ZrTiPd crystallizes in the orthorhombic Amm2 space group. There are five 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(3), two equivalent Ti(1), two equivalent Ti(2), three equivalent Pd(1), and four equivalent Pd(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one Ti(1); two equivalent Ti(3); four equivalent Ti(2); two equivalent Pd(2); and three equivalent Pd(1) atoms. In the third Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one Ti(1); two equivalent Ti(3); four equivalent Ti(2); two equivalent Pd(2); and three equivalent Pd(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(3), two equivalent Ti(1), two equivalent Ti(2), three equivalent Pd(1), and four equivalent Pd(2) atoms. In the fifth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Ti(3), two equivalent Ti(1), two equivalent Ti(2), three equivalent Pd(1), and four equivalent Pd(2) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to two Zr(2,2); four Zr(1,1); two equivalent Pd(1); and four equivalent Pd(2) atoms. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to two equivalent Zr(1); four Zr(2,2); two equivalent Ti(3); and two equivalent Pd(1) atoms. In the third Ti site, Ti(3) is bonded to two equivalent Zr(1); four Zr(2,2); four equivalent Ti(2); and two equivalent Pd(1) atoms to form a mixture of distorted edge and corner-sharing TiZr6Ti4Pd2 cuboctahedra. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 12-coordinate geometry to three Zr(1,1); three equivalent Zr(2); one Ti(1); one Ti(3); two equivalent Ti(2); and two equivalent Pd(2) atoms. In the second Pd site, Pd(2) is bonded in a 12-coordinate geometry to two Zr(2,2); four Zr(1,1,1); two equivalent Ti(1); two equivalent Pd(1); and two equivalent Pd(2) atoms.
ZrTiPd crystallizes in the orthorhombic Amm2 space group. There are five 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(3), two equivalent Ti(1), two equivalent Ti(2), three equivalent Pd(1), and four equivalent Pd(2) atoms. The Zr(1)-Zr(1) bond length is 3.25 Å. There is one shorter (3.28 Å) and two longer (3.31 Å) Zr(1)-Zr(2) bond lengths. The Zr(1)-Ti(3) bond length is 3.07 Å. Both Zr(1)-Ti(1) bond lengths are 3.19 Å. Both Zr(1)-Ti(2) bond lengths are 3.13 Å. There is one shorter (3.11 Å) and two longer (3.21 Å) Zr(1)-Pd(1) bond lengths. There are two shorter (2.99 Å) and two longer (3.29 Å) Zr(1)-Pd(2) bond lengths. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one Ti(1); two equivalent Ti(3); four equivalent Ti(2); two equivalent Pd(2); and three equivalent Pd(1) atoms. The Zr(2)-Zr(2) bond length is 3.31 Å. Both Zr(2)-Zr(1) bond lengths are 3.31 Å. The Zr(2)-Ti(1) bond length is 3.19 Å. Both Zr(2)-Ti(3) bond lengths are 3.20 Å. There are two shorter (3.14 Å) and two longer (3.17 Å) Zr(2)-Ti(2) bond lengths. Both Zr(2)-Pd(2) bond lengths are 3.06 Å. There is one shorter (3.12 Å) and two longer (3.18 Å) Zr(2)-Pd(1) bond lengths. In the third Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one Ti(1); two equivalent Ti(3); four equivalent Ti(2); two equivalent Pd(2); and three equivalent Pd(1) atoms. There is one shorter (3.28 Å) and two longer (3.31 Å) Zr(2)-Zr(1,1) bond lengths. The Zr(2)-Ti(1) bond length is 3.19 Å. Both Zr(2)-Ti(3) bond lengths are 3.20 Å. There are two shorter (3.14 Å) and two longer (3.17 Å) Zr(2)-Ti(2) bond lengths. Both Zr(2)-Pd(2) bond lengths are 3.06 Å. There is one shorter (3.12 Å) and two longer (3.18 Å) Zr(2)-Pd(1) bond lengths. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Ti(3), two equivalent Ti(1), two equivalent Ti(2), three equivalent Pd(1), and four equivalent Pd(2) atoms. The Zr(1)-Zr(1) bond length is 3.25 Å. The Zr(1)-Ti(3) bond length is 3.07 Å. Both Zr(1)-Ti(1) bond lengths are 3.19 Å. Both Zr(1)-Ti(2) bond lengths are 3.13 Å. There is one shorter (3.11 Å) and two longer (3.21 Å) Zr(1)-Pd(1) bond lengths. There are two shorter (2.99 Å) and two longer (3.29 Å) Zr(1)-Pd(2) bond lengths. In the fifth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Ti(3), two equivalent Ti(1), two equivalent Ti(2), three equivalent Pd(1), and four equivalent Pd(2) atoms. The Zr(1)-Ti(3) bond length is 3.07 Å. Both Zr(1)-Ti(1) bond lengths are 3.19 Å. Both Zr(1)-Ti(2) bond lengths are 3.13 Å. There is one shorter (3.11 Å) and two longer (3.21 Å) Zr(1)-Pd(1) bond lengths. There are two shorter (2.99 Å) and two longer (3.29 Å) Zr(1)-Pd(2) bond lengths. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to two Zr(2,2); four Zr(1,1); two equivalent Pd(1); and four equivalent Pd(2) atoms. Both Ti(1)-Pd(1) bond lengths are 2.60 Å. There are two shorter (2.65 Å) and two longer (2.73 Å) Ti(1)-Pd(2) bond lengths. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to two equivalent Zr(1); four Zr(2,2); two equivalent Ti(3); and two equivalent Pd(1) atoms. There is one shorter (2.56 Å) and one longer (2.81 Å) Ti(2)-Ti(3) bond length. Both Ti(2)-Pd(1) bond lengths are 2.68 Å. In the third Ti site, Ti(3) is bonded to two equivalent Zr(1); four Zr(2,2); four equivalent Ti(2); and two equivalent Pd(1) atoms to form a mixture of distorted edge and corner-sharing TiZr6Ti4Pd2 cuboctahedra. Both Ti(3)-Pd(1) bond lengths are 2.70 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 12-coordinate geometry to three Zr(1,1); three equivalent Zr(2); one Ti(1); one Ti(3); two equivalent Ti(2); and two equivalent Pd(2) atoms. Both Pd(1)-Pd(2) bond lengths are 2.79 Å. In the second Pd site, Pd(2) is bonded in a 12-coordinate geometry to two Zr(2,2); four Zr(1,1,1); two equivalent Ti(1); two equivalent Pd(1); and two equivalent Pd(2) atoms. There is one shorter (2.67 Å) and one longer (2.81 Å) Pd(2)-Pd(2) bond length.