Materials Data on Cd4P2Br3 by Materials Project

Abstract

Cd4P2Br3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to two P+2.50- and two equivalent Br1- atoms. There are one shorter (2.51 Å) and one longer (2.55 Å) Cd–P bond lengths. There are one shorter (2.91 Å) and one longer (3.03 Å) Cd–Br bond lengths. In the second Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to one P+2.50- and three equivalent Br1- atoms. The Cd–P bond length is 2.50 Å. All Cd–Br bond lengths are 2.78 Å. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded to four Cd2+ atoms to form corner-sharing PCd4 trigonal pyramids. In the second P+2.50- site, P+2.50- is bonded to three equivalent Cd2+ and one P+2.50- atom to form corner-sharing PCd3P tetrahedra. The P–P bond length is 2.20 Å. Br1- is bonded in a distorted trigonal non-coplanar geometry to three Cd2+ atoms.