NiTi is alpha iridium vanadium-like structured and crystallizes in the tetragonal I4/mmm space group. There are eleven inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to one Ti(4) and eight equivalent Ni(1) atoms. In the second Ti site, Ti(2) is bonded in a distorted body-centered cubic geometry to eight equivalent Ni(1) atoms. In the third Ti site, Ti(3) is bonded in a distorted body-centered cubic geometry to eight equivalent Ni(1) atoms. In the fourth Ti site, Ti(3) is bonded in a distorted body-centered cubic geometry to eight equivalent Ni(1) atoms. In the fifth Ti site, Ti(4) is bonded in a 10-coordinate geometry to two Ti(1,1) and eight equivalent Ni(1) atoms. In the sixth Ti site, Ti(5) is bonded in a body-centered cubic geometry to eight equivalent Ni(1) atoms. In the seventh Ti site, Ti(1) is bonded in a 8-coordinate geometry to one Ti(4) and eight equivalent Ni(1) atoms. In the eighth Ti site, Ti(2) is bonded in a distorted body-centered cubic geometry to eight equivalent Ni(1) atoms. In the ninth Ti site, Ti(3) is bonded in a distorted body-centered cubic geometry to eight equivalent Ni(1) atoms. In the tenth Ti site, Ti(4) is bonded in a 10-coordinate geometry to two Ti(1,1) and eight equivalent Ni(1) atoms. In the eleventh Ti site, Ti(5) is bonded in a body-centered cubic geometry to eight equivalent Ni(1) atoms. Ni(1) is bonded in a 8-coordinate geometry to one Ti(4); one Ti(5); two equivalent Ti(1); two equivalent Ti(2); and two Ti(3,3) atoms.
NiTi is alpha iridium vanadium-like structured and crystallizes in the tetragonal I4/mmm space group. There are eleven inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to one Ti(4) and eight equivalent Ni(1) atoms. The Ti(1)-Ti(4) bond length is 2.63 Å. There are four shorter (2.53 Å) and four longer (2.65 Å) Ti(1)-Ni(1) bond lengths. In the second Ti site, Ti(2) is bonded in a distorted body-centered cubic geometry to eight equivalent Ni(1) atoms. All Ti(2)-Ni(1) bond lengths are 2.58 Å. In the third Ti site, Ti(3) is bonded in a distorted body-centered cubic geometry to eight equivalent Ni(1) atoms. All Ti(3)-Ni(1) bond lengths are 2.63 Å. In the fourth Ti site, Ti(3) is bonded in a distorted body-centered cubic geometry to eight equivalent Ni(1) atoms. All Ti(3)-Ni(1) bond lengths are 2.63 Å. In the fifth Ti site, Ti(4) is bonded in a 10-coordinate geometry to two Ti(1,1) and eight equivalent Ni(1) atoms. The Ti(4)-Ti(1) bond length is 2.63 Å. All Ti(4)-Ni(1) bond lengths are 2.81 Å. In the sixth Ti site, Ti(5) is bonded in a body-centered cubic geometry to eight equivalent Ni(1) atoms. All Ti(5)-Ni(1) bond lengths are 2.44 Å. In the seventh Ti site, Ti(1) is bonded in a 8-coordinate geometry to one Ti(4) and eight equivalent Ni(1) atoms. The Ti(1)-Ti(4) bond length is 2.63 Å. There are four shorter (2.53 Å) and four longer (2.65 Å) Ti(1)-Ni(1) bond lengths. In the eighth Ti site, Ti(2) is bonded in a distorted body-centered cubic geometry to eight equivalent Ni(1) atoms. All Ti(2)-Ni(1) bond lengths are 2.58 Å. In the ninth Ti site, Ti(3) is bonded in a distorted body-centered cubic geometry to eight equivalent Ni(1) atoms. All Ti(3)-Ni(1) bond lengths are 2.63 Å. In the tenth Ti site, Ti(4) is bonded in a 10-coordinate geometry to two Ti(1,1) and eight equivalent Ni(1) atoms. The Ti(4)-Ti(1) bond length is 2.63 Å. All Ti(4)-Ni(1) bond lengths are 2.81 Å. In the eleventh Ti site, Ti(5) is bonded in a body-centered cubic geometry to eight equivalent Ni(1) atoms. All Ti(5)-Ni(1) bond lengths are 2.44 Å. Ni(1) is bonded in a 8-coordinate geometry to one Ti(4); one Ti(5); two equivalent Ti(1); two equivalent Ti(2); and two Ti(3,3) atoms.