LiFeP3H8O13 crystallizes in the triclinic P-1 space group. The structure consists of two 7439-93-2 atoms inside a FeP3H8O13 framework. In the FeP3H8O13 framework, there are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded in an octahedral geometry to two equivalent O(10), two equivalent O(12), and two equivalent O(13) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)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 are 51°. In the second P site, P(2) is bonded to one O(11), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the third P site, P(3) is bonded to one O(2), one O(5), one O(8), and one O(9) atom to form corner-sharing PO4 tetrahedra. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(1) and one O(5) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(1) and one O(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(10) and one O(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(12) atom. In the fifth H site, H(5) is bonded in a linear geometry to one O(10) and one O(5) atom. In the sixth H site, H(6) is bonded in a linear geometry to one O(13) and one O(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(12) atom. In the eighth H site, H(8) is bonded in a distorted single-bond geometry to one O(11) and one O(13) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one H(1), and one H(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 120 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one P(1), one H(2), and one H(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one P(3), one H(1), and one H(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one P(3) and one H(6) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one H(3), and one H(5) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one P(2) and one H(8) atom. In the twelfth O site, O(12) is bonded in a distorted water-like geometry to one Fe(2), one H(4), and one H(7) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one H(6), and one H(8) atom.
LiFeP3H8O13 crystallizes in the triclinic P-1 space group. The structure consists of two 7439-93-2 atoms inside a FeP3H8O13 framework. In the FeP3H8O13 framework, there are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. Both Fe(1)-O(1) bond lengths are 2.08 Å. Both Fe(1)-O(3) bond lengths are 2.12 Å. Both Fe(1)-O(7) bond lengths are 2.32 Å. In the second Fe site, Fe(2) is bonded in an octahedral geometry to two equivalent O(10), two equivalent O(12), and two equivalent O(13) atoms. Both Fe(2)-O(10) bond lengths are 2.08 Å. Both Fe(2)-O(12) bond lengths are 2.45 Å. Both Fe(2)-O(13) bond lengths are 2.08 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)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 are 51°. The P(1)-O(2) bond length is 1.62 Å. The P(1)-O(3) bond length is 1.51 Å. The P(1)-O(4) bond length is 1.50 Å. The P(1)-O(6) bond length is 1.62 Å. In the second P site, P(2) is bonded to one O(11), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. The P(2)-O(11) bond length is 1.50 Å. The P(2)-O(6) bond length is 1.63 Å. The P(2)-O(7) bond length is 1.51 Å. The P(2)-O(9) bond length is 1.62 Å. In the third P site, P(3) is bonded to one O(2), one O(5), one O(8), and one O(9) atom to form corner-sharing PO4 tetrahedra. The P(3)-O(2) bond length is 1.62 Å. The P(3)-O(5) bond length is 1.50 Å. The P(3)-O(8) bond length is 1.49 Å. The P(3)-O(9) bond length is 1.62 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(1) and one O(5) atom. The H(1)-O(1) bond length is 1.00 Å. The H(1)-O(5) bond length is 1.64 Å. In the second H site, H(2) is bonded in a distorted linear geometry to one O(1) and one O(4) atom. The H(2)-O(1) bond length is 1.01 Å. The H(2)-O(4) bond length is 1.62 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(10) and one O(4) atom. The H(3)-O(10) bond length is 1.00 Å. The H(3)-O(4) bond length is 1.72 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(12) atom. The H(4)-O(12) bond length is 0.99 Å. In the fifth H site, H(5) is bonded in a linear geometry to one O(10) and one O(5) atom. The H(5)-O(10) bond length is 1.01 Å. The H(5)-O(5) bond length is 1.58 Å. In the sixth H site, H(6) is bonded in a linear geometry to one O(13) and one O(8) atom. The H(6)-O(13) bond length is 1.00 Å. The H(6)-O(8) bond length is 1.56 Å. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(12) atom. The H(7)-O(12) bond length is 0.98 Å. In the eighth H site, H(8) is bonded in a distorted single-bond geometry to one O(11) and one O(13) atom. The H(8)-O(11) bond length is 1.67 Å. The H(8)-O(13) bond length is 0.99 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one H(1), and one H(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 120 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one P(1), one H(2), and one H(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one P(3), one H(1), and one H(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one P(3) and one H(6) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one H(3), and one H(5) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one P(2) and one H(8) atom. In the twelfth O site, O(12) is bonded in a distorted water-like geometry to one Fe(2), one H(4), and one H(7) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one H(6), and one H(8) atom.