Materials Data on La3RuO7 by Materials Project

Abstract

La3RuO7 crystallizes in the monoclinic P2_1/c 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 2.36–2.65 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 2.34–2.81 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 2.39–2.70 Å. Ru5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.95–2.08 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with two equivalent OLa3Ru tetrahedra and edges with two equivalent OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru5+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Ru5+ atom. In the sixth O2- site, O2- is bonded to three La3+ and one Ru5+ atom to form distorted corner-sharing OLa3Ru tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ru5+ atom.