Li3FeP2HO8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Li(2)O6 octahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. H(1) is bonded in a linear geometry to two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one P(1), and one H(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2FeP trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2FeP tetrahedra.
Li3FeP2HO8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. The Li(1)-O(1) bond length is 1.94 Å. The Li(1)-O(2) bond length is 1.98 Å. The Li(1)-O(3) bond length is 2.20 Å. The Li(1)-O(4) bond length is 1.93 Å. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. Both Li(2)-O(2) bond lengths are 2.14 Å. Both Li(2)-O(3) bond lengths are 2.07 Å. Both Li(2)-O(4) bond lengths are 2.28 Å. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Li(2)O6 octahedra. Both Fe(1)-O(1) bond lengths are 2.02 Å. Both Fe(1)-O(3) bond lengths are 2.19 Å. Both Fe(1)-O(4) bond lengths are 2.21 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.53 Å. H(1) is bonded in a linear geometry to two equivalent O(2) atoms. Both H(1)-O(2) bond lengths are 1.20 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one P(1), and one H(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2FeP trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2FeP tetrahedra.