Materials Data on LaCu4P3 by Materials Project

Abstract

LaCu4P3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to nine P3- atoms. There are a spread of La–P bond distances ranging from 3.06–3.36 Å. Cu+1.50+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.40–2.45 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Cu+1.50+, and one P3- atom. The P–P bond length is 2.27 Å. In the second P3- site, P3- is bonded in a distorted body-centered cubic geometry to one La3+ and eight equivalent Cu+1.50+ atoms.