Materials Data on Er2Se3 by Materials Project

Er2Se3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (2.84 Å) and two longer (2.87 Å) Er–Se bond lengths. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ErSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Er–Se bond distances ranging from 2.83–2.87 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms.