Materials Data on Nd3Cu4(P2O)2 by Materials Project

Abstract

Nd3Cu4(P2O)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four equivalent P3- and four equivalent O2- atoms. All Nd–P bond lengths are 3.29 Å. All Nd–O bond lengths are 2.33 Å. In the second Nd3+ site, Nd3+ is bonded to eight equivalent P3- atoms to form NdP8 hexagonal bipyramids that share corners with sixteen equivalent CuP4 tetrahedra, edges with four equivalent NdP8 hexagonal bipyramids, edges with eight equivalent CuP4 tetrahedra, and faces with four equivalent NdP8 hexagonal bipyramids. All Nd–P bond lengths are 3.03 Å. Cu+1.75+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four equivalent NdP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent NdP8 hexagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.43 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 Nd3+, four equivalent Cu+1.75+, and one P3- atom. The P–P bond length is 2.23 Å. In the second P3- site, P3- is bonded in a 4-coordinate geometry to four equivalent Nd3+ and four equivalent Cu+1.75+ atoms. O2- is bonded to four equivalent Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra.