KBaPO4 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 10-coordinate geometry to one O(2), three equivalent O(1), and six equivalent O(3) atoms. Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent O(3) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent K(1), two equivalent 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), three equivalent Ba(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent K(1), two equivalent Ba(1), and one P(1) atom.
KBaPO4 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 10-coordinate geometry to one O(2), three equivalent O(1), and six equivalent O(3) atoms. The K(1)-O(2) bond length is 2.90 Å. There are two shorter (2.86 Å) and one longer (3.13 Å) K(1)-O(1) bond length. There are a spread of K(1)-O(3) bond distances ranging from 2.87-3.13 Å. Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent O(3) atoms. There is one shorter (2.75 Å) and one longer (2.84 Å) Ba(1)-O(1) bond length. There is one shorter (2.81 Å) and two longer (3.05 Å) Ba(1)-O(2) bond lengths. There are two shorter (2.71 Å) and two longer (2.79 Å) Ba(1)-O(3) bond lengths. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.55 Å. Both P(1)-O(3) bond lengths are 1.54 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent K(1), two equivalent 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), three equivalent Ba(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent K(1), two equivalent Ba(1), and one P(1) atom.