Materials Data on La4Au2O9 by Materials Project

Abstract

La4Au2O9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing LaO7 pentagonal bipyramids. There are a spread of La–O bond distances ranging from 2.42–2.58 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing LaO7 pentagonal bipyramids. There are a spread of La–O bond distances ranging from 2.41–2.69 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.02–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing OLa3Au trigonal pyramids. In the second O2- site, O2- is bonded to three La3+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing OLa3Au tetrahedra. In the third O2- site, O2- is bonded to three La3+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing OLa3Au trigonal pyramids. In the fourth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the fifth O2- site, O2- is bonded to three La3+ and one Au3+ atom to form distorted OLa3Au tetrahedra that share corners with four OLa4 tetrahedra, corners with nine OLa3Au trigonal pyramids, edges with three OLa3Au tetrahedra, and an edgeedge with one OLa3Au trigonal pyramid.