Materials Data on La3Cu4(P2O)2 by Materials Project

Abstract

La(CuP)4(LaO)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two La(CuP)4 sheets oriented in the (0, 0, 1) direction and two LaO sheets oriented in the (0, 0, 1) direction. In each La(CuP)4 sheet, La3+ is bonded to eight equivalent P3- atoms to form LaP8 hexagonal bipyramids that share corners with sixteen equivalent CuP4 tetrahedra, edges with four equivalent LaP8 hexagonal bipyramids, edges with eight equivalent CuP4 tetrahedra, and faces with four equivalent LaP8 hexagonal bipyramids. All La–P bond lengths are 3.08 Å. Cu+1.75+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four equivalent LaP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent LaP8 hexagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.47 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 La3+, four equivalent Cu+1.75+, and one P3- atom. The P–P bond length is 2.26 Å. In the second P3- site, P3- is bonded in a 4-coordinate geometry to four equivalent Cu+1.75+ atoms. In each LaO sheet, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.37 Å. O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.