MgTi3Fe2Co(PO4)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(23), one O(4), one O(6), and one O(7) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(22), one O(23), one O(24), one O(6), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Fe(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(12), one O(14), one O(20), one O(4), one O(7), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Fe(1)O6 octahedra. In the third Ti site, Ti(3) is bonded to one O(1), one O(15), one O(17), one O(19), one O(2), and one O(3) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Fe(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(14), one O(18), one O(21), one O(4), and one O(7) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a faceface with one Ti(2)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a faceface with one Ti(1)O6 octahedra, and  a faceface with one Ti(3)O6 octahedra. Co(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(21), and one O(5) atom to form CoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Fe(1)O6 octahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-51°. In the second P site, P(2) is bonded to one O(1), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-51°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-49°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-47°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-50°. In the sixth P site, P(6) is bonded to one O(19), one O(20), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-54°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(2), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ti(1), one Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a linear geometry to one Ti(2) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Fe(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Fe(1), one Co(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Mg(1), one Ti(2), and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Co(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ti(2), one Fe(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ti(3), one Fe(2), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Co(1) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Ti(3), one Fe(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Fe(1), one Co(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Ti(3), one Fe(2), and one P(6) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Fe(1), one Co(1), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(1), and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a linear geometry to one Ti(1) and one P(5) atom.
MgTi3Fe2Co(PO4)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(23), one O(4), one O(6), and one O(7) atom. The Mg(1)-O(10) bond length is 2.34 Å. The Mg(1)-O(12) bond length is 2.13 Å. The Mg(1)-O(23) bond length is 2.15 Å. The Mg(1)-O(4) bond length is 2.16 Å. The Mg(1)-O(6) bond length is 2.14 Å. The Mg(1)-O(7) bond length is 2.23 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(22), one O(23), one O(24), one O(6), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Fe(2)O6 octahedra. The Ti(1)-O(10) bond length is 2.13 Å. The Ti(1)-O(22) bond length is 1.88 Å. The Ti(1)-O(23) bond length is 2.06 Å. The Ti(1)-O(24) bond length is 1.89 Å. The Ti(1)-O(6) bond length is 2.10 Å. The Ti(1)-O(8) bond length is 2.06 Å. In the second Ti site, Ti(2) is bonded to one O(12), one O(14), one O(20), one O(4), one O(7), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Fe(1)O6 octahedra. The Ti(2)-O(12) bond length is 2.10 Å. The Ti(2)-O(14) bond length is 2.09 Å. The Ti(2)-O(20) bond length is 1.90 Å. The Ti(2)-O(4) bond length is 2.12 Å. The Ti(2)-O(7) bond length is 2.21 Å. The Ti(2)-O(9) bond length is 1.93 Å. In the third Ti site, Ti(3) is bonded to one O(1), one O(15), one O(17), one O(19), one O(2), and one O(3) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Fe(2)O6 octahedra. The Ti(3)-O(1) bond length is 1.93 Å. The Ti(3)-O(15) bond length is 2.06 Å. The Ti(3)-O(17) bond length is 2.08 Å. The Ti(3)-O(19) bond length is 2.06 Å. The Ti(3)-O(2) bond length is 1.96 Å. The Ti(3)-O(3) bond length is 1.95 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(14), one O(18), one O(21), one O(4), and one O(7) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a faceface with one Ti(2)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The Fe(1)-O(11) bond length is 2.15 Å. The Fe(1)-O(14) bond length is 2.17 Å. The Fe(1)-O(18) bond length is 2.17 Å. The Fe(1)-O(21) bond length is 2.13 Å. The Fe(1)-O(4) bond length is 2.32 Å. The Fe(1)-O(7) bond length is 2.35 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a faceface with one Ti(1)O6 octahedra, and  a faceface with one Ti(3)O6 octahedra. The Fe(2)-O(10) bond length is 2.36 Å. The Fe(2)-O(15) bond length is 2.23 Å. The Fe(2)-O(17) bond length is 2.23 Å. The Fe(2)-O(19) bond length is 2.17 Å. The Fe(2)-O(6) bond length is 2.31 Å. The Fe(2)-O(8) bond length is 2.19 Å. Co(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(21), and one O(5) atom to form CoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Fe(1)O6 octahedra. The Co(1)-O(11) bond length is 2.14 Å. The Co(1)-O(13) bond length is 2.03 Å. The Co(1)-O(16) bond length is 2.01 Å. The Co(1)-O(18) bond length is 2.14 Å. The Co(1)-O(21) bond length is 2.12 Å. The Co(1)-O(5) bond length is 2.00 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-51°. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.60 Å. The P(1)-O(5) bond length is 1.49 Å. The P(1)-O(6) bond length is 1.60 Å. In the second P site, P(2) is bonded to one O(1), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-51°. The P(2)-O(1) bond length is 1.54 Å. The P(2)-O(13) bond length is 1.50 Å. The P(2)-O(7) bond length is 1.60 Å. The P(2)-O(8) bond length is 1.57 Å. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-49°. The P(3)-O(10) bond length is 1.60 Å. The P(3)-O(14) bond length is 1.57 Å. The P(3)-O(16) bond length is 1.50 Å. The P(3)-O(2) bond length is 1.55 Å. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-47°. The P(4)-O(11) bond length is 1.53 Å. The P(4)-O(15) bond length is 1.56 Å. The P(4)-O(23) bond length is 1.57 Å. The P(4)-O(9) bond length is 1.54 Å. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-50°. The P(5)-O(12) bond length is 1.57 Å. The P(5)-O(17) bond length is 1.56 Å. The P(5)-O(18) bond length is 1.52 Å. The P(5)-O(24) bond length is 1.55 Å. In the sixth P site, P(6) is bonded to one O(19), one O(20), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-54°. The P(6)-O(19) bond length is 1.56 Å. The P(6)-O(20) bond length is 1.55 Å. The P(6)-O(21) bond length is 1.52 Å. The P(6)-O(22) bond length is 1.55 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(2), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ti(1), one Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a linear geometry to one Ti(2) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Fe(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Fe(1), one Co(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Mg(1), one Ti(2), and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Co(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ti(2), one Fe(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ti(3), one Fe(2), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Co(1) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Ti(3), one Fe(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Fe(1), one Co(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Ti(3), one Fe(2), and one P(6) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Fe(1), one Co(1), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(1), and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a linear geometry to one Ti(1) and one P(5) atom.