Materials Data on CaPSe3 by Materials Project
CaPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ca–Se bond distances ranging from 3.04–3.38 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. All P–Se bond lengths are 2.21 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one P4+ atom.
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