Materials Data on Yb2MgSe4 by Materials Project

Abstract

MgYb2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.46–2.56 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Yb–Se bond distances ranging from 3.01–3.41 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.87–3.30 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and four Yb3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one Mg2+ and four Yb3+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and five Yb3+ atoms.