KBaBP2O8 crystallizes in the monoclinic Cc space group. K(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(7), one O(8), two equivalent O(2), and two equivalent O(3) atoms. B(1) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form BO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent K(1), one Ba(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(1), two equivalent Ba(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1), two equivalent Ba(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent K(1), one Ba(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one K(1), one B(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one K(1), one B(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(1), and one P(2) atom.
KBaBP2O8 crystallizes in the monoclinic Cc space group. K(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. The K(1)-O(2) bond length is 3.03 Å. The K(1)-O(3) bond length is 2.77 Å. The K(1)-O(5) bond length is 2.94 Å. The K(1)-O(6) bond length is 2.92 Å. There is one shorter (3.01 Å) and one longer (3.05 Å) K(1)-O(1) bond length. There is one shorter (2.74 Å) and one longer (3.01 Å) K(1)-O(4) bond length. Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(7), one O(8), two equivalent O(2), and two equivalent O(3) atoms. The Ba(1)-O(1) bond length is 2.71 Å. The Ba(1)-O(4) bond length is 2.92 Å. The Ba(1)-O(7) bond length is 2.94 Å. The Ba(1)-O(8) bond length is 2.97 Å. There is one shorter (2.75 Å) and one longer (2.97 Å) Ba(1)-O(2) bond length. There is one shorter (2.94 Å) and one longer (2.95 Å) Ba(1)-O(3) bond length. B(1) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form BO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. The B(1)-O(5) bond length is 1.46 Å. The B(1)-O(6) bond length is 1.47 Å. The B(1)-O(7) bond length is 1.48 Å. The B(1)-O(8) bond length is 1.47 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(5) bond length is 1.58 Å. The P(1)-O(6) bond length is 1.59 Å. In the second P site, P(2) is bonded to one O(3), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra. The P(2)-O(3) bond length is 1.53 Å. The P(2)-O(4) bond length is 1.51 Å. The P(2)-O(7) bond length is 1.60 Å. The P(2)-O(8) bond length is 1.59 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent K(1), one Ba(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(1), two equivalent Ba(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1), two equivalent Ba(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent K(1), one Ba(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one K(1), one B(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one K(1), one B(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(1), and one P(2) atom.