Materials Data on Gd3Te2NO by Materials Project

Abstract

Gd3NTe2O crystallizes in the orthorhombic Pnma 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 one N3-, two equivalent Te2-, and three equivalent O2- atoms. The Gd–N bond length is 2.33 Å. Both Gd–Te bond lengths are 3.50 Å. There are one shorter (2.31 Å) and two longer (2.32 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 3-coordinate geometry to two equivalent N3-, one Te2-, and one O2- atom. Both Gd–N bond lengths are 2.33 Å. The Gd–Te bond length is 3.33 Å. The Gd–O bond length is 2.24 Å. In the third Gd3+ site, Gd3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Gd–N bond length is 2.16 Å. There are a spread of Gd–Te bond distances ranging from 3.10–3.29 Å. N3- is bonded to four Gd3+ atoms to form NGd4 tetrahedra that share a cornercorner with one OGd4 tetrahedra, corners with two equivalent NGd4 tetrahedra, and edges with two equivalent OGd4 tetrahedra. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to six Gd3+ atoms. O2- is bonded to four Gd3+ atoms to form distorted OGd4 tetrahedra that share a cornercorner with one NGd4 tetrahedra, corners with two equivalent OGd4 tetrahedra, edges with two equivalent NGd4 tetrahedra, and edges with two equivalent OGd4 tetrahedra.