Materials Data on Yb(YSe2)2 by Materials Project

Abstract

Yb(YSe2)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 YSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with six YSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are two shorter (2.94 Å) and four longer (2.98 Å) Yb–Se bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with six equivalent YbSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with six YSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are two shorter (2.84 Å) and four longer (2.91 Å) Y–Se bond lengths. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share edges with four equivalent YbSe6 octahedra and edges with six YSe6 octahedra. There are four shorter (2.87 Å) and two longer (2.89 Å) Y–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Yb2+ and three Y3+ atoms to form a mixture of corner and edge-sharing SeYb2Y3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Yb2+ and three Y3+ atoms.