Materials Data on CaP by Materials Project

Abstract

CaP is alpha boron-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six P2- atoms. There are two shorter (2.96 Å) and four longer (3.00 Å) Ca–P bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six P2- atoms. There are four shorter (2.89 Å) and two longer (2.93 Å) Ca–P bond lengths. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 7-coordinate geometry to six Ca2+ and one P2- atom. The P–P bond length is 2.25 Å. In the second P2- site, P2- is bonded in a 7-coordinate geometry to six Ca2+ and one P2- atom. The P–P bond length is 2.31 Å.