Materials Data on Gd2Se2O by Materials Project

Abstract

Gd2Se2O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 3-coordinate geometry to five Se2- and three equivalent O2- atoms. There are a spread of Gd–Se bond distances ranging from 3.06–3.21 Å. There are one shorter (2.32 Å) and two longer (2.34 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded to five Se2- and one O2- atom to form a mixture of distorted corner and edge-sharing GdSe5O octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Gd–Se bond distances ranging from 2.84–2.97 Å. The Gd–O bond length is 2.27 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to five Gd3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra.