Materials Data on Eu(ErSe2)2 by Materials Project

Abstract

EuEr2Se4 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 Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Er–Se bond distances ranging from 2.79–2.87 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Er–Se bond distances ranging from 2.81–2.88 Å. Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Eu–Se bond distances ranging from 3.18–3.42 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Er3+ and two equivalent Eu2+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Er3+ and two equivalent Eu2+ atoms to form distorted edge-sharing SeEu2Er3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Er3+ and two equivalent Eu2+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Er3+ and two equivalent Eu2+ atoms.