Materials Data on Ca(B2Pt3)2 by Materials Project

Abstract

Ca(Pt3B2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to twelve Pt+1.33- atoms to form edge-sharing CaPt12 cuboctahedra. There are eight shorter (3.34 Å) and four longer (3.35 Å) Ca–Pt bond lengths. There are two inequivalent Pt+1.33- sites. In the first Pt+1.33- site, Pt+1.33- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and four B+1.50+ atoms. There are a spread of Pt–B bond distances ranging from 2.16–2.34 Å. In the second Pt+1.33- site, Pt+1.33- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and four B+1.50+ atoms. There are a spread of Pt–B bond distances ranging from 2.16–2.34 Å. There are two inequivalent B+1.50+ sites. In the first B+1.50+ site, B+1.50+ is bonded in a 6-coordinate geometry to six Pt+1.33- atoms. In the second B+1.50+ site, B+1.50+ is bonded in a 6-coordinate geometry to six Pt+1.33- atoms.