CaP3 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 8-coordinate geometry to one P(2), three equivalent P(1), and four equivalent P(3) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded to three equivalent Ca(1), one P(1), and one P(2) atom to form distorted PCa3P2 trigonal bipyramids that share corners with five equivalent P(2)CaP3 tetrahedra, corners with two equivalent P(1)Ca3P2 trigonal bipyramids, and edges with two equivalent P(1)Ca3P2 trigonal bipyramids. In the second P site, P(2) is bonded to one Ca(1), one P(1), one P(2), and one P(3) atom to form distorted corner-sharing PCaP3 tetrahedra. In the third P site, P(3) is bonded in a 6-coordinate geometry to four equivalent Ca(1), one P(2), and one P(3) atom.
CaP3 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 8-coordinate geometry to one P(2), three equivalent P(1), and four equivalent P(3) atoms. The Ca(1)-P(2) bond length is 3.04 Å. There are a spread of Ca(1)-P(1) bond distances ranging from 2.94-3.07 Å. There are a spread of Ca(1)-P(3) bond distances ranging from 2.91-3.28 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to three equivalent Ca(1), one P(1), and one P(2) atom to form distorted PCa3P2 trigonal bipyramids that share corners with five equivalent P(2)CaP3 tetrahedra, corners with two equivalent P(1)Ca3P2 trigonal bipyramids, and edges with two equivalent P(1)Ca3P2 trigonal bipyramids. The P(1)-P(1) bond length is 2.22 Å. The P(1)-P(2) bond length is 2.17 Å. In the second P site, P(2) is bonded to one Ca(1), one P(1), one P(2), and one P(3) atom to form distorted corner-sharing PCaP3 tetrahedra. The P(2)-P(2) bond length is 2.24 Å. The P(2)-P(3) bond length is 2.19 Å. In the third P site, P(3) is bonded in a 6-coordinate geometry to four equivalent Ca(1), one P(2), and one P(3) atom. The P(3)-P(3) bond length is 2.21 Å.