Zr2Co4P3 crystallizes in the hexagonal P-62m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 13-coordinate geometry to two equivalent Co(1), two equivalent Co(4), four equivalent Co(2), one P(1), and four equivalent P(2) atoms. In the second Zr site, Zr(2) is bonded in a 15-coordinate geometry to three equivalent Co(1), six equivalent Co(2), and six equivalent P(2) atoms. In the third Zr site, Zr(3) is bonded in a 16-coordinate geometry to two equivalent Co(2), two equivalent Co(3), two equivalent Co(4), four equivalent Co(1), two equivalent P(1), and four equivalent P(3) atoms. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(2), two equivalent Zr(3), one P(1), one P(3), and two equivalent P(2) atoms. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to one Zr(3), two equivalent Zr(1), two equivalent Zr(2), two equivalent P(1), and two equivalent P(2) atoms. In the third Co site, Co(3) is bonded in a distorted trigonal planar geometry to six equivalent Zr(3) and three equivalent P(3) atoms. In the fourth Co site, Co(4) is bonded in a 4-coordinate geometry to two equivalent Zr(1), two equivalent Zr(3), two equivalent P(2), and two equivalent P(3) atoms. There are three inequivalent P sites. In the first P site, P(3) is bonded in a 9-coordinate geometry to four equivalent Zr(3), one Co(3), two equivalent Co(1), and two equivalent Co(4) atoms. In the second P site, P(1) is bonded in a 9-coordinate geometry to one Zr(1), two equivalent Zr(3), two equivalent Co(1), and four equivalent Co(2) atoms. In the third P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), one Co(4), two equivalent Co(1), and two equivalent Co(2) atoms.
Zr2Co4P3 crystallizes in the hexagonal P-62m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 13-coordinate geometry to two equivalent Co(1), two equivalent Co(4), four equivalent Co(2), one P(1), and four equivalent P(2) atoms. Both Zr(1)-Co(1) bond lengths are 2.68 Å. Both Zr(1)-Co(4) bond lengths are 2.69 Å. All Zr(1)-Co(2) bond lengths are 2.80 Å. The Zr(1)-P(1) bond length is 2.55 Å. All Zr(1)-P(2) bond lengths are 2.64 Å. In the second Zr site, Zr(2) is bonded in a 15-coordinate geometry to three equivalent Co(1), six equivalent Co(2), and six equivalent P(2) atoms. All Zr(2)-Co(1) bond lengths are 3.06 Å. All Zr(2)-Co(2) bond lengths are 2.99 Å. All Zr(2)-P(2) bond lengths are 2.78 Å. In the third Zr site, Zr(3) is bonded in a 16-coordinate geometry to two equivalent Co(2), two equivalent Co(3), two equivalent Co(4), four equivalent Co(1), two equivalent P(1), and four equivalent P(3) atoms. Both Zr(3)-Co(2) bond lengths are 3.21 Å. Both Zr(3)-Co(3) bond lengths are 2.79 Å. Both Zr(3)-Co(4) bond lengths are 2.92 Å. All Zr(3)-Co(1) bond lengths are 2.97 Å. Both Zr(3)-P(1) bond lengths are 2.74 Å. All Zr(3)-P(3) bond lengths are 2.79 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(2), two equivalent Zr(3), one P(1), one P(3), and two equivalent P(2) atoms. The Co(1)-P(1) bond length is 2.17 Å. The Co(1)-P(3) bond length is 2.27 Å. Both Co(1)-P(2) bond lengths are 2.26 Å. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to one Zr(3), two equivalent Zr(1), two equivalent Zr(2), two equivalent P(1), and two equivalent P(2) atoms. Both Co(2)-P(1) bond lengths are 2.41 Å. There is one shorter (2.18 Å) and one longer (2.31 Å) Co(2)-P(2) bond length. In the third Co site, Co(3) is bonded in a distorted trigonal planar geometry to six equivalent Zr(3) and three equivalent P(3) atoms. All Co(3)-P(3) bond lengths are 2.12 Å. In the fourth Co site, Co(4) is bonded in a 4-coordinate geometry to two equivalent Zr(1), two equivalent Zr(3), two equivalent P(2), and two equivalent P(3) atoms. Both Co(4)-P(2) bond lengths are 2.29 Å. Both Co(4)-P(3) bond lengths are 2.20 Å. There are three inequivalent P sites. In the first P site, P(3) is bonded in a 9-coordinate geometry to four equivalent Zr(3), one Co(3), two equivalent Co(1), and two equivalent Co(4) atoms. In the second P site, P(1) is bonded in a 9-coordinate geometry to one Zr(1), two equivalent Zr(3), two equivalent Co(1), and four equivalent Co(2) atoms. In the third P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), one Co(4), two equivalent Co(1), and two equivalent Co(2) atoms.