Materials Data on Ga4SbS9N3O2 by Materials Project

Abstract

Ga4SbN3S9O2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form distorted corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.21–2.45 Å. In the second Ga3+ site, Ga3+ is bonded to three equivalent S2- and one O2- atom to form distorted corner-sharing GaS3O tetrahedra. All Ga–S bond lengths are 2.53 Å. The Ga–O bond length is 1.70 Å. Sb3+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.48 Å. N+2.33+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ga3+ and one O2- atom. The S–O bond length is 1.99 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Ga3+ and one N+2.33+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Ga3+ and one Sb3+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ga3+ atom.