Li2BCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. B(1) is bonded to one O(2), one O(5), and two equivalent O(4) atoms to form BO4 tetrahedra that share corners with three equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent B(1)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one B(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one B(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Li(1), one B(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to two equivalent Li(1) and one P(1) atom.
Li2BCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. The Li(1)-O(1) bond length is 1.89 Å. The Li(1)-O(2) bond length is 2.27 Å. The Li(1)-O(3) bond length is 1.99 Å. The Li(1)-O(5) bond length is 2.46 Å. The Li(1)-O(6) bond length is 1.99 Å. B(1) is bonded to one O(2), one O(5), and two equivalent O(4) atoms to form BO4 tetrahedra that share corners with three equivalent P(1)O4 tetrahedra. The B(1)-O(2) bond length is 1.49 Å. The B(1)-O(5) bond length is 1.49 Å. Both B(1)-O(4) bond lengths are 1.47 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 1.39 Å. The C(1)-O(3) bond length is 1.26 Å. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent B(1)O4 tetrahedra. The P(1)-O(5) bond length is 1.58 Å. The P(1)-O(6) bond length is 1.51 Å. Both P(1)-O(4) bond lengths are 1.54 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one B(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one B(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Li(1), one B(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to two equivalent Li(1) and one P(1) atom.