Materials Data on BaP8 by Materials Project

Abstract

BaP8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven P+0.25- atoms. There are a spread of Ba–P bond distances ranging from 3.27–3.60 Å. There are eight inequivalent P+0.25- sites. In the first P+0.25- site, P+0.25- is bonded to one Ba2+ and three P+0.25- atoms to form a mixture of edge and corner-sharing PBaP3 trigonal pyramids. There are one shorter (2.18 Å) and two longer (2.24 Å) P–P bond lengths. In the second P+0.25- site, P+0.25- is bonded to one Ba2+ and three P+0.25- atoms to form distorted corner-sharing PBaP3 trigonal pyramids. There are a spread of P–P bond distances ranging from 2.19–2.25 Å. In the third P+0.25- site, P+0.25- is bonded to one Ba2+ and three P+0.25- atoms to form corner-sharing PBaP3 tetrahedra. There are one shorter (2.19 Å) and one longer (2.30 Å) P–P bond lengths. In the fourth P+0.25- site, P+0.25- is bonded to one Ba2+ and three P+0.25- atoms to form corner-sharing PBaP3 tetrahedra. There are one shorter (2.23 Å) and one longer (2.29 Å) P–P bond lengths. In the fifth P+0.25- site, P+0.25- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two P+0.25- atoms. The P–P bond length is 2.22 Å. In the sixth P+0.25- site, P+0.25- is bonded in a rectangular see-saw-like geometry to one Ba2+ and three P+0.25- atoms. The P–P bond length is 2.24 Å. In the seventh P+0.25- site, P+0.25- is bonded to two equivalent Ba2+ and two P+0.25- atoms to form PBa2P2 tetrahedra that share corners with five PBaP3 tetrahedra, corners with eight PBaP3 trigonal pyramids, and an edgeedge with one PBa2P2 tetrahedra. In the eighth P+0.25- site, P+0.25- is bonded to one Ba2+ and three P+0.25- atoms to form a mixture of edge and corner-sharing PBaP3 trigonal pyramids.