Materials Data on Yb2Se3 by Materials Project

Abstract

Yb2Se3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Yb–Se bond distances ranging from 2.84–2.99 Å. In the second Yb3+ site, Yb3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Yb–Se bond distances ranging from 2.89–3.02 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Yb3+ and one Se2- atom. The Se–Se bond length is 2.38 Å. In the second Se2- site, Se2- is bonded in a see-saw-like geometry to four Yb3+ atoms.