Materials Data on Sm2Se2O by Materials Project

Abstract

Sm2Se2O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 3-coordinate geometry to five Se2- and three equivalent O2- atoms. There are a spread of Sm–Se bond distances ranging from 3.09–3.25 Å. There are one shorter (2.35 Å) and two longer (2.36 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded to five Se2- and one O2- atom to form a mixture of distorted edge and corner-sharing SmSe5O octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Sm–Se bond distances ranging from 2.88–3.01 Å. The Sm–O bond length is 2.30 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to five Sm3+ atoms. O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.