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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Er2SO2 by Materials Project

Er2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Er3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Er–S bond lengths are 2.86 Å. There are three shorter (2.25 Å) and one longer (2.28 Å) Er–O bond lengths. S2- is bonded to six equivalent Er3+ atoms to form distorted SEr6 octahedra that share corners with twelve equivalent OEr4 tetrahedra, edges with six equivalent SEr6 octahedra, and edges with six equivalent OEr4 tetrahedra. O2- is bonded to four equivalent Er3+ atoms to form OEr4 tetrahedra that share corners with six equivalent SEr6 octahedra, corners with six equivalent OEr4 tetrahedra, edges with three equivalent SEr6 octahedra, and edges with three equivalent OEr4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2S2O by Materials Project

Er2S2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of Er–S bond distances ranging from 2.72–2.93 Å. The Er–O bond length is 2.23 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to three S2- and three equivalent O2- atoms. There are a spread of Er–S bond distances ranging from 2.76–2.93 Å. There are two shorter (2.24 Å) and one longer (2.27 Å) Er–O bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Er3+ atoms. O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2(SO4)3 by Materials Project

Er2(SO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.20–2.24 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 6–33°. All S–O bond lengths are 1.48 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 15–26°. All S–O bond lengths are 1.48 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Er3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one S6+ atom.

36 MATERIALS SCIENCE↗