LiFe2P5O16 crystallizes in the monoclinic Pc space group. The structure consists of two 7439-93-2 atoms inside a Fe2P5O16 framework. In the Fe2P5O16 framework, there are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(11), one O(16), one O(3), one O(4), and one O(7) atom to form 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(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(13), one O(14), one O(15), and one O(9) atom to form 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(5)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(16), one O(2), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-56°. In the second P site, P(2) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 9-61°. In the third P site, P(3) is bonded to one O(10), one O(13), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-45°. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. In the fifth P site, P(5) is bonded to one O(15), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-52°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Fe(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(4) and one P(5) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(2) and one P(5) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(5) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(5) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom.
LiFe2P5O16 crystallizes in the monoclinic Pc space group. The structure consists of two 7439-93-2 atoms inside a Fe2P5O16 framework. In the Fe2P5O16 framework, there are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(11), one O(16), one O(3), one O(4), and one O(7) atom to form 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(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Fe(1)-O(10) bond length is 2.01 Å. The Fe(1)-O(11) bond length is 1.95 Å. The Fe(1)-O(16) bond length is 2.03 Å. The Fe(1)-O(3) bond length is 2.00 Å. The Fe(1)-O(4) bond length is 2.10 Å. The Fe(1)-O(7) bond length is 2.05 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(13), one O(14), one O(15), and one O(9) atom to form 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(5)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The Fe(2)-O(1) bond length is 2.14 Å. The Fe(2)-O(12) bond length is 1.99 Å. The Fe(2)-O(13) bond length is 1.97 Å. The Fe(2)-O(14) bond length is 2.02 Å. The Fe(2)-O(15) bond length is 2.09 Å. The Fe(2)-O(9) bond length is 1.95 Å. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(16), one O(2), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-56°. The P(1)-O(14) bond length is 1.50 Å. The P(1)-O(16) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.58 Å. The P(1)-O(8) bond length is 1.63 Å. In the second P site, P(2) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 9-61°. The P(2)-O(1) bond length is 1.51 Å. The P(2)-O(4) bond length is 1.49 Å. The P(2)-O(6) bond length is 1.62 Å. The P(2)-O(8) bond length is 1.62 Å. In the third P site, P(3) is bonded to one O(10), one O(13), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-45°. The P(3)-O(10) bond length is 1.53 Å. The P(3)-O(13) bond length is 1.52 Å. The P(3)-O(2) bond length is 1.65 Å. The P(3)-O(3) bond length is 1.53 Å. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. The P(4)-O(11) bond length is 1.53 Å. The P(4)-O(12) bond length is 1.52 Å. The P(4)-O(5) bond length is 1.65 Å. The P(4)-O(9) bond length is 1.51 Å. In the fifth P site, P(5) is bonded to one O(15), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-52°. The P(5)-O(15) bond length is 1.50 Å. The P(5)-O(5) bond length is 1.60 Å. The P(5)-O(6) bond length is 1.63 Å. The P(5)-O(7) bond length is 1.51 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Fe(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(4) and one P(5) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(2) and one P(5) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(5) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(5) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom.