Materials Data on La3(ReO5)2 by Materials Project

Abstract

La3(ReO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.79 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.58 Å. Re+5.50+ is bonded to six O2- atoms to form edge-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.89–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent La3+ and one Re+5.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Re+5.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Re+5.50+ atoms. In the fourth O2- site, O2- is bonded to three La3+ and one Re+5.50+ atom to form a mixture of corner and edge-sharing OLa3Re tetrahedra.