Materials Data on Zr2Se3 by Materials Project

Abstract

Zr2Se3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Zr–Se bond distances ranging from 2.67–2.78 Å. In the second Zr3+ site, Zr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.68 Å) and four longer (2.77 Å) Zr–Se bond lengths. In the third Zr3+ site, Zr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ZrSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are four shorter (2.69 Å) and two longer (2.72 Å) Zr–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 Zr3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Zr3+ atoms.