Materials Data on LiPd5O6 by Materials Project

Abstract

LiPd5O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with two equivalent PdO6 octahedra and edges with eight PdO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are four shorter (2.32 Å) and two longer (2.62 Å) Li–O bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to six O atoms to form PdO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent PdO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent PdO6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are four shorter (2.17 Å) and two longer (2.29 Å) Pd–O bond lengths. In the second Pd site, Pd is bonded to six O atoms to form distorted PdO6 octahedra that share corners with two equivalent PdO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with five PdO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Pd–O bond distances ranging from 2.05–2.41 Å. In the third Pd site, Pd is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.08 Å) and two longer (2.13 Å) Pd–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to one Li and five Pd atoms to form distorted OLiPd5 octahedra that share corners with two equivalent OLiPd5 octahedra, corners with eight equivalent OLiPd4 square pyramids, edges with two equivalent OLiPd5 octahedra, and edges with six equivalent OLiPd4 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to one Li and four Pd atoms to form distorted OLiPd4 square pyramids that share corners with four equivalent OLiPd5 octahedra, corners with five equivalent OLiPd4 square pyramids, edges with three equivalent OLiPd5 octahedra, and edges with four equivalent OLiPd4 square pyramids. The corner-sharing octahedra tilt angles range from 14–84°.