Materials Data on Ce3Cu4(P2O)2 by Materials Project

Abstract

Ce3Cu4(P2O)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four equivalent P3- and four equivalent O2- atoms. All Ce–P bond lengths are 3.12 Å. All Ce–O bond lengths are 2.33 Å. In the second Ce3+ site, Ce3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Ce–P bond lengths are 3.00 Å. Cu+1.75+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.41 Å) Cu–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Cu+1.75+, and one P3- atom. The P–P bond length is 2.41 Å. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Cu+1.75+ atoms. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.