BaCuPO4Cl crystallizes in the orthorhombic P2_12_12_1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), two equivalent O(4), and three equivalent Cl(1) atoms. Cu(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one Cl(1) atom. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Cu(1), and one P(1) atom. Cl(1) is bonded in a rectangular see-saw-like geometry to three equivalent Ba(1) and one Cu(1) atom.
BaCuPO4Cl crystallizes in the orthorhombic P2_12_12_1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), two equivalent O(4), and three equivalent Cl(1) atoms. The Ba(1)-O(2) bond length is 2.72 Å. There is one shorter (2.99 Å) and one longer (3.20 Å) Ba(1)-O(1) bond length. There is one shorter (2.80 Å) and one longer (2.89 Å) Ba(1)-O(3) bond length. There is one shorter (2.81 Å) and one longer (3.00 Å) Ba(1)-O(4) bond length. There are a spread of Ba(1)-Cl(1) bond distances ranging from 3.15-3.27 Å. Cu(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one Cl(1) atom. The Cu(1)-O(1) bond length is 1.98 Å. The Cu(1)-O(2) bond length is 2.00 Å. The Cu(1)-O(3) bond length is 2.10 Å. The Cu(1)-O(4) bond length is 2.00 Å. The Cu(1)-Cl(1) bond length is 2.84 Å. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(4) bond length is 1.56 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Cu(1), and one P(1) atom. Cl(1) is bonded in a rectangular see-saw-like geometry to three equivalent Ba(1) and one Cu(1) atom.