Materials Data on Sr3P14 by Materials Project

Abstract

Sr3P14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight P+0.43- atoms. There are a spread of Sr–P bond distances ranging from 3.17–3.33 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine P+0.43- atoms. There are a spread of Sr–P bond distances ranging from 3.16–3.59 Å. There are seven inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded in a see-saw-like geometry to two Sr2+ 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 second P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two Sr2+ and three P+0.43- atoms. There are one shorter (2.24 Å) and one longer (2.30 Å) P–P bond lengths. In the third P+0.43- site, P+0.43- is bonded to one Sr2+ and three P+0.43- atoms to form distorted corner-sharing PSrP3 tetrahedra. There are one shorter (2.21 Å) and one longer (2.22 Å) P–P bond lengths. In the fourth P+0.43- site, P+0.43- is bonded to three Sr2+ and two P+0.43- atoms to form PSr3P2 square pyramids that share a cornercorner with one PSr3P2 square pyramid, corners with two equivalent PSrP3 tetrahedra, corners with three equivalent PSr3P2 trigonal bipyramids, an edgeedge with one PSr3P2 square pyramid, and edges with two equivalent PSr3P2 trigonal bipyramids. The P–P bond length is 2.17 Å. In the fifth P+0.43- site, P+0.43- is bonded to three Sr2+ and two P+0.43- atoms to form PSr3P2 trigonal bipyramids that share corners with three equivalent PSr3P2 square pyramids, corners with two equivalent PSrP3 tetrahedra, corners with three equivalent PSr3P2 trigonal bipyramids, and edges with two equivalent PSr3P2 square pyramids. The P–P bond length is 2.17 Å. In the sixth P+0.43- site, P+0.43- is bonded in a 4-coordinate geometry to one Sr2+ and three P+0.43- atoms. The P–P bond length is 2.25 Å. In the seventh P+0.43- site, P+0.43- is bonded in a 3-coordinate geometry to one Sr2+ and three P+0.43- atoms.