Hf2TiNi3 crystallizes in the orthorhombic Fddd space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a body-centered cubic geometry to two equivalent Ni(1), two equivalent Ni(3), and four equivalent Ni(2) atoms. In the second Hf site, Hf(2) is bonded in a 9-coordinate geometry to one Ti(1), two equivalent Ni(1), two equivalent Ni(2), and four equivalent Ni(3) atoms. In the third Hf site, Hf(3) is bonded in a 9-coordinate geometry to one Ti(1), two equivalent Ni(3), three equivalent Ni(1), and three equivalent Ni(2) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 14-coordinate geometry to two equivalent Hf(2), four equivalent Hf(3), four equivalent Ni(1), and four equivalent Ni(3) atoms. In the second Ti site, Ti(2) is bonded in a distorted cuboctahedral geometry to four equivalent Ni(2) and four equivalent Ni(3) atoms. In the third Ti site, Ti(3) is bonded in a distorted body-centered cubic geometry to two equivalent Ni(2), two equivalent Ni(3), and four equivalent Ni(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 7-coordinate geometry to one Hf(1), one Hf(2), three equivalent Hf(3), one Ti(1), and two equivalent Ti(3) atoms. In the second Ni site, Ni(2) is bonded in a 8-coordinate geometry to one Hf(2), two equivalent Hf(1), three equivalent Hf(3), one Ti(2), and one Ti(3) atom. In the third Ni site, Ni(3) is bonded in a 7-coordinate geometry to one Hf(1), two equivalent Hf(2), two equivalent Hf(3), one Ti(1), one Ti(2), and one Ti(3) atom.
Hf2TiNi3 crystallizes in the orthorhombic Fddd space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a body-centered cubic geometry to two equivalent Ni(1), two equivalent Ni(3), and four equivalent Ni(2) atoms. Both Hf(1)-Ni(1) bond lengths are 2.66 Å. Both Hf(1)-Ni(3) bond lengths are 2.71 Å. There are two shorter (2.72 Å) and two longer (2.73 Å) Hf(1)-Ni(2) bond lengths. In the second Hf site, Hf(2) is bonded in a 9-coordinate geometry to one Ti(1), two equivalent Ni(1), two equivalent Ni(2), and four equivalent Ni(3) atoms. The Hf(2)-Ti(1) bond length is 2.78 Å. Both Hf(2)-Ni(1) bond lengths are 2.73 Å. Both Hf(2)-Ni(2) bond lengths are 2.77 Å. There are two shorter (2.56 Å) and two longer (2.73 Å) Hf(2)-Ni(3) bond lengths. In the third Hf site, Hf(3) is bonded in a 9-coordinate geometry to one Ti(1), two equivalent Ni(3), three equivalent Ni(1), and three equivalent Ni(2) atoms. The Hf(3)-Ti(1) bond length is 2.86 Å. There is one shorter (2.67 Å) and one longer (2.73 Å) Hf(3)-Ni(3) bond length. There are a spread of Hf(3)-Ni(1) bond distances ranging from 2.58-2.72 Å. There are a spread of Hf(3)-Ni(2) bond distances ranging from 2.82-2.98 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 14-coordinate geometry to two equivalent Hf(2), four equivalent Hf(3), four equivalent Ni(1), and four equivalent Ni(3) atoms. All Ti(1)-Ni(1) bond lengths are 2.99 Å. All Ti(1)-Ni(3) bond lengths are 3.12 Å. In the second Ti site, Ti(2) is bonded in a distorted cuboctahedral geometry to four equivalent Ni(2) and four equivalent Ni(3) atoms. All Ti(2)-Ni(2) bond lengths are 2.70 Å. All Ti(2)-Ni(3) bond lengths are 2.59 Å. In the third Ti site, Ti(3) is bonded in a distorted body-centered cubic geometry to two equivalent Ni(2), two equivalent Ni(3), and four equivalent Ni(1) atoms. Both Ti(3)-Ni(2) bond lengths are 2.56 Å. Both Ti(3)-Ni(3) bond lengths are 2.62 Å. There are two shorter (2.51 Å) and two longer (2.71 Å) Ti(3)-Ni(1) bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 7-coordinate geometry to one Hf(1), one Hf(2), three equivalent Hf(3), one Ti(1), and two equivalent Ti(3) atoms. In the second Ni site, Ni(2) is bonded in a 8-coordinate geometry to one Hf(2), two equivalent Hf(1), three equivalent Hf(3), one Ti(2), and one Ti(3) atom. In the third Ni site, Ni(3) is bonded in a 7-coordinate geometry to one Hf(1), two equivalent Hf(2), two equivalent Hf(3), one Ti(1), one Ti(2), and one Ti(3) atom.