1) and six Ni(2,2) atoms to form TiNi12 cuboctahedra that share corners with twelve equivalent Ti(1)Ni12 cuboctahedra; edges with twelve Ni(1,1,1)Ti4Ni8 cuboctahedra; edges with twelve Ni(2,2,2)Ti4Ni8 cuboctahedra; faces with six equivalent Ti(2)Ni12 cuboctahedra; faces with six Ni(1,1,1)Ti4Ni8 cuboctahedra; and faces with six Ni(2,2)Ti4Ni8 cuboctahedra. In the second Ti site, Ti(2) is bonded to six Ni(1,1,1) and six Ni(2,2,2) atoms to form TiNi12 cuboctahedra that share corners with six equivalent Ti(2)Ni12 cuboctahedra; corners with twelve Ni(1,1,1)Ti4Ni8 cuboctahedra; edges with six Ni(1,1,1)Ti4Ni8 cuboctahedra; edges with twelve Ni(2,2,2)Ti4Ni8 cuboctahedra; faces with two equivalent Ti(2)Ni12 cuboctahedra; faces with six equivalent Ti(1)Ni12 cuboctahedra; faces with six Ni(1,1,1)Ti4Ni8 cuboctahedra; and faces with six Ni(2,2,2)Ti4Ni8 cuboctahedra. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Ti(1); two equivalent Ti(2); four Ni(1,1); and four Ni(2,2,2) atoms to form NiTi4Ni8 cuboctahedra that share corners with four equivalent Ti(2)Ni12 cuboctahedra; corners with fourteen Ni(1,1,1)Ti4Ni8 cuboctahedra; edges with two equivalent Ti(2)Ni12 cuboctahedra; edges with four equivalent Ti(1)Ni12 cuboctahedra; edges with four Ni(1,1)Ti4Ni8 cuboctahedra; edges with eight Ni(2,2,2)Ti4Ni8 cuboctahedra; faces with two equivalent Ti(1)Ni12 cuboctahedra; faces with two equivalent Ti(2)Ni12 cuboctahedra; faces with six Ni(1,1,1)Ti4Ni8 cuboctahedra; and faces with ten Ni(2,2,2)Ti4Ni8 cuboctahedra. In the second Ni site, Ni(1) is bonded to two equivalent Ti(1); two equivalent Ti(2); four Ni(1,1); and four Ni(2,2) atoms to form NiTi4Ni8 cuboctahedra that share corners with four equivalent Ti(2)Ni12 cuboctahedra; corners with fourteen Ni(1,1,1)Ti4Ni8 cuboctahedra; edges with two equivalent Ti(2)Ni12 cuboctahedra; edges with four equivalent Ti(1)Ni12 cuboctahedra; edges with four Ni(1,1)Ti4Ni8 cuboctahedra; edges with eight Ni(2,2)Ti4Ni8 cuboctahedra; faces with two equivalent Ti(1)Ni12 cuboctahedra; faces with two equivalent Ti(2)Ni12 cuboctahedra; faces with six Ni(1,1,1)Ti4Ni8 cuboctahedra; and faces with ten Ni(2,2,2)Ti4Ni8 cuboctahedra. In the third Ni site, Ni(2) is bonded to two equivalent Ti(1); two equivalent Ti(2); four Ni(1,1); and four Ni(2,2) atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve Ni(2,2)Ti4Ni8 cuboctahedra; edges with four equivalent Ti(1)Ni12 cuboctahedra; edges with four equivalent Ti(2)Ni12 cuboctahedra; edges with eight Ni(1,1)Ti4Ni8 cuboctahedra; edges with eight Ni(2,2)Ti4Ni8 cuboctahedra; faces with two equivalent Ti(1)Ni12 cuboctahedra; faces with two equivalent Ti(2)Ni12 cuboctahedra; faces with four Ni(2,2)Ti4Ni8 cuboctahedra; and faces with ten Ni(1,1,1)Ti4Ni8 cuboctahedra. In the fourth Ni site, Ni(2) is bonded to two equivalent Ti(1); two equivalent Ti(2); four Ni(1,1); and four equivalent Ni(2) atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve Ni(2,2)Ti4Ni8 cuboctahedra; edges with four equivalent Ti(1)Ni12 cuboctahedra; edges with four equivalent Ti(2)Ni12 cuboctahedra; edges with eight Ni(1,1)Ti4Ni8 cuboctahedra; edges with eight Ni(2,2)Ti4Ni8 cuboctahedra; faces with two equivalent Ti(1)Ni12 cuboctahedra; faces with two equivalent Ti(2)Ni12 cuboctahedra; faces with four equivalent Ni(2)Ti4Ni8 cuboctahedra; and faces with ten Ni(1,1,1)Ti4Ni8 cuboctahedra. In the fifth Ni site, Ni(2) is bonded to two equivalent Ti(1); two equivalent Ti(2); four Ni(1,1); and four equivalent Ni(2) atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve Ni(2,2)Ti4Ni8 cuboctahedra; edges with four equivalent Ti(1)Ni12 cuboctahedra; edges with four equivalent Ti(2)Ni12 cuboctahedra; edges with eight Ni(1,1)Ti4Ni8 cuboctahedra; edges with eight Ni(2,2)Ti4Ni8 cuboctahedra; faces with two equivalent Ti(1)Ni12 cuboctahedra; faces with two equivalent Ti(2)Ni12 cuboctahedra; faces with four equivalent Ni(2)Ti4Ni8 cuboctahedra; and faces with ten Ni(1,1,1)Ti4Ni8 cuboctahedra. In the sixth Ni site, Ni(1) is bonded to two equivalent Ti(1); two equivalent Ti(2); four Ni(1,1); and four Ni(2,2) atoms to form NiTi4Ni8 cuboctahedra that share corners with four equivalent Ti(2)Ni12 cuboctahedra; corners with fourteen Ni(1,1,1)Ti4Ni8 cuboctahedra; edges with two equivalent Ti(2)Ni12 cuboctahedra; edges with four equivalent Ti(1)Ni12 cuboctahedra; edges with four Ni(1,1)Ti4Ni8 cuboctahedra; edges with eight Ni(2,2)Ti4Ni8 cuboctahedra; faces with two equivalent Ti(1)Ni12 cuboctahedra; faces with two equivalent Ti(2)Ni12 cuboctahedra; faces with six Ni(1,1,1)Ti4Ni8 cuboctahedra; and faces with ten Ni(2,2,2)Ti4Ni8 cuboctahedra.
Ni3Ti is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six Ni(1,1,1) and six Ni(2,2) atoms to form TiNi12 cuboctahedra that share corners with twelve equivalent Ti(1)Ni12 cuboctahedra; edges with twelve Ni(1,1,1)Ti4Ni8 cuboctahedra; edges with twelve Ni(2,2,2)Ti4Ni8 cuboctahedra; faces with six equivalent Ti(2)Ni12 cuboctahedra; faces with six Ni(1,1,1)Ti4Ni8 cuboctahedra; and faces with six Ni(2,2)Ti4Ni8 cuboctahedra. All Ti(1)-Ni(1,1,1) bond lengths are 2.52 Å. All Ti(1)-Ni(2,2) bond lengths are 2.53 Å. In the second Ti site, Ti(2) is bonded to six Ni(1,1,1) and six Ni(2,2,2) atoms to form TiNi12 cuboctahedra that share corners with six equivalent Ti(2)Ni12 cuboctahedra; corners with twelve Ni(1,1,1)Ti4Ni8 cuboctahedra; edges with six Ni(1,1,1)Ti4Ni8 cuboctahedra; edges with twelve Ni(2,2,2)Ti4Ni8 cuboctahedra; faces with two equivalent Ti(2)Ni12 cuboctahedra; faces with six equivalent Ti(1)Ni12 cuboctahedra; faces with six Ni(1,1,1)Ti4Ni8 cuboctahedra; and faces with six Ni(2,2,2)Ti4Ni8 cuboctahedra. All Ti(2)-Ni(1,1,1) bond lengths are 2.53 Å. All Ti(2)-Ni(2,2,2) bond lengths are 2.55 Å. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Ti(1); two equivalent Ti(2); four Ni(1,1); and four Ni(2,2,2) atoms to form NiTi4Ni8 cuboctahedra that share corners with four equivalent Ti(2)Ni12 cuboctahedra; corners with fourteen Ni(1,1,1)Ti4Ni8 cuboctahedra; edges with two equivalent Ti(2)Ni12 cuboctahedra; edges with four equivalent Ti(1)Ni12 cuboctahedra; edges with four Ni(1,1)Ti4Ni8 cuboctahedra; edges with eight Ni(2,2,2)Ti4Ni8 cuboctahedra; faces with two equivalent Ti(1)Ni12 cuboctahedra; faces with two equivalent Ti(2)Ni12 cuboctahedra; faces with six Ni(1,1,1)Ti4Ni8 cuboctahedra; and faces with ten Ni(2,2,2)Ti4Ni8 cuboctahedra. All Ni(1)-Ni(1,1) bond lengths are 2.53 Å. All Ni(1)-Ni(2,2,2) bond lengths are 2.51 Å. In the second Ni site, Ni(1) is bonded to two equivalent Ti(1); two equivalent Ti(2); four Ni(1,1); and four Ni(2,2) atoms to form NiTi4Ni8 cuboctahedra that share corners with four equivalent Ti(2)Ni12 cuboctahedra; corners with fourteen Ni(1,1,1)Ti4Ni8 cuboctahedra; edges with two equivalent Ti(2)Ni12 cuboctahedra; edges with four equivalent Ti(1)Ni12 cuboctahedra; edges with four Ni(1,1)Ti4Ni8 cuboctahedra; edges with eight Ni(2,2)Ti4Ni8 cuboctahedra; faces with two equivalent Ti(1)Ni12 cuboctahedra; faces with two equivalent Ti(2)Ni12 cuboctahedra; faces with six Ni(1,1,1)Ti4Ni8 cuboctahedra; and faces with ten Ni(2,2,2)Ti4Ni8 cuboctahedra. Both Ni(1)-Ni(1) bond lengths are 2.53 Å. All Ni(1)-Ni(2,2) bond lengths are 2.51 Å. In the third Ni site, Ni(2) is bonded to two equivalent Ti(1); two equivalent Ti(2); four Ni(1,1); and four Ni(2,2) atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve Ni(2,2)Ti4Ni8 cuboctahedra; edges with four equivalent Ti(1)Ni12 cuboctahedra; edges with four equivalent Ti(2)Ni12 cuboctahedra; edges with eight Ni(1,1)Ti4Ni8 cuboctahedra; edges with eight Ni(2,2)Ti4Ni8 cuboctahedra; faces with two equivalent Ti(1)Ni12 cuboctahedra; faces with two equivalent Ti(2)Ni12 cuboctahedra; faces with four Ni(2,2)Ti4Ni8 cuboctahedra; and faces with ten Ni(1,1,1)Ti4Ni8 cuboctahedra. Both Ni(2)-Ni(1) bond lengths are 2.51 Å. There are two shorter (2.44 Å) and two longer (2.61 Å) Ni(2)-Ni(2,2) bond lengths. In the fourth Ni site, Ni(2) is bonded to two equivalent Ti(1); two equivalent Ti(2); four Ni(1,1); and four equivalent Ni(2) atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve Ni(2,2)Ti4Ni8 cuboctahedra; edges with four equivalent Ti(1)Ni12 cuboctahedra; edges with four equivalent Ti(2)Ni12 cuboctahedra; edges with eight Ni(1,1)Ti4Ni8 cuboctahedra; edges with eight Ni(2,2)Ti4Ni8 cuboctahedra; faces with two equivalent Ti(1)Ni12 cuboctahedra; faces with two equivalent Ti(2)Ni12 cuboctahedra; faces with four equivalent Ni(2)Ti4Ni8 cuboctahedra; and faces with ten Ni(1,1,1)Ti4Ni8 cuboctahedra. Both Ni(2)-Ti(1) bond lengths are 2.53 Å. In the fifth Ni site, Ni(2) is bonded to two equivalent Ti(1); two equivalent Ti(2); four Ni(1,1); and four equivalent Ni(2) atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve Ni(2,2)Ti4Ni8 cuboctahedra; edges with four equivalent Ti(1)Ni12 cuboctahedra; edges with four equivalent Ti(2)Ni12 cuboctahedra; edges with eight Ni(1,1)Ti4Ni8 cuboctahedra; edges with eight Ni(2,2)Ti4Ni8 cuboctahedra; faces with two equivalent Ti(1)Ni12 cuboctahedra; faces with two equivalent Ti(2)Ni12 cuboctahedra; faces with four equivalent Ni(2)Ti4Ni8 cuboctahedra; and faces with ten Ni(1,1,1)Ti4Ni8 cuboctahedra. Both Ni(2)-Ni(1) bond lengths are 2.51 Å. There are two shorter (2.44 Å) and two longer (2.61 Å) Ni(2)-Ni(2) bond lengths. In the sixth Ni site, Ni(1) is bonded to two equivalent Ti(1); two equivalent Ti(2); four Ni(1,1); and four Ni(2,2) atoms to form NiTi4Ni8 cuboctahedra that share corners with four equivalent Ti(2)Ni12 cuboctahedra; corners with fourteen Ni(1,1,1)Ti4Ni8 cuboctahedra; edges with two equivalent Ti(2)Ni12 cuboctahedra; edges with four equivalent Ti(1)Ni12 cuboctahedra; edges with four Ni(1,1)Ti4Ni8 cuboctahedra; edges with eight Ni(2,2)Ti4Ni8 cuboctahedra; faces with two equivalent Ti(1)Ni12 cuboctahedra; faces with two equivalent Ti(2)Ni12 cuboctahedra; faces with six Ni(1,1,1)Ti4Ni8 cuboctahedra; and faces with ten Ni(2,2,2)Ti4Ni8 cuboctahedra.