ZrTiNi crystallizes in the monoclinic Pm space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Ti(2), one Ti(3), one Ti(4), two equivalent Ti(1), two equivalent Ni(2), two equivalent Ni(3), and three equivalent Ni(1) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Ti(1), two equivalent Ti(2), two equivalent Ti(3), two equivalent Ti(4), one Ni(2), one Ni(3), and three equivalent Ni(1) atoms. In the third Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Ti(1), two equivalent Ti(2), two equivalent Ti(3), two equivalent Ti(4), one Ni(2), one Ni(3), and three equivalent Ni(1) atoms. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Ti(2), one Ti(3), one Ti(4), two equivalent Ti(1), two equivalent Ni(2), two equivalent Ni(3), and three equivalent Ni(1) atoms. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 12-coordinate geometry to two Zr(2,2); four Zr(1,1); two equivalent Ni(1); two equivalent Ni(2); and two equivalent Ni(3) atoms. In the second Ti site, Ti(2) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Ti(3); two equivalent Ti(4); and two equivalent Ni(1) atoms to form distorted TiZr6Ti4Ni2 cuboctahedra that share corners with two equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, edges with two equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, edges with four equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, faces with two equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, faces with four equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, faces with four equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, and faces with six equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra. In the third Ti site, Ti(3) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Ti(2); two equivalent Ti(4); and two equivalent Ni(1) atoms to form distorted TiZr6Ti4Ni2 cuboctahedra that share corners with two equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, edges with two equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, edges with four equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, faces with two equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, faces with four equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, faces with four equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, and faces with six equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra. In the fourth Ti site, Ti(4) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Ti(2); two equivalent Ti(3); and two equivalent Ni(1) atoms to form distorted TiZr6Ti4Ni2 cuboctahedra that share corners with four equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, edges with two equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, faces with two equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, faces with two equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, faces with four equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, faces with four equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, and faces with six equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent Zr(1), three equivalent Zr(2), one Ti(1), one Ti(2), one Ti(3), one Ti(4), one Ni(2), and one Ni(3) atom to form distorted NiZr6Ti4Ni2 cuboctahedra that share corners with two equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, corners with two equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, corners with two equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, corners with two equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, corners with two equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, edges with six equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, faces with two equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, faces with three equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, faces with three equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, faces with three equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, faces with three equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, and faces with three equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra. In the second Ni site, Ni(2) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Ti(1); two equivalent Ni(1); and two equivalent Ni(3) atoms to form distorted NiZr6Ti2Ni4 cuboctahedra that share corners with two equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, edges with two equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, edges with four equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, faces with two equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, faces with two equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, faces with four equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, and faces with six equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra. In the third Ni site, Ni(3) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Ti(1); two equivalent Ni(1); and two equivalent Ni(2) atoms to form distorted NiZr6Ti2Ni4 cuboctahedra that share corners with two equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, edges with two equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, edges with four equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, faces with two equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, faces with two equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, faces with four equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, and faces with six equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra.
ZrTiNi crystallizes in the monoclinic Pm space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Ti(2), one Ti(3), one Ti(4), two equivalent Ti(1), two equivalent Ni(2), two equivalent Ni(3), and three equivalent Ni(1) atoms. The Zr(1)-Zr(1) bond length is 3.04 Å. There are a spread of Zr(1)-Zr(2) bond distances ranging from 3.15-3.18 Å. The Zr(1)-Ti(2) bond length is 3.10 Å. The Zr(1)-Ti(3) bond length is 3.10 Å. The Zr(1)-Ti(4) bond length is 3.02 Å. Both Zr(1)-Ti(1) bond lengths are 3.06 Å. There is one shorter (2.86 Å) and one longer (3.18 Å) Zr(1)-Ni(2) bond length. There is one shorter (2.87 Å) and one longer (3.19 Å) Zr(1)-Ni(3) bond length. There are a spread of Zr(1)-Ni(1) bond distances ranging from 2.95-3.15 Å. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Ti(1), two equivalent Ti(2), two equivalent Ti(3), two equivalent Ti(4), one Ni(2), one Ni(3), and three equivalent Ni(1) atoms. The Zr(2)-Zr(2) bond length is 3.50 Å. The Zr(2)-Ti(1) bond length is 3.08 Å. There is one shorter (3.12 Å) and one longer (3.16 Å) Zr(2)-Ti(2) bond length. There is one shorter (3.13 Å) and one longer (3.17 Å) Zr(2)-Ti(3) bond length. There is one shorter (3.16 Å) and one longer (3.17 Å) Zr(2)-Ti(4) bond length. The Zr(2)-Ni(2) bond length is 2.82 Å. The Zr(2)-Ni(3) bond length is 2.81 Å. There are a spread of Zr(2)-Ni(1) bond distances ranging from 3.00-3.14 Å. In the third Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Ti(1), two equivalent Ti(2), two equivalent Ti(3), two equivalent Ti(4), one Ni(2), one Ni(3), and three equivalent Ni(1) atoms. There are a spread of Zr(2)-Zr(1) bond distances ranging from 3.15-3.18 Å. The Zr(2)-Ti(1) bond length is 3.08 Å. There is one shorter (3.12 Å) and one longer (3.16 Å) Zr(2)-Ti(2) bond length. There is one shorter (3.13 Å) and one longer (3.17 Å) Zr(2)-Ti(3) bond length. There is one shorter (3.16 Å) and one longer (3.17 Å) Zr(2)-Ti(4) bond length. The Zr(2)-Ni(2) bond length is 2.82 Å. The Zr(2)-Ni(3) bond length is 2.81 Å. There are a spread of Zr(2)-Ni(1) bond distances ranging from 3.00-3.14 Å. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Ti(2), one Ti(3), one Ti(4), two equivalent Ti(1), two equivalent Ni(2), two equivalent Ni(3), and three equivalent Ni(1) atoms. The Zr(1)-Ti(2) bond length is 3.10 Å. The Zr(1)-Ti(3) bond length is 3.10 Å. The Zr(1)-Ti(4) bond length is 3.02 Å. Both Zr(1)-Ti(1) bond lengths are 3.06 Å. There is one shorter (2.86 Å) and one longer (3.18 Å) Zr(1)-Ni(2) bond length. There is one shorter (2.87 Å) and one longer (3.19 Å) Zr(1)-Ni(3) bond length. There are a spread of Zr(1)-Ni(1) bond distances ranging from 2.95-3.15 Å. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 12-coordinate geometry to two Zr(2,2); four Zr(1,1); two equivalent Ni(1); two equivalent Ni(2); and two equivalent Ni(3) atoms. Both Ti(1)-Ni(1) bond lengths are 2.44 Å. There is one shorter (2.54 Å) and one longer (2.69 Å) Ti(1)-Ni(2) bond length. There is one shorter (2.53 Å) and one longer (2.68 Å) Ti(1)-Ni(3) bond length. In the second Ti site, Ti(2) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Ti(3); two equivalent Ti(4); and two equivalent Ni(1) atoms to form distorted TiZr6Ti4Ni2 cuboctahedra that share corners with two equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, edges with two equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, edges with four equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, faces with two equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, faces with four equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, faces with four equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, and faces with six equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra. There is one shorter (2.61 Å) and one longer (2.66 Å) Ti(2)-Ti(3) bond length. There is one shorter (2.55 Å) and one longer (2.69 Å) Ti(2)-Ti(4) bond length. Both Ti(2)-Ni(1) bond lengths are 2.62 Å. In the third Ti site, Ti(3) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Ti(2); two equivalent Ti(4); and two equivalent Ni(1) atoms to form distorted TiZr6Ti4Ni2 cuboctahedra that share corners with two equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, edges with two equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, edges with four equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, faces with two equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, faces with four equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, faces with four equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, and faces with six equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra. There is one shorter (2.55 Å) and one longer (2.67 Å) Ti(3)-Ti(4) bond length. Both Ti(3)-Ni(1) bond lengths are 2.61 Å. In the fourth Ti site, Ti(4) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Ti(2); two equivalent Ti(3); and two equivalent Ni(1) atoms to form distorted TiZr6Ti4Ni2 cuboctahedra that share corners with four equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, edges with two equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, faces with two equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, faces with two equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, faces with four equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, faces with four equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, and faces with six equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra. Both Ti(4)-Ni(1) bond lengths are 2.60 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent Zr(1), three equivalent Zr(2), one Ti(1), one Ti(2), one Ti(3), one Ti(4), one Ni(2), and one Ni(3) atom to form distorted NiZr6Ti4Ni2 cuboctahedra that share corners with two equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, corners with two equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, corners with two equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, corners with two equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, corners with two equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, edges with six equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, faces with two equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, faces with three equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, faces with three equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, faces with three equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, faces with three equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, and faces with three equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra. The Ni(1)-Ni(2) bond length is 2.64 Å. The Ni(1)-Ni(3) bond length is 2.64 Å. In the second Ni site, Ni(2) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Ti(1); two equivalent Ni(1); and two equivalent Ni(3) atoms to form distorted NiZr6Ti2Ni4 cuboctahedra that share corners with two equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, edges with two equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, edges with four equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, faces with two equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, faces with two equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, faces with four equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, and faces with six equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra. There is one shorter (2.56 Å) and one longer (2.71 Å) Ni(2)-Ni(3) bond length. In the third Ni site, Ni(3) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Ti(1); two equivalent Ni(1); and two equivalent Ni(2) atoms to form distorted NiZr6Ti2Ni4 cuboctahedra that share corners with two equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, edges with two equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, edges with four equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, faces with two equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, faces with two equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, faces with four equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, and faces with six equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra.