Materials Data on Gd3NbS3O4 by Materials Project

Abstract

Gd3NbS3O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to four S2- and four O2- atoms. There are a spread of Gd–S bond distances ranging from 2.77–3.14 Å. There are a spread of Gd–O bond distances ranging from 2.27–2.47 Å. In the second Gd3+ site, Gd3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Gd–S bond distances ranging from 2.87–2.95 Å. There are a spread of Gd–O bond distances ranging from 2.34–2.45 Å. In the third Gd3+ site, Gd3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Gd–S bond distances ranging from 2.86–3.04 Å. There are a spread of Gd–O bond distances ranging from 2.32–2.46 Å. Nb5+ is bonded in a 4-coordinate geometry to two S2- and four O2- atoms. There are one shorter (2.60 Å) and one longer (2.71 Å) Nb–S bond lengths. There are a spread of Nb–O bond distances ranging from 1.93–2.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to six Gd3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Gd3+ and one Nb5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Gd3+ and one Nb5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a tetrahedral geometry to three Gd3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Nb5+ atom.