Materials Data on Li3AuO3 by Materials Project

Abstract

Li3AuO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.33 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. All Li–O bond lengths are 1.98 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.09 Å) Au–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Au3+ atoms to form distorted OLi4Au2 octahedra that share corners with two equivalent OLi4Au2 octahedra, corners with two equivalent OLi4Au trigonal bipyramids, an edgeedge with one OLi4Au2 octahedra, and edges with six equivalent OLi4Au trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. In the second O2- site, O2- is bonded to four Li1+ and one Au3+ atom to form distorted OLi4Au trigonal bipyramids that share a cornercorner with one OLi4Au2 octahedra, corners with six equivalent OLi4Au trigonal bipyramids, edges with three equivalent OLi4Au2 octahedra, and an edgeedge with one OLi4Au trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°.