LiFeP2O7 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 linear geometry to two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a linear geometry to two equivalent O(6) 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(2), one O(5), and one O(6) atom. In the second P site, P(2) is bonded in a distorted tetrahedral geometry to one O(3), one O(4), one O(5), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom.
LiFeP2O7 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 linear geometry to two equivalent O(4) atoms. Both Li(1)-O(4) bond lengths are 2.42 Å. In the second Li site, Li(2) is bonded in a linear geometry to two equivalent O(6) atoms. Both Li(2)-O(6) bond lengths are 2.19 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 1.79 Å. The Fe(1)-O(2) bond length is 2.55 Å. The Fe(1)-O(3) bond length is 1.95 Å. The Fe(1)-O(4) bond length is 2.09 Å. The Fe(1)-O(6) bond length is 2.39 Å. The Fe(1)-O(7) bond length is 1.99 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(2), one O(5), and one O(6) atom. The P(1)-O(1) bond length is 1.17 Å. The P(1)-O(2) bond length is 1.65 Å. The P(1)-O(5) bond length is 1.60 Å. The P(1)-O(6) bond length is 1.98 Å. In the second P site, P(2) is bonded in a distorted tetrahedral geometry to one O(3), one O(4), one O(5), and one O(7) atom. The P(2)-O(3) bond length is 1.32 Å. The P(2)-O(4) bond length is 1.74 Å. The P(2)-O(5) bond length is 2.12 Å. The P(2)-O(7) bond length is 1.25 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom.