Materials Data on La2Pd(OF)2 by Materials Project

Abstract

La2Pd(OF)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All La–O bond lengths are 2.64 Å. All La–F bond lengths are 2.62 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.11 Å. O2- is bonded to four equivalent La2+ and two equivalent Pd2+ atoms to form distorted OLa4Pd2 octahedra that share corners with two equivalent OLa4Pd2 octahedra, corners with twelve equivalent FLa4 tetrahedra, edges with two equivalent OLa4Pd2 octahedra, edges with two equivalent FLa4 tetrahedra, and faces with four equivalent OLa4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded to four equivalent La2+ atoms to form FLa4 tetrahedra that share corners with twelve equivalent OLa4Pd2 octahedra, corners with four equivalent FLa4 tetrahedra, edges with two equivalent OLa4Pd2 octahedra, and edges with four equivalent FLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–69°.