Materials Data on Yb3Se4 by Materials Project

Abstract

Yb3Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb+2.67+ sites. In the first Yb+2.67+ site, Yb+2.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.90–3.22 Å. In the second Yb+2.67+ site, Yb+2.67+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–84°. There are a spread of Yb–Se bond distances ranging from 2.85–3.08 Å. In the third Yb+2.67+ site, Yb+2.67+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–84°. There are a spread of Yb–Se bond distances ranging from 2.86–3.00 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Yb+2.67+ and one Se2- atom. The Se–Se bond length is 2.65 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Yb+2.67+ and one Se2- atom. In the third Se2- site, Se2- is bonded to five Yb+2.67+ atoms to form a mixture of distorted corner and edge-sharing SeYb5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five Yb+2.67+ atoms to form a mixture of corner and edge-sharing SeYb5 trigonal bipyramids.