Materials Data on La2Se3 by Materials Project

Abstract

La2Se3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.01–3.38 Å. In the second La3+ site, La3+ is bonded to eight Se2- atoms to form a mixture of distorted corner, edge, and face-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.04–3.21 Å. In the third La3+ site, La3+ is bonded to eight Se2- atoms to form a mixture of distorted corner, edge, and face-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.29 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five La3+ atoms to form a mixture of distorted corner, edge, and face-sharing SeLa5 square pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the third Se2- site, Se2- is bonded to five La3+ atoms to form a mixture of distorted corner, edge, and face-sharing SeLa5 square pyramids.