BaP3 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent P(1), four equivalent P(2), and four equivalent P(3) atoms. There are three inequivalent P sites. In the first P site, P(2) is bonded to four equivalent Ba(1), one P(1), and one P(3) atom to form distorted PBa4P2 octahedra that share corners with eight equivalent P(2)Ba4P2 octahedra, corners with eight equivalent P(3)Ba4P2 octahedra, corners with four equivalent P(1)Ba2P3 square pyramids, edges with two equivalent P(2)Ba4P2 octahedra, edges with three equivalent P(3)Ba4P2 octahedra, edges with three equivalent P(1)Ba2P3 square pyramids, and  a faceface with one P(3)Ba4P2 octahedra. The corner-sharing octahedral tilt angles range from 19-107°. In the second P site, P(1) is bonded to two equivalent Ba(1), one P(1), one P(2), and one P(3) atom to form distorted PBa2P3 square pyramids that share corners with four equivalent P(2)Ba4P2 octahedra, corners with six equivalent P(3)Ba4P2 octahedra, corners with two equivalent P(1)Ba2P3 square pyramids, edges with two equivalent P(3)Ba4P2 octahedra, and edges with three equivalent P(2)Ba4P2 octahedra. The corner-sharing octahedral tilt angles range from 27-142°. In the third P site, P(3) is bonded to four equivalent Ba(1), one P(1), and one P(2) atom to form distorted PBa4P2 octahedra that share corners with four equivalent P(3)Ba4P2 octahedra, corners with eight equivalent P(2)Ba4P2 octahedra, corners with six equivalent P(1)Ba2P3 square pyramids, edges with three equivalent P(2)Ba4P2 octahedra, edges with four equivalent P(3)Ba4P2 octahedra, edges with two equivalent P(1)Ba2P3 square pyramids, and  a faceface with one P(2)Ba4P2 octahedra. The corner-sharing octahedral tilt angles range from 20-107°.
BaP3 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent P(1), four equivalent P(2), and four equivalent P(3) atoms. There is one shorter (3.35 Å) and one longer (3.46 Å) Ba(1)-P(1) bond length. There are a spread of Ba(1)-P(2) bond distances ranging from 3.29-3.66 Å. There are a spread of Ba(1)-P(3) bond distances ranging from 3.39-3.58 Å. There are three inequivalent P sites. In the first P site, P(2) is bonded to four equivalent Ba(1), one P(1), and one P(3) atom to form distorted PBa4P2 octahedra that share corners with eight equivalent P(2)Ba4P2 octahedra, corners with eight equivalent P(3)Ba4P2 octahedra, corners with four equivalent P(1)Ba2P3 square pyramids, edges with two equivalent P(2)Ba4P2 octahedra, edges with three equivalent P(3)Ba4P2 octahedra, edges with three equivalent P(1)Ba2P3 square pyramids, and  a faceface with one P(3)Ba4P2 octahedra. The corner-sharing octahedral tilt angles range from 19-107°. The P(2)-P(1) bond length is 2.20 Å. The P(2)-P(3) bond length is 2.17 Å. In the second P site, P(1) is bonded to two equivalent Ba(1), one P(1), one P(2), and one P(3) atom to form distorted PBa2P3 square pyramids that share corners with four equivalent P(2)Ba4P2 octahedra, corners with six equivalent P(3)Ba4P2 octahedra, corners with two equivalent P(1)Ba2P3 square pyramids, edges with two equivalent P(3)Ba4P2 octahedra, and edges with three equivalent P(2)Ba4P2 octahedra. The corner-sharing octahedral tilt angles range from 27-142°. The P(1)-P(1) bond length is 2.23 Å. The P(1)-P(3) bond length is 2.21 Å. In the third P site, P(3) is bonded to four equivalent Ba(1), one P(1), and one P(2) atom to form distorted PBa4P2 octahedra that share corners with four equivalent P(3)Ba4P2 octahedra, corners with eight equivalent P(2)Ba4P2 octahedra, corners with six equivalent P(1)Ba2P3 square pyramids, edges with three equivalent P(2)Ba4P2 octahedra, edges with four equivalent P(3)Ba4P2 octahedra, edges with two equivalent P(1)Ba2P3 square pyramids, and  a faceface with one P(2)Ba4P2 octahedra. The corner-sharing octahedral tilt angles range from 20-107°.