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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrEr2O4 by Materials Project

SrEr2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.89 Å. There are two 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 50–63°. There are a spread of Er–O bond distances ranging from 2.21–2.34 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 50–63°. There are a spread of Er–O bond distances ranging from 2.24–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Er3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Er3+ atoms to form a mixture of corner and edge-sharing OSr2Er3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Er3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Er3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Er3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrEr2O4 by Materials Project

SrEr2O4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.32–2.57 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing ErO5 square pyramids. There are a spread of Er–O bond distances ranging from 2.10–2.35 Å. In the second Er3+ site, Er3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing ErO5 square pyramids. There are a spread of Er–O bond distances ranging from 2.14–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three Er3+ atoms to form corner-sharing OSrEr3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Er3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Er3+ atoms. In the fourth O2- site, O2- is bonded in a square co-planar geometry to two equivalent Sr2+ and two equivalent Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrEr2O4 by Materials Project

SrEr2O4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.28 Å) and one longer (2.33 Å) Sr–O bond lengths. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.15 Å) and four longer (2.43 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded to five O2- atoms to form distorted edge-sharing ErO5 trigonal bipyramids. There are one shorter (2.05 Å) and four longer (2.27 Å) Er–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Er3+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four Er3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Er3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Sr2+ and one Er3+ atom.

36 MATERIALS SCIENCE↗