Materials Data on Ba3P14 by Materials Project

Abstract

Ba3P14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to ten P+0.43- atoms. There are a spread of Ba–P bond distances ranging from 3.33–3.77 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight P+0.43- atoms. There are a spread of Ba–P bond distances ranging from 3.31–3.44 Å. There are seven inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three P+0.43- atoms. There are a spread of P–P bond distances ranging from 2.17–2.31 Å. In the second P+0.43- site, P+0.43- is bonded in a 4-coordinate geometry to one Ba2+ and three P+0.43- atoms. There are one shorter (2.17 Å) and one longer (2.24 Å) P–P bond lengths. In the third P+0.43- site, P+0.43- is bonded in a see-saw-like geometry to two Ba2+ and two P+0.43- atoms. There are one shorter (2.16 Å) and one longer (2.20 Å) P–P bond lengths. In the fourth P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two Ba2+ and three P+0.43- atoms. In the fifth P+0.43- site, P+0.43- is bonded to one Ba2+ and three P+0.43- atoms to form distorted corner-sharing PBaP3 tetrahedra. Both P–P bond lengths are 2.21 Å. In the sixth P+0.43- site, P+0.43- is bonded to three Ba2+ and two P+0.43- atoms to form PBa3P2 trigonal bipyramids that share corners with two equivalent PBaP3 tetrahedra, corners with four PBa3P2 trigonal bipyramids, and edges with three PBa3P2 trigonal bipyramids. In the seventh P+0.43- site, P+0.43- is bonded to three Ba2+ and two P+0.43- atoms to form PBa3P2 trigonal bipyramids that share corners with two equivalent PBaP3 tetrahedra, corners with six PBa3P2 trigonal bipyramids, and edges with two equivalent PBa3P2 trigonal bipyramids.