Materials Data on SmCo5P3 by Materials Project

Abstract

SmCo5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with ten CoP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are a spread of Sm–P bond distances ranging from 2.82–2.90 Å. There are five inequivalent Co+1.20+ sites. In the first Co+1.20+ site, Co+1.20+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.22–2.59 Å. In the second Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with thirteen CoP4 tetrahedra, edges with three equivalent SmP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.32–2.35 Å. In the third Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three equivalent SmP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.18–2.35 Å. In the fourth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with nine CoP4 tetrahedra, edges with three equivalent SmP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.31 Å) Co–P bond lengths. In the fifth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with six equivalent SmP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, an edgeedge with one SmP6 pentagonal pyramid, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.16–2.24 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sm3+ and seven Co+1.20+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sm3+ and seven Co+1.20+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sm3+ and seven Co+1.20+ atoms.