Li3Fe2P4HO14 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(2), one O(6), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a distorted octahedral geometry to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms. Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(7) atom. In the second P site, P(2) is bonded in a distorted tetrahedral geometry to one O(2), one O(3), one O(4), and one O(6) atom. H(1) is bonded in a linear geometry to two equivalent O(5) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Fe(1), and one P(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(1), one P(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(2), one P(1), and one H(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Li(2), one Fe(1), and one P(1) atom.
Li3Fe2P4HO14 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(2), one O(6), and two equivalent O(3) atoms. The Li(1)-O(2) bond length is 1.76 Å. The Li(1)-O(6) bond length is 2.33 Å. There is one shorter (2.15 Å) and one longer (2.46 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) is bonded in a distorted octahedral geometry to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms. Both Li(2)-O(1) bond lengths are 2.51 Å. Both Li(2)-O(5) bond lengths are 2.51 Å. Both Li(2)-O(7) bond lengths are 2.00 Å. Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. The Fe(1)-O(1) bond length is 1.74 Å. The Fe(1)-O(2) bond length is 2.66 Å. The Fe(1)-O(3) bond length is 2.19 Å. The Fe(1)-O(4) bond length is 2.55 Å. The Fe(1)-O(6) bond length is 2.03 Å. The Fe(1)-O(7) bond length is 2.53 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(7) atom. The P(1)-O(1) bond length is 1.50 Å. The P(1)-O(4) bond length is 1.73 Å. The P(1)-O(5) bond length is 1.57 Å. The P(1)-O(7) bond length is 1.62 Å. In the second P site, P(2) is bonded in a distorted tetrahedral geometry to one O(2), one O(3), one O(4), and one O(6) atom. The P(2)-O(2) bond length is 1.46 Å. The P(2)-O(3) bond length is 1.49 Å. The P(2)-O(4) bond length is 1.78 Å. The P(2)-O(6) bond length is 1.69 Å. H(1) is bonded in a linear geometry to two equivalent O(5) atoms. Both H(1)-O(5) bond lengths are 1.09 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Fe(1), and one P(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(1), one P(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(2), one P(1), and one H(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Li(2), one Fe(1), and one P(1) atom.