CaPSe3 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent Se(1), three equivalent Se(2), and three equivalent Se(3) atoms. P(1) is bonded in a distorted tetrahedral geometry to one P(1), one Se(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted T-shaped geometry to two equivalent Ca(1) and one P(1) atom. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one P(1) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one P(1) atom.
CaPSe3 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent Se(1), three equivalent Se(2), and three equivalent Se(3) atoms. There is one shorter (3.02 Å) and one longer (3.04 Å) Ca(1)-Se(1) bond length. There are a spread of Ca(1)-Se(2) bond distances ranging from 3.16-3.34 Å. There are a spread of Ca(1)-Se(3) bond distances ranging from 3.07-3.37 Å. P(1) is bonded in a distorted tetrahedral geometry to one P(1), one Se(1), one Se(2), and one Se(3) atom. The P(1)-P(1) bond length is 2.23 Å. The P(1)-Se(1) bond length is 2.18 Å. The P(1)-Se(2) bond length is 2.19 Å. The P(1)-Se(3) bond length is 2.18 Å. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted T-shaped geometry to two equivalent Ca(1) and one P(1) atom. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one P(1) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one P(1) atom.