Li2CBiPO7 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded in a distorted trigonal non-coplanar geometry to one O(2), one O(4), and one O(7) atom. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. Bi(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted BiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-66°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Li(1), one C(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one C(1) and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Bi(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Bi(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Bi(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Bi(1), and one P(1) atom.
Li2CBiPO7 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(4), and one O(5) atom. The Li(1)-O(1) bond length is 1.93 Å. The Li(1)-O(2) bond length is 1.97 Å. The Li(1)-O(4) bond length is 2.54 Å. The Li(1)-O(5) bond length is 2.14 Å. In the second Li site, Li(2) is bonded in a distorted trigonal non-coplanar geometry to one O(2), one O(4), and one O(7) atom. The Li(2)-O(2) bond length is 1.90 Å. The Li(2)-O(4) bond length is 1.96 Å. The Li(2)-O(7) bond length is 1.93 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 1.31 Å. The C(1)-O(2) bond length is 1.28 Å. The C(1)-O(3) bond length is 1.31 Å. Bi(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted BiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. The Bi(1)-O(1) bond length is 2.47 Å. The Bi(1)-O(3) bond length is 2.38 Å. The Bi(1)-O(4) bond length is 2.41 Å. The Bi(1)-O(5) bond length is 2.33 Å. The Bi(1)-O(6) bond length is 2.44 Å. The Bi(1)-O(7) bond length is 2.36 Å. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-66°. The P(1)-O(4) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.56 Å. The P(1)-O(6) bond length is 1.55 Å. The P(1)-O(7) bond length is 1.56 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 Li(1), one C(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one C(1) and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Bi(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Bi(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Bi(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Bi(1), and one P(1) atom.