LiFeP2HO7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(3), one O(5), and two equivalent O(2) atoms to form distorted LiO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(1)O6 octahedra. In the second Li site, Li(2) is bonded to one O(12), one O(14), one O(4), one O(7), and two equivalent O(13) atoms to form distorted LiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Li(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(14), one O(7), and one O(8) atom. In the second Fe site, Fe(2) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(2), one O(3), and one O(5) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-64°. In the second P site, P(2) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-64°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(13), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the fourth P site, P(4) is bonded to one O(12), one O(14), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-61°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(1) and one O(8) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(11) and one O(12) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Li(1), one Fe(1), one P(1), and one H(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(2), and one P(2) atom to form distorted edge-sharing OLi2FeP trigonal pyramids. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one P(2), and one H(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one P(3), and one H(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one P(4), and one H(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to two equivalent Li(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(4) atom.
LiFeP2HO7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(3), one O(5), and two equivalent O(2) atoms to form distorted LiO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(1)O6 octahedra. The Li(1)-O(1) bond length is 2.22 Å. The Li(1)-O(10) bond length is 2.27 Å. The Li(1)-O(3) bond length is 2.64 Å. The Li(1)-O(5) bond length is 2.12 Å. There is one shorter (2.15 Å) and one longer (2.40 Å) Li(1)-O(2) bond length. In the second Li site, Li(2) is bonded to one O(12), one O(14), one O(4), one O(7), and two equivalent O(13) atoms to form distorted LiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Li(2)O6 octahedra. The Li(2)-O(12) bond length is 2.36 Å. The Li(2)-O(14) bond length is 2.52 Å. The Li(2)-O(4) bond length is 1.95 Å. The Li(2)-O(7) bond length is 2.43 Å. There is one shorter (1.94 Å) and one longer (1.97 Å) Li(2)-O(13) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(14), one O(7), and one O(8) atom. The Fe(1)-O(1) bond length is 2.45 Å. The Fe(1)-O(10) bond length is 2.09 Å. The Fe(1)-O(14) bond length is 2.03 Å. The Fe(1)-O(7) bond length is 2.13 Å. The Fe(1)-O(8) bond length is 2.28 Å. In the second Fe site, Fe(2) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(2), one O(3), and one O(5) atom. The Fe(2)-O(11) bond length is 2.03 Å. The Fe(2)-O(2) bond length is 2.11 Å. The Fe(2)-O(3) bond length is 2.00 Å. The Fe(2)-O(5) bond length is 2.10 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-64°. The P(1)-O(1) bond length is 1.62 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.48 Å. The P(1)-O(6) bond length is 1.59 Å. In the second P site, P(2) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-64°. The P(2)-O(2) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.60 Å. The P(2)-O(7) bond length is 1.54 Å. The P(2)-O(8) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(13), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-55°. The P(3)-O(10) bond length is 1.55 Å. The P(3)-O(11) bond length is 1.57 Å. The P(3)-O(13) bond length is 1.50 Å. The P(3)-O(9) bond length is 1.63 Å. In the fourth P site, P(4) is bonded to one O(12), one O(14), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-61°. The P(4)-O(12) bond length is 1.58 Å. The P(4)-O(14) bond length is 1.51 Å. The P(4)-O(5) bond length is 1.53 Å. The P(4)-O(9) bond length is 1.62 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(1) and one O(8) atom. The H(1)-O(1) bond length is 1.04 Å. The H(1)-O(8) bond length is 1.54 Å. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(11) and one O(12) atom. The H(2)-O(11) bond length is 1.65 Å. The H(2)-O(12) bond length is 1.01 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Li(1), one Fe(1), one P(1), and one H(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(2), and one P(2) atom to form distorted edge-sharing OLi2FeP trigonal pyramids. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one P(2), and one H(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one P(3), and one H(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one P(4), and one H(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to two equivalent Li(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(4) atom.