Materials Data on Sm4Cu5P7 by Materials Project

Abstract

Sm4Cu5P7 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Sm2+ is bonded in a 7-coordinate geometry to seven P+1.86- atoms. There are a spread of Sm–P bond distances ranging from 2.89–2.97 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent P+1.86- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.42 Å) Cu–P bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent P+1.86- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. All Cu–P bond lengths are 2.40 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four equivalent P+1.86- atoms. All Cu–P bond lengths are 2.68 Å. There are three inequivalent P+1.86- sites. In the first P+1.86- site, P+1.86- is bonded in a 8-coordinate geometry to four equivalent Sm2+ and four Cu1+ atoms. In the second P+1.86- site, P+1.86- is bonded in a 8-coordinate geometry to four equivalent Sm2+ and four equivalent P+1.86- atoms. All P–P bond lengths are 2.68 Å. In the third P+1.86- site, P+1.86- is bonded in a 8-coordinate geometry to four equivalent Sm2+, two equivalent Cu1+, and two equivalent P+1.86- atoms.