Zr3Pd4P3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 13-coordinate geometry to one Pd(4), two equivalent Pd(3), three equivalent Pd(1), three equivalent Pd(2), two equivalent P(2), and two equivalent P(3) atoms. In the second Zr site, Zr(2) is bonded in a 11-coordinate geometry to one Pd(3), two equivalent Pd(1), three equivalent Pd(4), two equivalent P(1), and three equivalent P(2) atoms. In the third Zr site, Zr(3) is bonded in a 11-coordinate geometry to one Pd(2), two equivalent Pd(4), three equivalent Pd(3), two equivalent P(3), and three equivalent P(1) atoms. There are four inequivalent Pd sites. In the first Pd site, Pd(3) is bonded to one Zr(2), two equivalent Zr(1), three equivalent Zr(3), one Pd(2), two equivalent Pd(1), one P(3), and two equivalent P(1) atoms to form distorted PdZr6P3Pd3 cuboctahedra that share corners with two equivalent Pd(1)Zr5P3Pd4 cuboctahedra, corners with three equivalent Pd(4)Zr6P4Pd2 cuboctahedra, edges with two equivalent Pd(3)Zr6P3Pd3 cuboctahedra, edges with two equivalent Pd(4)Zr6P4Pd2 cuboctahedra, faces with two equivalent Pd(3)Zr6P3Pd3 cuboctahedra, faces with three equivalent Pd(1)Zr5P3Pd4 cuboctahedra, and faces with three equivalent Pd(4)Zr6P4Pd2 cuboctahedra. In the second Pd site, Pd(4) is bonded to one Zr(1), two equivalent Zr(3), three equivalent Zr(2), two equivalent Pd(2), one P(1), one P(3), and two equivalent P(2) atoms to form distorted PdZr6P4Pd2 cuboctahedra that share corners with three equivalent Pd(3)Zr6P3Pd3 cuboctahedra, corners with four equivalent Pd(1)Zr5P3Pd4 cuboctahedra, edges with two equivalent Pd(3)Zr6P3Pd3 cuboctahedra, edges with two equivalent Pd(4)Zr6P4Pd2 cuboctahedra, faces with two equivalent Pd(4)Zr6P4Pd2 cuboctahedra, faces with three equivalent Pd(3)Zr6P3Pd3 cuboctahedra, and faces with four equivalent Pd(1)Zr5P3Pd4 cuboctahedra. In the third Pd site, Pd(1) is bonded to two equivalent Zr(2), three equivalent Zr(1), two equivalent Pd(2), two equivalent Pd(3), one P(1), one P(2), and one P(3) atom to form distorted PdZr5P3Pd4 cuboctahedra that share corners with two equivalent Pd(3)Zr6P3Pd3 cuboctahedra, corners with four equivalent Pd(1)Zr5P3Pd4 cuboctahedra, corners with four equivalent Pd(4)Zr6P4Pd2 cuboctahedra, faces with two equivalent Pd(1)Zr5P3Pd4 cuboctahedra, faces with three equivalent Pd(3)Zr6P3Pd3 cuboctahedra, and faces with four equivalent Pd(4)Zr6P4Pd2 cuboctahedra. In the fourth Pd site, Pd(2) is bonded in a 12-coordinate geometry to one Zr(3), three equivalent Zr(1), one Pd(3), two equivalent Pd(1), two equivalent Pd(4), one P(2), and two equivalent P(3) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Zr(2), three equivalent Zr(3), one Pd(1), one Pd(4), and two equivalent Pd(3) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Zr(1), three equivalent Zr(2), one Pd(1), one Pd(2), and two equivalent Pd(4) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Zr(1), two equivalent Zr(3), one Pd(1), one Pd(3), one Pd(4), and two equivalent Pd(2) atoms.
Zr3Pd4P3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 13-coordinate geometry to one Pd(4), two equivalent Pd(3), three equivalent Pd(1), three equivalent Pd(2), two equivalent P(2), and two equivalent P(3) atoms. The Zr(1)-Pd(4) bond length is 3.05 Å. Both Zr(1)-Pd(3) bond lengths are 3.05 Å. There are two shorter (3.05 Å) and one longer (3.20 Å) Zr(1)-Pd(1) bond length. There are two shorter (2.91 Å) and one longer (3.03 Å) Zr(1)-Pd(2) bond length. Both Zr(1)-P(2) bond lengths are 2.82 Å. Both Zr(1)-P(3) bond lengths are 2.72 Å. In the second Zr site, Zr(2) is bonded in a 11-coordinate geometry to one Pd(3), two equivalent Pd(1), three equivalent Pd(4), two equivalent P(1), and three equivalent P(2) atoms. The Zr(2)-Pd(3) bond length is 2.97 Å. Both Zr(2)-Pd(1) bond lengths are 2.93 Å. There are two shorter (2.94 Å) and one longer (3.05 Å) Zr(2)-Pd(4) bond length. Both Zr(2)-P(1) bond lengths are 2.79 Å. There are two shorter (2.69 Å) and one longer (2.79 Å) Zr(2)-P(2) bond length. In the third Zr site, Zr(3) is bonded in a 11-coordinate geometry to one Pd(2), two equivalent Pd(4), three equivalent Pd(3), two equivalent P(3), and three equivalent P(1) atoms. The Zr(3)-Pd(2) bond length is 2.98 Å. Both Zr(3)-Pd(4) bond lengths are 3.00 Å. There are two shorter (3.03 Å) and one longer (3.13 Å) Zr(3)-Pd(3) bond length. Both Zr(3)-P(3) bond lengths are 2.72 Å. There is one shorter (2.72 Å) and two longer (2.75 Å) Zr(3)-P(1) bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd(3) is bonded to one Zr(2), two equivalent Zr(1), three equivalent Zr(3), one Pd(2), two equivalent Pd(1), one P(3), and two equivalent P(1) atoms to form distorted PdZr6P3Pd3 cuboctahedra that share corners with two equivalent Pd(1)Zr5P3Pd4 cuboctahedra, corners with three equivalent Pd(4)Zr6P4Pd2 cuboctahedra, edges with two equivalent Pd(3)Zr6P3Pd3 cuboctahedra, edges with two equivalent Pd(4)Zr6P4Pd2 cuboctahedra, faces with two equivalent Pd(3)Zr6P3Pd3 cuboctahedra, faces with three equivalent Pd(1)Zr5P3Pd4 cuboctahedra, and faces with three equivalent Pd(4)Zr6P4Pd2 cuboctahedra. The Pd(3)-Pd(2) bond length is 2.97 Å. Both Pd(3)-Pd(1) bond lengths are 2.84 Å. The Pd(3)-P(3) bond length is 2.42 Å. Both Pd(3)-P(1) bond lengths are 2.44 Å. In the second Pd site, Pd(4) is bonded to one Zr(1), two equivalent Zr(3), three equivalent Zr(2), two equivalent Pd(2), one P(1), one P(3), and two equivalent P(2) atoms to form distorted PdZr6P4Pd2 cuboctahedra that share corners with three equivalent Pd(3)Zr6P3Pd3 cuboctahedra, corners with four equivalent Pd(1)Zr5P3Pd4 cuboctahedra, edges with two equivalent Pd(3)Zr6P3Pd3 cuboctahedra, edges with two equivalent Pd(4)Zr6P4Pd2 cuboctahedra, faces with two equivalent Pd(4)Zr6P4Pd2 cuboctahedra, faces with three equivalent Pd(3)Zr6P3Pd3 cuboctahedra, and faces with four equivalent Pd(1)Zr5P3Pd4 cuboctahedra. Both Pd(4)-Pd(2) bond lengths are 2.86 Å. The Pd(4)-P(1) bond length is 2.49 Å. The Pd(4)-P(3) bond length is 2.61 Å. Both Pd(4)-P(2) bond lengths are 2.47 Å. In the third Pd site, Pd(1) is bonded to two equivalent Zr(2), three equivalent Zr(1), two equivalent Pd(2), two equivalent Pd(3), one P(1), one P(2), and one P(3) atom to form distorted PdZr5P3Pd4 cuboctahedra that share corners with two equivalent Pd(3)Zr6P3Pd3 cuboctahedra, corners with four equivalent Pd(1)Zr5P3Pd4 cuboctahedra, corners with four equivalent Pd(4)Zr6P4Pd2 cuboctahedra, faces with two equivalent Pd(1)Zr5P3Pd4 cuboctahedra, faces with three equivalent Pd(3)Zr6P3Pd3 cuboctahedra, and faces with four equivalent Pd(4)Zr6P4Pd2 cuboctahedra. Both Pd(1)-Pd(2) bond lengths are 2.83 Å. The Pd(1)-P(1) bond length is 2.52 Å. The Pd(1)-P(2) bond length is 2.49 Å. The Pd(1)-P(3) bond length is 2.53 Å. In the fourth Pd site, Pd(2) is bonded in a 12-coordinate geometry to one Zr(3), three equivalent Zr(1), one Pd(3), two equivalent Pd(1), two equivalent Pd(4), one P(2), and two equivalent P(3) atoms. The Pd(2)-P(2) bond length is 2.50 Å. Both Pd(2)-P(3) bond lengths are 2.51 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Zr(2), three equivalent Zr(3), one Pd(1), one Pd(4), and two equivalent Pd(3) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Zr(1), three equivalent Zr(2), one Pd(1), one Pd(2), and two equivalent Pd(4) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Zr(1), two equivalent Zr(3), one Pd(1), one Pd(3), one Pd(4), and two equivalent Pd(2) atoms.