Materials Data on La3ReO8 by Materials Project

Abstract

La3ReO8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.69 Å. In the second 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 2.48–2.85 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.68 Å. Re7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.84–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one Re7+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Re7+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Re7+ atom. In the fifth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Re7+ atom.