Materials Data on La(ErSe2)2 by Materials Project

Abstract

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.