Materials Data on Ca5P3CO12 by Materials Project
Ca5(PO4)3C crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of two methane molecules and one Ca5(PO4)3 framework. In the Ca5(PO4)3 framework, there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.85 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.91 Å. P4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P4+ atom.