Materials Data on Gd3Se2NO by Materials Project

Abstract

Gd3NSe2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to two equivalent N3-, three equivalent Se2-, and two equivalent O2- atoms. Both Gd–N bond lengths are 2.37 Å. There are one shorter (3.08 Å) and two longer (3.12 Å) Gd–Se bond lengths. There are one shorter (2.31 Å) and one longer (2.36 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to one N3-, three Se2-, and two equivalent O2- atoms. The Gd–N bond length is 2.25 Å. There are one shorter (2.98 Å) and two longer (3.06 Å) Gd–Se bond lengths. Both Gd–O bond lengths are 2.31 Å. In the third Gd3+ site, Gd3+ is bonded to one N3- and five Se2- atoms to form distorted edge-sharing GdSe5N octahedra. The Gd–N bond length is 2.19 Å. There are a spread of Gd–Se bond distances ranging from 2.88–3.26 Å. N3- is bonded to four Gd3+ atoms to form NGd4 tetrahedra that share corners with five equivalent SeGd5 square pyramids, corners with two equivalent NGd4 tetrahedra, corners with two equivalent OGd4 tetrahedra, and edges with two equivalent OGd4 tetrahedra. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Gd3+ atoms. In the second Se2- site, Se2- is bonded to five Gd3+ atoms to form distorted SeGd5 square pyramids that share corners with two equivalent OGd4 tetrahedra, corners with five equivalent NGd4 tetrahedra, edges with four equivalent SeGd5 square pyramids, and an edgeedge with one OGd4 tetrahedra. O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with two equivalent SeGd5 square pyramids, corners with two equivalent NGd4 tetrahedra, corners with two equivalent OGd4 tetrahedra, an edgeedge with one SeGd5 square pyramid, an edgeedge with one OGd4 tetrahedra, and edges with two equivalent NGd4 tetrahedra.