Materials Data on Ce5Cu19P12 by Materials Project

Abstract

Ce5Cu19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with four equivalent CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with two equivalent CeP6 pentagonal pyramids, edges with eight CuP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. There are two shorter (2.93 Å) and four longer (3.00 Å) Ce–P bond lengths. In the second Ce3+ site, Ce3+ is bonded to six equivalent P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with twelve CuP4 tetrahedra, edges with nine CuP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. All Ce–P bond lengths are 2.91 Å. There are five inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.36–2.49 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.37–2.45 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded in a distorted single-bond geometry to five P3- atoms. There are one shorter (2.33 Å) and four longer (2.80 Å) Cu–P bond lengths. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with eight CeP6 pentagonal pyramids, corners with six CuP4 tetrahedra, edges with two equivalent CeP6 pentagonal pyramids, and edges with four equivalent CuP4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.42 Å) Cu–P bond lengths. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.22 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Cu+1.11+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Cu+1.11+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Ce3+ and five Cu+1.11+ atoms.