Materials Data on La8Ru4O21 by Materials Project

Abstract

La8Ru4O21 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three 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 2.37–2.80 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.88 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.94 Å. There are two inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ru–O bond distances ranging from 1.95–2.06 Å. In the second Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is three shorter (1.98 Å) and three longer (2.01 Å) Ru–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Ru+4.50+ atom to form a mixture of distorted edge and corner-sharing OLa3Ru tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru+4.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four La3+ and one Ru+4.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ru+4.50+ atoms. In the fifth O2- site, O2- is bonded to three La3+ and one Ru+4.50+ atom to form a mixture of distorted edge and corner-sharing OLa3Ru tetrahedra.