NiTi is alpha iridium vanadium-like structured and crystallizes in the triclinic P1 space group. There are nine inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to one Ni(4), one Ni(5), one Ni(6), one Ni(7), one Ni(8), one Ni(9), and two equivalent Ni(1) atoms. In the second Ti site, Ti(2) is bonded in a 11-coordinate geometry to one Ti(4), one Ti(5), one Ti(6), one Ni(4), one Ni(5), one Ni(6), one Ni(7), one Ni(8), one Ni(9), and two equivalent Ni(2) atoms. In the third Ti site, Ti(3) is bonded in a 8-coordinate geometry to one Ni(4), one Ni(5), one Ni(6), one Ni(7), one Ni(8), one Ni(9), and two equivalent Ni(3) atoms. In the fourth Ti site, Ti(4) is bonded in a 8-coordinate geometry to one Ti(2), one Ni(1), one Ni(2), one Ni(3), one Ni(7), one Ni(8), one Ni(9), and two equivalent Ni(4) atoms. In the fifth Ti site, Ti(5) is bonded in a 8-coordinate geometry to one Ti(2), one Ni(1), one Ni(2), one Ni(3), one Ni(7), one Ni(8), one Ni(9), and two equivalent Ni(5) atoms. In the sixth Ti site, Ti(6) is bonded in a 8-coordinate geometry to one Ti(2), one Ni(1), one Ni(2), one Ni(3), one Ni(7), one Ni(8), one Ni(9), and two equivalent Ni(6) atoms. In the seventh Ti site, Ti(7) is bonded in a 8-coordinate geometry to one Ni(1), one Ni(2), one Ni(3), one Ni(4), one Ni(5), one Ni(6), and two equivalent Ni(7) atoms. In the eighth Ti site, Ti(8) is bonded in a 8-coordinate geometry to one Ni(1), one Ni(2), one Ni(3), one Ni(4), one Ni(5), one Ni(6), and two equivalent Ni(8) atoms. In the ninth Ti site, Ti(9) is bonded in a 8-coordinate geometry to one Ni(1), one Ni(2), one Ni(3), one Ni(4), one Ni(5), one Ni(6), and two equivalent Ni(9) atoms. There are nine inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 8-coordinate geometry to one Ti(4), one Ti(5), one Ti(6), one Ti(7), one Ti(8), one Ti(9), and two equivalent Ti(1) atoms. In the second Ni site, Ni(2) is bonded in a 11-coordinate geometry to one Ti(4), one Ti(5), one Ti(6), one Ti(7), one Ti(8), one Ti(9), two equivalent Ti(2), one Ni(4), one Ni(5), and one Ni(6) atom. In the third Ni site, Ni(3) is bonded in a 11-coordinate geometry to one Ti(4), one Ti(5), one Ti(6), one Ti(7), one Ti(8), one Ti(9), two equivalent Ti(3), one Ni(7), one Ni(8), and one Ni(9) atom. In the fourth Ni site, Ni(4) is bonded in a 8-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), one Ti(7), one Ti(8), one Ti(9), two equivalent Ti(4), and one Ni(2) atom. In the fifth Ni site, Ni(5) is bonded in a 8-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), one Ti(7), one Ti(8), one Ti(9), two equivalent Ti(5), and one Ni(2) atom. In the sixth Ni site, Ni(6) is bonded in a 8-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), one Ti(7), one Ti(8), one Ti(9), two equivalent Ti(6), and one Ni(2) atom. In the seventh Ni site, Ni(7) is bonded in a 8-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), one Ti(4), one Ti(5), one Ti(6), two equivalent Ti(7), and one Ni(3) atom. In the eighth Ni site, Ni(8) is bonded in a 8-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), one Ti(4), one Ti(5), one Ti(6), two equivalent Ti(8), and one Ni(3) atom. In the ninth Ni site, Ni(9) is bonded in a 8-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), one Ti(4), one Ti(5), one Ti(6), two equivalent Ti(9), and one Ni(3) atom.
NiTi is alpha iridium vanadium-like structured and crystallizes in the triclinic P1 space group. There are nine inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to one Ni(4), one Ni(5), one Ni(6), one Ni(7), one Ni(8), one Ni(9), and two equivalent Ni(1) atoms. The Ti(1)-Ni(4) bond length is 2.54 Å. The Ti(1)-Ni(5) bond length is 2.53 Å. The Ti(1)-Ni(6) bond length is 2.53 Å. The Ti(1)-Ni(7) bond length is 2.53 Å. The Ti(1)-Ni(8) bond length is 2.52 Å. The Ti(1)-Ni(9) bond length is 2.53 Å. There is one shorter (2.50 Å) and one longer (2.89 Å) Ti(1)-Ni(1) bond length. In the second Ti site, Ti(2) is bonded in a 11-coordinate geometry to one Ti(4), one Ti(5), one Ti(6), one Ni(4), one Ni(5), one Ni(6), one Ni(7), one Ni(8), one Ni(9), and two equivalent Ni(2) atoms. The Ti(2)-Ti(4) bond length is 2.81 Å. The Ti(2)-Ti(5) bond length is 2.80 Å. The Ti(2)-Ti(6) bond length is 2.81 Å. The Ti(2)-Ni(4) bond length is 2.47 Å. The Ti(2)-Ni(5) bond length is 2.47 Å. The Ti(2)-Ni(6) bond length is 2.47 Å. The Ti(2)-Ni(7) bond length is 2.65 Å. The Ti(2)-Ni(8) bond length is 2.65 Å. The Ti(2)-Ni(9) bond length is 2.65 Å. There is one shorter (2.45 Å) and one longer (2.94 Å) Ti(2)-Ni(2) bond length. In the third Ti site, Ti(3) is bonded in a 8-coordinate geometry to one Ni(4), one Ni(5), one Ni(6), one Ni(7), one Ni(8), one Ni(9), and two equivalent Ni(3) atoms. The Ti(3)-Ni(4) bond length is 2.56 Å. The Ti(3)-Ni(5) bond length is 2.56 Å. The Ti(3)-Ni(6) bond length is 2.55 Å. The Ti(3)-Ni(7) bond length is 2.53 Å. The Ti(3)-Ni(8) bond length is 2.53 Å. The Ti(3)-Ni(9) bond length is 2.53 Å. There is one shorter (2.48 Å) and one longer (2.91 Å) Ti(3)-Ni(3) bond length. In the fourth Ti site, Ti(4) is bonded in a 8-coordinate geometry to one Ti(2), one Ni(1), one Ni(2), one Ni(3), one Ni(7), one Ni(8), one Ni(9), and two equivalent Ni(4) atoms. The Ti(4)-Ni(1) bond length is 2.50 Å. The Ti(4)-Ni(2) bond length is 2.69 Å. The Ti(4)-Ni(3) bond length is 2.49 Å. The Ti(4)-Ni(7) bond length is 2.72 Å. The Ti(4)-Ni(8) bond length is 2.57 Å. The Ti(4)-Ni(9) bond length is 2.71 Å. There is one shorter (2.58 Å) and one longer (2.81 Å) Ti(4)-Ni(4) bond length. In the fifth Ti site, Ti(5) is bonded in a 8-coordinate geometry to one Ti(2), one Ni(1), one Ni(2), one Ni(3), one Ni(7), one Ni(8), one Ni(9), and two equivalent Ni(5) atoms. The Ti(5)-Ni(1) bond length is 2.49 Å. The Ti(5)-Ni(2) bond length is 2.69 Å. The Ti(5)-Ni(3) bond length is 2.50 Å. The Ti(5)-Ni(7) bond length is 2.73 Å. The Ti(5)-Ni(8) bond length is 2.71 Å. The Ti(5)-Ni(9) bond length is 2.57 Å. There is one shorter (2.59 Å) and one longer (2.80 Å) Ti(5)-Ni(5) bond length. In the sixth Ti site, Ti(6) is bonded in a 8-coordinate geometry to one Ti(2), one Ni(1), one Ni(2), one Ni(3), one Ni(7), one Ni(8), one Ni(9), and two equivalent Ni(6) atoms. The Ti(6)-Ni(1) bond length is 2.50 Å. The Ti(6)-Ni(2) bond length is 2.70 Å. The Ti(6)-Ni(3) bond length is 2.49 Å. The Ti(6)-Ni(7) bond length is 2.58 Å. The Ti(6)-Ni(8) bond length is 2.72 Å. The Ti(6)-Ni(9) bond length is 2.73 Å. There is one shorter (2.59 Å) and one longer (2.81 Å) Ti(6)-Ni(6) bond length. In the seventh Ti site, Ti(7) is bonded in a 8-coordinate geometry to one Ni(1), one Ni(2), one Ni(3), one Ni(4), one Ni(5), one Ni(6), and two equivalent Ni(7) atoms. The Ti(7)-Ni(1) bond length is 2.67 Å. The Ti(7)-Ni(2) bond length is 2.48 Å. The Ti(7)-Ni(3) bond length is 2.68 Å. The Ti(7)-Ni(4) bond length is 2.65 Å. The Ti(7)-Ni(5) bond length is 2.63 Å. The Ti(7)-Ni(6) bond length is 2.80 Å. There is one shorter (2.66 Å) and one longer (2.73 Å) Ti(7)-Ni(7) bond length. In the eighth Ti site, Ti(8) is bonded in a 8-coordinate geometry to one Ni(1), one Ni(2), one Ni(3), one Ni(4), one Ni(5), one Ni(6), and two equivalent Ni(8) atoms. The Ti(8)-Ni(1) bond length is 2.70 Å. The Ti(8)-Ni(2) bond length is 2.48 Å. The Ti(8)-Ni(3) bond length is 2.70 Å. The Ti(8)-Ni(4) bond length is 2.79 Å. The Ti(8)-Ni(5) bond length is 2.68 Å. The Ti(8)-Ni(6) bond length is 2.65 Å. There is one shorter (2.67 Å) and one longer (2.73 Å) Ti(8)-Ni(8) bond length. In the ninth Ti site, Ti(9) is bonded in a 8-coordinate geometry to one Ni(1), one Ni(2), one Ni(3), one Ni(4), one Ni(5), one Ni(6), and two equivalent Ni(9) atoms. The Ti(9)-Ni(1) bond length is 2.68 Å. The Ti(9)-Ni(2) bond length is 2.48 Å. The Ti(9)-Ni(3) bond length is 2.71 Å. The Ti(9)-Ni(4) bond length is 2.66 Å. The Ti(9)-Ni(5) bond length is 2.79 Å. The Ti(9)-Ni(6) bond length is 2.66 Å. There is one shorter (2.67 Å) and one longer (2.73 Å) Ti(9)-Ni(9) bond length. There are nine inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 8-coordinate geometry to one Ti(4), one Ti(5), one Ti(6), one Ti(7), one Ti(8), one Ti(9), and two equivalent Ti(1) atoms. In the second Ni site, Ni(2) is bonded in a 11-coordinate geometry to one Ti(4), one Ti(5), one Ti(6), one Ti(7), one Ti(8), one Ti(9), two equivalent Ti(2), one Ni(4), one Ni(5), and one Ni(6) atom. The Ni(2)-Ni(4) bond length is 2.68 Å. The Ni(2)-Ni(5) bond length is 2.68 Å. The Ni(2)-Ni(6) bond length is 2.68 Å. In the third Ni site, Ni(3) is bonded in a 11-coordinate geometry to one Ti(4), one Ti(5), one Ti(6), one Ti(7), one Ti(8), one Ti(9), two equivalent Ti(3), one Ni(7), one Ni(8), and one Ni(9) atom. The Ni(3)-Ni(7) bond length is 2.74 Å. The Ni(3)-Ni(8) bond length is 2.75 Å. The Ni(3)-Ni(9) bond length is 2.76 Å. In the fourth Ni site, Ni(4) is bonded in a 8-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), one Ti(7), one Ti(8), one Ti(9), two equivalent Ti(4), and one Ni(2) atom. In the fifth Ni site, Ni(5) is bonded in a 8-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), one Ti(7), one Ti(8), one Ti(9), two equivalent Ti(5), and one Ni(2) atom. In the sixth Ni site, Ni(6) is bonded in a 8-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), one Ti(7), one Ti(8), one Ti(9), two equivalent Ti(6), and one Ni(2) atom. In the seventh Ni site, Ni(7) is bonded in a 8-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), one Ti(4), one Ti(5), one Ti(6), two equivalent Ti(7), and one Ni(3) atom. In the eighth Ni site, Ni(8) is bonded in a 8-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), one Ti(4), one Ti(5), one Ti(6), two equivalent Ti(8), and one Ni(3) atom. In the ninth Ni site, Ni(9) is bonded in a 8-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), one Ti(4), one Ti(5), one Ti(6), two equivalent Ti(9), and one Ni(3) atom.