Materials Data on BaSrEr4O8 by Materials Project

Abstract

BaSrEr4O8 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 2.73–2.90 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.95 Å. There are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Er–O bond distances ranging from 2.24–2.35 Å. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Er–O bond distances ranging from 2.21–2.35 Å. In the third Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Er–O bond distances ranging from 2.21–2.33 Å. In the fourth Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Er–O bond distances ranging from 2.25–2.36 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Er3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Er3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Er3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Er3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Sr2+ and three Er3+ atoms to form a mixture of corner and edge-sharing OSr2Er3 square pyramids. In the sixth O2- site, O2- is bonded to two equivalent Ba2+ and three Er3+ atoms to form distorted edge-sharing OBa2Er3 square pyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Er3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Er3+ atoms.