NiTi is alpha iridium vanadium-like structured and crystallizes in the trigonal P31m space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to two equivalent Ni(1), three equivalent Ni(3), and three equivalent Ni(4) atoms. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to two equivalent Ni(2), three equivalent Ni(3), and three equivalent Ni(4) atoms. In the third Ti site, Ti(3) is bonded in a 8-coordinate geometry to one Ni(2), two equivalent Ni(1), two equivalent Ni(3), and three equivalent Ni(4) atoms. In the fourth Ti site, Ti(4) is bonded in a distorted body-centered cubic geometry to one Ni(2), two equivalent Ni(1), two equivalent Ni(4), and three equivalent Ni(3) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1), three equivalent Ti(3), and three equivalent Ti(4) atoms. In the second Ni site, Ni(2) is bonded in a 11-coordinate geometry to two equivalent Ti(2), three equivalent Ti(3), three equivalent Ti(4), and three equivalent Ni(3) atoms. In the third Ni site, Ni(3) is bonded in a 8-coordinate geometry to one Ti(2), two equivalent Ti(1), two equivalent Ti(3), three equivalent Ti(4), and one Ni(2) atom. In the fourth Ni site, Ni(4) is bonded in a distorted body-centered cubic geometry to one Ti(2), two equivalent Ti(1), two equivalent Ti(4), and three equivalent Ti(3) atoms.
NiTi is alpha iridium vanadium-like structured and crystallizes in the trigonal P31m space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to two equivalent Ni(1), three equivalent Ni(3), and three equivalent Ni(4) atoms. There is one shorter (2.48 Å) and one longer (2.91 Å) Ti(1)-Ni(1) bond length. All Ti(1)-Ni(3) bond lengths are 2.55 Å. All Ti(1)-Ni(4) bond lengths are 2.52 Å. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to two equivalent Ni(2), three equivalent Ni(3), and three equivalent Ni(4) atoms. There is one shorter (2.42 Å) and one longer (2.98 Å) Ti(2)-Ni(2) bond length. All Ti(2)-Ni(3) bond lengths are 2.47 Å. All Ti(2)-Ni(4) bond lengths are 2.66 Å. In the third Ti site, Ti(3) is bonded in a 8-coordinate geometry to one Ni(2), two equivalent Ni(1), two equivalent Ni(3), and three equivalent Ni(4) atoms. The Ti(3)-Ni(2) bond length is 2.65 Å. Both Ti(3)-Ni(1) bond lengths are 2.52 Å. There is one shorter (2.61 Å) and one longer (2.79 Å) Ti(3)-Ni(3) bond length. There is one shorter (2.61 Å) and two longer (2.70 Å) Ti(3)-Ni(4) bond lengths. In the fourth Ti site, Ti(4) is bonded in a distorted body-centered cubic geometry to one Ni(2), two equivalent Ni(1), two equivalent Ni(4), and three equivalent Ni(3) atoms. The Ti(4)-Ni(2) bond length is 2.52 Å. Both Ti(4)-Ni(1) bond lengths are 2.66 Å. There is one shorter (2.66 Å) and one longer (2.74 Å) Ti(4)-Ni(4) bond length. There are two shorter (2.66 Å) and one longer (2.73 Å) Ti(4)-Ni(3) bond length. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1), three equivalent Ti(3), and three equivalent Ti(4) atoms. In the second Ni site, Ni(2) is bonded in a 11-coordinate geometry to two equivalent Ti(2), three equivalent Ti(3), three equivalent Ti(4), 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(2), two equivalent Ti(1), two equivalent Ti(3), three equivalent Ti(4), and one Ni(2) atom. In the fourth Ni site, Ni(4) is bonded in a distorted body-centered cubic geometry to one Ti(2), two equivalent Ti(1), two equivalent Ti(4), and three equivalent Ti(3) atoms.