Materials Data on Cu4SnP10 by Materials Project

Abstract

Cu4SnP10 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four P+0.60- atoms to form CuP4 tetrahedra that share corners with twelve PCuSnP2 tetrahedra. All Cu–P bond lengths are 2.27 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three P+0.60- atoms. All Cu–P bond lengths are 2.26 Å. Sn2+ is bonded in a distorted T-shaped geometry to three equivalent P+0.60- atoms. All Sn–P bond lengths are 2.75 Å. There are four inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded to two equivalent Cu1+ and two P+0.60- atoms to form PCu2P2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with eight PCuSnP2 tetrahedra. Both P–P bond lengths are 2.19 Å. In the second P+0.60- site, P+0.60- is bonded to one Cu1+ and three equivalent P+0.60- atoms to form corner-sharing PCuP3 tetrahedra. In the third P+0.60- site, P+0.60- is bonded to one Cu1+ and three P+0.60- atoms to form corner-sharing PCuP3 tetrahedra. Both P–P bond lengths are 2.20 Å. In the fourth P+0.60- site, P+0.60- is bonded to one Cu1+, one Sn2+, and two equivalent P+0.60- atoms to form distorted PCuSnP2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with eight PCuSnP2 tetrahedra.