Materials Data on Ca2PI by Materials Project

Abstract

Ca2PI crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to three equivalent P3- and two equivalent I1- atoms. There are two shorter (2.84 Å) and one longer (2.85 Å) Ca–P bond lengths. There are one shorter (3.33 Å) and one longer (3.40 Å) Ca–I bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to three equivalent P3- and three equivalent I1- atoms. There are two shorter (2.85 Å) and one longer (2.86 Å) Ca–P bond lengths. There are a spread of Ca–I bond distances ranging from 3.37–3.66 Å. P3- is bonded to six Ca2+ atoms to form edge-sharing PCa6 octahedra. I1- is bonded in a 5-coordinate geometry to five Ca2+ atoms.