Materials Data on CsP7 by Materials Project

Abstract

CsP7 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten P+0.14- atoms. There are a spread of Cs–P bond distances ranging from 3.72–4.10 Å. There are seven inequivalent P+0.14- sites. In the first P+0.14- site, P+0.14- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three P+0.14- atoms. There are one shorter (2.22 Å) and two longer (2.25 Å) P–P bond lengths. In the second P+0.14- site, P+0.14- is bonded in a distorted see-saw-like geometry to one Cs1+ and three P+0.14- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) P–P bond lengths. In the third P+0.14- site, P+0.14- is bonded in a distorted trigonal non-coplanar geometry to three P+0.14- atoms. There are one shorter (2.15 Å) and one longer (2.22 Å) P–P bond lengths. In the fourth P+0.14- site, P+0.14- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three P+0.14- atoms. There are one shorter (2.14 Å) and one longer (2.25 Å) P–P bond lengths. In the fifth P+0.14- site, P+0.14- is bonded to two equivalent Cs1+ and two P+0.14- atoms to form corner-sharing PCs2P2 tetrahedra. In the sixth P+0.14- site, P+0.14- is bonded in a distorted see-saw-like geometry to one Cs1+ and three P+0.14- atoms. In the seventh P+0.14- site, P+0.14- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three P+0.14- atoms.