Materials Data on CaP by Materials Project

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.

CaP具有源自α硼的晶体结构，结晶于六方晶系P-62m空间群。该结构为三维框架结构。体系中存在两个不等价的Ca²+位点：在第一个Ca²+位点上，Ca²+以六配位几何构型与六个P²-原子成键，存在两条较短的Ca–P键（键长为2.96 Å）与四条较长的Ca–P键（键长为3.00 Å）；在第二个Ca²+位点上，Ca²+同样以六配位几何构型与六个P²-原子成键，存在四条较短的Ca–P键（键长为2.89 Å）与两条较长的Ca–P键（键长为2.93 Å）。体系中存在两个不等价的P²-位点：在第一个P²-位点上，P²-以七配位几何构型与六个Ca²+原子及一个P²-原子成键，P–P键键长为2.25 Å；在第二个P²-位点上，P²-以七配位几何构型与六个Ca²+原子及一个P²-原子成键，P–P键键长为2.31 Å。