LiFeCAsO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent As(1)O4 tetrahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 64°. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted FeO6 octahedra that share  a cornercorner with one Li(1)O5 square pyramid, corners with four equivalent As(1)O4 tetrahedra, and  a faceface with one Li(1)O5 square pyramid. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. As(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form AsO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 45-50°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one As(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one As(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one As(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one As(1) atom.
LiFeCAsO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent As(1)O4 tetrahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 64°. The Li(1)-O(1) bond length is 2.01 Å. The Li(1)-O(2) bond length is 2.29 Å. The Li(1)-O(3) bond length is 2.23 Å. The Li(1)-O(5) bond length is 2.16 Å. The Li(1)-O(6) bond length is 2.20 Å. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted FeO6 octahedra that share  a cornercorner with one Li(1)O5 square pyramid, corners with four equivalent As(1)O4 tetrahedra, and  a faceface with one Li(1)O5 square pyramid. The Fe(1)-O(2) bond length is 2.13 Å. The Fe(1)-O(3) bond length is 2.19 Å. The Fe(1)-O(4) bond length is 1.94 Å. The Fe(1)-O(5) bond length is 2.04 Å. The Fe(1)-O(6) bond length is 1.96 Å. The Fe(1)-O(7) bond length is 1.91 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.30 Å. The C(1)-O(3) bond length is 1.29 Å. As(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form AsO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 45-50°. The As(1)-O(4) bond length is 1.70 Å. The As(1)-O(5) bond length is 1.71 Å. The As(1)-O(6) bond length is 1.73 Å. The As(1)-O(7) bond length is 1.74 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one As(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one As(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one As(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one As(1) atom.