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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ErInO3 by Materials Project

ErInO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.20–2.65 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of In–O bond distances ranging from 2.16–2.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Er3+ and two equivalent In3+ atoms to form distorted corner-sharing OEr2In2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErInO3 by Materials Project

ErInO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are six shorter (2.33 Å) and one longer (2.48 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.26–2.42 Å. In3+ is bonded to five O2- atoms to form corner-sharing InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.11–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Er3+ and one In3+ atom to form a mixture of corner and edge-sharing OEr3In tetrahedra. In the second O2- site, O2- is bonded to three Er3+ and one In3+ atom to form a mixture of distorted corner and edge-sharing OEr3In tetrahedra. In the third O2- site, O2- is bonded to one Er3+ and three equivalent In3+ atoms to form distorted OErIn3 tetrahedra that share corners with twelve OErIn3 tetrahedra and edges with three equivalent OEr3In tetrahedra. In the fourth O2- site, O2- is bonded to one Er3+ and three equivalent In3+ atoms to form OErIn3 tetrahedra that share corners with twelve OErIn3 tetrahedra and edges with three equivalent OEr3In tetrahedra.

36 MATERIALS SCIENCE↗