Materials Data on BaSrLa4O8 by Materials Project

Abstract

BaSrLa4O8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.04 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.74–3.03 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of La–O bond distances ranging from 2.40–2.49 Å. In the second La3+ site, La3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of La–O bond distances ranging from 2.34–2.52 Å. In the third La3+ site, La3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of La–O bond distances ranging from 2.33–2.55 Å. In the fourth La3+ site, La3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of La–O bond distances ranging from 2.35–2.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three La3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three La3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three La3+ atoms to form a mixture of distorted corner and edge-sharing OSr2La3 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three La3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Sr2+ and three La3+ atoms to form a mixture of distorted corner and edge-sharing OSr2La3 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three La3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Sr2+ and three La3+ atoms to form a mixture of corner and edge-sharing OSr2La3 square pyramids. In the eighth O2- site, O2- is bonded to two equivalent Ba2+ and three La3+ atoms to form a mixture of corner and edge-sharing OBa2La3 square pyramids.