Materials Data on La2ReO5 by Materials Project

Abstract

La2ReO5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.60 Å. Re4+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with sixteen equivalent OLa3Re tetrahedra and edges with six OLa4 tetrahedra. In the second O2- site, O2- is bonded to three equivalent La3+ and one Re4+ atom to form a mixture of distorted edge and corner-sharing OLa3Re tetrahedra.