Zr2Fe12P7 crystallizes in the hexagonal P-6 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 12-coordinate geometry to six equivalent Fe(3) and six equivalent P(2) atoms. In the second Zr site, Zr(2) is bonded in a 12-coordinate geometry to six equivalent Fe(1) and six equivalent P(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Zr(2), two equivalent P(1), and two equivalent P(2) atoms to form distorted FeZr2P4 tetrahedra that share corners with four equivalent Fe(2)P4 tetrahedra, corners with four equivalent Fe(1)Zr2P4 tetrahedra, corners with four equivalent Fe(3)Zr2P4 tetrahedra,  an edgeedge with one Fe(2)P4 tetrahedra, edges with two equivalent Fe(1)Zr2P4 tetrahedra, edges with two equivalent Fe(3)Zr2P4 tetrahedra, and faces with two equivalent Fe(1)Zr2P4 tetrahedra. In the second Fe site, Fe(2) is bonded to one P(1), one P(3), and two equivalent P(2) atoms to form distorted FeP4 tetrahedra that share corners with two equivalent Fe(3)Zr2P4 tetrahedra, corners with four equivalent Fe(2)P4 tetrahedra, corners with four equivalent Fe(1)Zr2P4 tetrahedra,  an edgeedge with one Fe(1)Zr2P4 tetrahedra, and edges with two equivalent Fe(3)Zr2P4 tetrahedra. In the third Fe site, Fe(3) is bonded to two equivalent Zr(1), two equivalent P(1), and two equivalent P(2) atoms to form distorted FeZr2P4 tetrahedra that share corners with two equivalent Fe(2)P4 tetrahedra, corners with four equivalent Fe(1)Zr2P4 tetrahedra, corners with four equivalent Fe(3)Zr2P4 tetrahedra, edges with two equivalent Fe(2)P4 tetrahedra, edges with two equivalent Fe(1)Zr2P4 tetrahedra, edges with two equivalent Fe(3)Zr2P4 tetrahedra, and faces with two equivalent Fe(3)Zr2P4 tetrahedra. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one P(2), two equivalent P(1), 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), one Fe(2), two equivalent Fe(1), two equivalent Fe(3), and two equivalent Fe(4) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Zr(1), one Fe(4), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to three equivalent Fe(2) and six equivalent Fe(4) atoms.
Zr2Fe12P7 crystallizes in the hexagonal P-6 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 12-coordinate geometry to six equivalent Fe(3) and six equivalent P(2) atoms. All Zr(1)-Fe(3) bond lengths are 2.91 Å. All Zr(1)-P(2) bond lengths are 2.76 Å. In the second Zr site, Zr(2) is bonded in a 12-coordinate geometry to six equivalent Fe(1) and six equivalent P(1) atoms. All Zr(2)-Fe(1) bond lengths are 2.92 Å. All Zr(2)-P(1) bond lengths are 2.75 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Zr(2), two equivalent P(1), and two equivalent P(2) atoms to form distorted FeZr2P4 tetrahedra that share corners with four equivalent Fe(2)P4 tetrahedra, corners with four equivalent Fe(1)Zr2P4 tetrahedra, corners with four equivalent Fe(3)Zr2P4 tetrahedra,  an edgeedge with one Fe(2)P4 tetrahedra, edges with two equivalent Fe(1)Zr2P4 tetrahedra, edges with two equivalent Fe(3)Zr2P4 tetrahedra, and faces with two equivalent Fe(1)Zr2P4 tetrahedra. There is one shorter (2.23 Å) and one longer (2.27 Å) Fe(1)-P(1) bond length. Both Fe(1)-P(2) bond lengths are 2.34 Å. In the second Fe site, Fe(2) is bonded to one P(1), one P(3), and two equivalent P(2) atoms to form distorted FeP4 tetrahedra that share corners with two equivalent Fe(3)Zr2P4 tetrahedra, corners with four equivalent Fe(2)P4 tetrahedra, corners with four equivalent Fe(1)Zr2P4 tetrahedra,  an edgeedge with one Fe(1)Zr2P4 tetrahedra, and edges with two equivalent Fe(3)Zr2P4 tetrahedra. The Fe(2)-P(1) bond length is 2.23 Å. The Fe(2)-P(3) bond length is 2.17 Å. Both Fe(2)-P(2) bond lengths are 2.24 Å. In the third Fe site, Fe(3) is bonded to two equivalent Zr(1), two equivalent P(1), and two equivalent P(2) atoms to form distorted FeZr2P4 tetrahedra that share corners with two equivalent Fe(2)P4 tetrahedra, corners with four equivalent Fe(1)Zr2P4 tetrahedra, corners with four equivalent Fe(3)Zr2P4 tetrahedra, edges with two equivalent Fe(2)P4 tetrahedra, edges with two equivalent Fe(1)Zr2P4 tetrahedra, edges with two equivalent Fe(3)Zr2P4 tetrahedra, and faces with two equivalent Fe(3)Zr2P4 tetrahedra. Both Fe(3)-P(1) bond lengths are 2.25 Å. There is one shorter (2.24 Å) and one longer (2.25 Å) Fe(3)-P(2) bond length. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one P(2), two equivalent P(1), and two equivalent P(3) atoms. The Fe(4)-P(2) bond length is 2.39 Å. Both Fe(4)-P(1) bond lengths are 2.55 Å. Both Fe(4)-P(3) bond lengths are 2.44 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), one Fe(2), two equivalent Fe(1), two equivalent Fe(3), and two equivalent Fe(4) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Zr(1), one Fe(4), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to three equivalent Fe(2) and six equivalent Fe(4) atoms.