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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaErSe2 by Materials Project

ErLaSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded to six equivalent Se atoms to form ErSe6 octahedra that share corners with six equivalent LaSe6 octahedra, edges with six equivalent ErSe6 octahedra, and edges with six equivalent LaSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Er–Se bond lengths are 2.85 Å. La is bonded to six equivalent Se atoms to form LaSe6 octahedra that share corners with six equivalent ErSe6 octahedra, edges with six equivalent ErSe6 octahedra, and edges with six equivalent LaSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All La–Se bond lengths are 3.06 Å. Se is bonded to three equivalent Er and three equivalent La atoms to form a mixture of corner and edge-sharing SeLa3Er3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(ErSe2)2 by Materials Project

La(ErSe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Er3+ is bonded to eight equivalent Se2- atoms to form distorted ErSe8 hexagonal bipyramids that share corners with four equivalent ErSe8 hexagonal bipyramids, corners with four equivalent LaSe8 hexagonal bipyramids, edges with four equivalent ErSe8 hexagonal bipyramids, faces with four equivalent ErSe8 hexagonal bipyramids, and faces with four equivalent LaSe8 hexagonal bipyramids. There are a spread of Er–Se bond distances ranging from 2.87–3.22 Å. La2+ is bonded to eight equivalent Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight equivalent ErSe8 hexagonal bipyramids, edges with four equivalent LaSe8 hexagonal bipyramids, and faces with eight equivalent ErSe8 hexagonal bipyramids. There are four shorter (3.00 Å) and four longer (3.17 Å) La–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to four equivalent Er3+ and two equivalent La2+ atoms.

36 MATERIALS SCIENCE↗