Materials Data on Yb(ErSe2)2 by Materials Project

Abstract

Yb(ErSe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Yb2+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with six equivalent ErSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with six ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.93 Å) and four longer (2.97 Å) Yb–Se bond lengths. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with six equivalent YbSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with six ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.81 Å) and four longer (2.88 Å) Er–Se bond lengths. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share edges with four equivalent YbSe6 octahedra and edges with six ErSe6 octahedra. There are four shorter (2.84 Å) and two longer (2.86 Å) Er–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Yb2+ and three Er3+ atoms to form a mixture of edge and corner-sharing SeYb2Er3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Yb2+ and three Er3+ atoms.