Materials Data on Sc2Se3 by Materials Project

Abstract

Sc2Se3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ScSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Sc–Se bond distances ranging from 2.70–2.74 Å. In the second Sc3+ site, Sc3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ScSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are four shorter (2.71 Å) and two longer (2.72 Å) Sc–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms.