NiTi is alpha iridium vanadium-like structured and crystallizes in the trigonal P-3 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a body-centered cubic geometry to two equivalent Ni(1) and six equivalent Ni(3) atoms. In the second Ti site, Ti(2) is bonded in a 11-coordinate geometry to three equivalent Ti(3), two equivalent Ni(2), and six equivalent Ni(3) atoms. In the third Ti site, Ti(3) is bonded in a 8-coordinate geometry to one Ti(2), one Ni(1), two equivalent Ni(2), and five equivalent Ni(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a body-centered cubic geometry to two equivalent Ti(1) and six equivalent Ti(3) atoms. In the second Ni site, Ni(2) is bonded in a 11-coordinate geometry to two equivalent Ti(2), six equivalent Ti(3), and three equivalent Ni(3) atoms. In the third Ni site, Ni(3) is bonded in a 8-coordinate geometry to one Ti(1), two equivalent Ti(2), five equivalent Ti(3), and one Ni(2) atom.
NiTi is alpha iridium vanadium-like structured and crystallizes in the trigonal P-3 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a body-centered cubic geometry to two equivalent Ni(1) and six equivalent Ni(3) atoms. Both Ti(1)-Ni(1) bond lengths are 2.66 Å. All Ti(1)-Ni(3) bond lengths are 2.46 Å. In the second Ti site, Ti(2) is bonded in a 11-coordinate geometry to three equivalent Ti(3), two equivalent Ni(2), and six equivalent Ni(3) atoms. All Ti(2)-Ti(3) bond lengths are 2.79 Å. There is one shorter (2.40 Å) and one longer (2.91 Å) Ti(2)-Ni(2) bond length. There are three shorter (2.49 Å) and three longer (2.64 Å) Ti(2)-Ni(3) bond lengths. In the third Ti site, Ti(3) is bonded in a 8-coordinate geometry to one Ti(2), one Ni(1), two equivalent Ni(2), and five equivalent Ni(3) atoms. The Ti(3)-Ni(1) bond length is 2.58 Å. There is one shorter (2.48 Å) and one longer (2.66 Å) Ti(3)-Ni(2) bond length. There are a spread of Ti(3)-Ni(3) bond distances ranging from 2.58-2.73 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a body-centered cubic geometry to two equivalent Ti(1) and six equivalent Ti(3) atoms. In the second Ni site, Ni(2) is bonded in a 11-coordinate geometry to two equivalent Ti(2), six equivalent Ti(3), and three equivalent Ni(3) atoms. All Ni(2)-Ni(3) bond lengths are 2.68 Å. In the third Ni site, Ni(3) is bonded in a 8-coordinate geometry to one Ti(1), two equivalent Ti(2), five equivalent Ti(3), and one Ni(2) atom.