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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Er2Se3 by Materials Project

Er2Se3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (2.84 Å) and two longer (2.87 Å) Er–Se bond lengths. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ErSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Er–Se bond distances ranging from 2.83–2.87 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Se3 by Materials Project

Er2Se3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Er–Se bond distances ranging from 2.83–3.26 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.86 Å) and four longer (3.10 Å) Er–Se bond lengths. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Er–Se bond distances ranging from 2.86–3.21 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Er3+ atoms to form a mixture of distorted edge, corner, and face-sharing SeEr5 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Er3+ atoms. In the third Se2- site, Se2- is bonded to five Er3+ atoms to form a mixture of distorted edge, corner, and face-sharing SeEr5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Se3 by Materials Project

Er2Se3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Er3+ is bonded to seven Se2- atoms to form a mixture of distorted face, edge, and corner-sharing ErSe7 pentagonal bipyramids. There are a spread of Er–Se bond distances ranging from 2.89–3.00 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five equivalent Er3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Er3+ atoms.

36 MATERIALS SCIENCE↗