K2LiMnCPO7 crystallizes in the monoclinic P2_1/m space group. K(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted KO7 pentagonal bipyramids that share corners with two equivalent K(1)O7 pentagonal bipyramids, corners with two equivalent P(1)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid,  an edgeedge with one K(1)O7 pentagonal bipyramid,  an edgeedge with one P(1)O4 tetrahedra, edges with two equivalent Mn(1)O5 trigonal bipyramids, and  a faceface with one K(1)O7 pentagonal bipyramid. Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(3) atom. Mn(1) is bonded to one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form MnO5 trigonal bipyramids that share corners with two equivalent K(1)O7 pentagonal bipyramids, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent K(1)O7 pentagonal bipyramids. 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(4), one O(5), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent K(1)O7 pentagonal bipyramids, corners with four equivalent Mn(1)O5 trigonal bipyramids, and edges with two equivalent K(1)O7 pentagonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent K(1), one Li(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent K(1), one Li(1), and one C(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent K(1), one Li(1), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent K(1), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent K(1), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent K(1), one Mn(1), and one P(1) atom.
K2LiMnCPO7 crystallizes in the monoclinic P2_1/m space group. K(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted KO7 pentagonal bipyramids that share corners with two equivalent K(1)O7 pentagonal bipyramids, corners with two equivalent P(1)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid,  an edgeedge with one K(1)O7 pentagonal bipyramid,  an edgeedge with one P(1)O4 tetrahedra, edges with two equivalent Mn(1)O5 trigonal bipyramids, and  a faceface with one K(1)O7 pentagonal bipyramid. The K(1)-O(1) bond length is 2.74 Å. The K(1)-O(2) bond length is 2.88 Å. The K(1)-O(3) bond length is 2.84 Å. The K(1)-O(4) bond length is 2.67 Å. The K(1)-O(5) bond length is 2.67 Å. There is one shorter (2.71 Å) and one longer (2.91 Å) K(1)-O(6) bond length. Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(3) atom. The Li(1)-O(1) bond length is 1.95 Å. The Li(1)-O(2) bond length is 1.92 Å. The Li(1)-O(3) bond length is 2.21 Å. Mn(1) is bonded to one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form MnO5 trigonal bipyramids that share corners with two equivalent K(1)O7 pentagonal bipyramids, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent K(1)O7 pentagonal bipyramids. The Mn(1)-O(3) bond length is 2.23 Å. The Mn(1)-O(4) bond length is 2.07 Å. The Mn(1)-O(5) bond length is 2.05 Å. Both Mn(1)-O(6) bond lengths are 2.30 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 1.30 Å. The C(1)-O(2) bond length is 1.29 Å. The C(1)-O(3) bond length is 1.32 Å. P(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent K(1)O7 pentagonal bipyramids, corners with four equivalent Mn(1)O5 trigonal bipyramids, and edges with two equivalent K(1)O7 pentagonal bipyramids. The P(1)-O(4) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.57 Å. Both P(1)-O(6) bond lengths are 1.56 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent K(1), one Li(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent K(1), one Li(1), and one C(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent K(1), one Li(1), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent K(1), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent K(1), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent K(1), one Mn(1), and one P(1) atom.