NiTi is beta-prime cadmium gold structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to two equivalent Ni(3) and six equivalent Ni(1) atoms. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to two equivalent Ni(1), two equivalent Ni(2), and three equivalent Ni(3) atoms. In the third Ti site, Ti(3) is bonded in a 7-coordinate geometry to two equivalent Ni(3) and six equivalent Ni(2) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to two equivalent Ti(2), six equivalent Ti(1), one Ni(3), and three equivalent Ni(1) atoms. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to two equivalent Ti(2), six equivalent Ti(3), one Ni(3), and three equivalent Ni(2) atoms. In the third Ni site, Ni(3) is bonded in a 7-coordinate geometry to two equivalent Ti(1), two equivalent Ti(3), three equivalent Ti(2), one Ni(1), and one Ni(2) atom.
NiTi is beta-prime cadmium gold structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to two equivalent Ni(3) and six equivalent Ni(1) atoms. There is one shorter (2.55 Å) and one longer (2.58 Å) Ti(1)-Ni(3) bond length. There are a spread of Ti(1)-Ni(1) bond distances ranging from 2.52-3.05 Å. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to two equivalent Ni(1), two equivalent Ni(2), and three equivalent Ni(3) atoms. There is one shorter (2.56 Å) and one longer (2.60 Å) Ti(2)-Ni(1) bond length. There is one shorter (2.56 Å) and one longer (2.61 Å) Ti(2)-Ni(2) bond length. There are a spread of Ti(2)-Ni(3) bond distances ranging from 2.56-2.67 Å. In the third Ti site, Ti(3) is bonded in a 7-coordinate geometry to two equivalent Ni(3) and six equivalent Ni(2) atoms. There is one shorter (2.57 Å) and one longer (2.63 Å) Ti(3)-Ni(3) bond length. There are a spread of Ti(3)-Ni(2) bond distances ranging from 2.51-3.06 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to two equivalent Ti(2), six equivalent Ti(1), one Ni(3), and three equivalent Ni(1) atoms. The Ni(1)-Ni(3) bond length is 2.68 Å. There is one shorter (2.71 Å) and two longer (2.74 Å) Ni(1)-Ni(1) bond lengths. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to two equivalent Ti(2), six equivalent Ti(3), one Ni(3), and three equivalent Ni(2) atoms. The Ni(2)-Ni(3) bond length is 2.74 Å. There is one shorter (2.62 Å) and two longer (2.74 Å) Ni(2)-Ni(2) bond lengths. In the third Ni site, Ni(3) is bonded in a 7-coordinate geometry to two equivalent Ti(1), two equivalent Ti(3), three equivalent Ti(2), one Ni(1), and one Ni(2) atom.