Materials Data on La2Cu(NF)2 by Materials Project

Abstract

La2Cu(NF)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to four equivalent N3- and four equivalent F1- atoms. All La–N bond lengths are 2.58 Å. All La–F bond lengths are 2.62 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 2.02 Å. N3- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form NLa4Cu2 octahedra that share corners with two equivalent NLa4Cu2 octahedra, corners with twelve equivalent FLa4 tetrahedra, edges with two equivalent NLa4Cu2 octahedra, edges with two equivalent FLa4 tetrahedra, and faces with four equivalent NLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded to four equivalent La3+ atoms to form FLa4 tetrahedra that share corners with twelve equivalent NLa4Cu2 octahedra, corners with four equivalent FLa4 tetrahedra, edges with two equivalent NLa4Cu2 octahedra, and edges with four equivalent FLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–67°.