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DOE OSTI2020

Materials Data on Eu(ErS2)2 by Materials Project

Eu(ErS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Er3+ is bonded to eight equivalent S2- atoms to form distorted ErS8 hexagonal bipyramids that share corners with four equivalent ErS8 hexagonal bipyramids, corners with four equivalent EuS8 hexagonal bipyramids, edges with four equivalent ErS8 hexagonal bipyramids, faces with four equivalent ErS8 hexagonal bipyramids, and faces with four equivalent EuS8 hexagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.73–3.05 Å. Eu2+ is bonded to eight equivalent S2- atoms to form distorted EuS8 hexagonal bipyramids that share corners with eight equivalent ErS8 hexagonal bipyramids, edges with four equivalent EuS8 hexagonal bipyramids, and faces with eight equivalent ErS8 hexagonal bipyramids. There are four shorter (2.88 Å) and four longer (3.05 Å) Eu–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Er3+ and two equivalent Eu2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Eu(ErS2)2 by Materials Project

Eu(ErS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Er–S bond distances ranging from 2.66–2.75 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Er–S bond distances ranging from 2.69–2.74 Å. Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 3.04–3.29 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Eu2+ atoms to form a mixture of distorted edge and corner-sharing SEu2Er3 square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two equivalent Eu2+ atoms. In the third S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Eu2+ atoms to form a mixture of distorted edge and corner-sharing SEu2Er3 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two equivalent Eu2+ atoms.

36 MATERIALS SCIENCE↗