LiFeP(H6O5)2 crystallizes in the orthorhombic Pmn2_1 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(6) and two equivalent O(7) atoms. Fe(1) is bonded in an octahedral geometry to one O(3), one O(4), two equivalent O(6), and two equivalent O(7) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(5) atoms. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(2) and one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(3) and one O(5) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one O(5) and one O(7) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to one O(1) and one O(7) atom. In the sixth H site, H(6) is bonded in a linear geometry to one O(2) and one O(6) atom. In the seventh H site, H(7) is bonded in a distorted linear geometry to one O(5) and one O(6) atom. There are seven inequivalent O sites. In the first O site, O(3) is bonded in a distorted water-like geometry to one Fe(1) and two equivalent H(3) atoms. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one H(1), and one H(2) atom. In the third O site, O(5) is bonded to one P(1), one H(3), one H(4), and one H(7) atom to form distorted corner-sharing OPH3 tetrahedra. In the fourth O site, O(7) is bonded in a distorted water-like geometry to one Li(1), one Fe(1), one H(4), and one H(5) atom. In the fifth O site, O(6) is bonded in a distorted water-like geometry to one Li(1), one Fe(1), one H(6), and one H(7) atom. In the sixth O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one P(1) and two equivalent H(5) atoms. In the seventh O site, O(2) is bonded to one P(1), one H(1), and two equivalent H(6) atoms to form distorted corner-sharing OPH3 trigonal pyramids.
LiFeP(H6O5)2 crystallizes in the orthorhombic Pmn2_1 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(6) and two equivalent O(7) atoms. Both Li(1)-O(6) bond lengths are 2.07 Å. Both Li(1)-O(7) bond lengths are 2.51 Å. Fe(1) is bonded in an octahedral geometry to one O(3), one O(4), two equivalent O(6), and two equivalent O(7) atoms. The Fe(1)-O(3) bond length is 2.25 Å. The Fe(1)-O(4) bond length is 2.11 Å. Both Fe(1)-O(6) bond lengths are 2.17 Å. Both Fe(1)-O(7) bond lengths are 2.19 Å. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(5) atoms. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.57 Å. Both P(1)-O(5) bond lengths are 1.56 Å. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(2) and one O(4) atom. The H(1)-O(2) bond length is 1.68 Å. The H(1)-O(4) bond length is 1.00 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. The H(2)-O(4) bond length is 1.00 Å. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(3) and one O(5) atom. The H(3)-O(3) bond length is 1.01 Å. The H(3)-O(5) bond length is 1.63 Å. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one O(5) and one O(7) atom. The H(4)-O(5) bond length is 1.63 Å. The H(4)-O(7) bond length is 1.01 Å. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to one O(1) and one O(7) atom. The H(5)-O(1) bond length is 1.66 Å. The H(5)-O(7) bond length is 1.02 Å. In the sixth H site, H(6) is bonded in a linear geometry to one O(2) and one O(6) atom. The H(6)-O(2) bond length is 1.56 Å. The H(6)-O(6) bond length is 1.02 Å. In the seventh H site, H(7) is bonded in a distorted linear geometry to one O(5) and one O(6) atom. The H(7)-O(5) bond length is 1.60 Å. The H(7)-O(6) bond length is 1.01 Å. There are seven inequivalent O sites. In the first O site, O(3) is bonded in a distorted water-like geometry to one Fe(1) and two equivalent H(3) atoms. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one H(1), and one H(2) atom. In the third O site, O(5) is bonded to one P(1), one H(3), one H(4), and one H(7) atom to form distorted corner-sharing OPH3 tetrahedra. In the fourth O site, O(7) is bonded in a distorted water-like geometry to one Li(1), one Fe(1), one H(4), and one H(5) atom. In the fifth O site, O(6) is bonded in a distorted water-like geometry to one Li(1), one Fe(1), one H(6), and one H(7) atom. In the sixth O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one P(1) and two equivalent H(5) atoms. In the seventh O site, O(2) is bonded to one P(1), one H(1), and two equivalent H(6) atoms to form distorted corner-sharing OPH3 trigonal pyramids.