Materials Data on La3Ni4(P2O)2 by Materials Project

Abstract

La3Ni4P4O2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two La(NiP)4 sheets oriented in the (0, 0, 1) direction and two LaO sheets oriented in the (0, 0, 1) direction. In each La(NiP)4 sheet, La3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All La–P bond lengths are 3.12 Å. Ni+1.75+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.29 Å) Ni–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 Ni+1.75+, and one P3- atom. The P–P bond length is 2.61 Å. In the second P3- site, P3- is bonded in a 4-coordinate geometry to four equivalent Ni+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 2.36 Å. O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.