Materials Data on SrSb4S7O6 by Materials Project

Abstract

SrSb4S7O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to two S+0.86- and eight O2- atoms. There are one shorter (3.30 Å) and one longer (3.52 Å) Sr–S bond lengths. There are a spread of Sr–O bond distances ranging from 2.50–3.30 Å. There are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a distorted single-bond geometry to two S+0.86- and one O2- atom. There are one shorter (2.53 Å) and one longer (2.56 Å) Sb–S bond lengths. The Sb–O bond length is 1.92 Å. In the second Sb4+ site, Sb4+ is bonded in a distorted trigonal non-coplanar geometry to three S+0.86- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.50 Å. In the third Sb4+ site, Sb4+ is bonded to five S+0.86- atoms to form a mixture of edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–2.94 Å. In the fourth Sb4+ site, Sb4+ is bonded to five S+0.86- atoms to form a mixture of edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.49–3.00 Å. There are seven inequivalent S+0.86- sites. In the first S+0.86- site, S+0.86- is bonded in an L-shaped geometry to two Sb4+ atoms. In the second S+0.86- site, S+0.86- is bonded in a 2-coordinate geometry to one Sr2+ and two Sb4+ atoms. In the third S+0.86- site, S+0.86- is bonded in a distorted T-shaped geometry to three Sb4+ atoms. In the fourth S+0.86- site, S+0.86- is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the fifth S+0.86- site, S+0.86- is bonded in a 2-coordinate geometry to one Sr2+ and two Sb4+ atoms. In the sixth S+0.86- site, S+0.86- is bonded in a 3-coordinate geometry to three Sb4+ atoms. In the seventh S+0.86- site, S+0.86- is bonded in a 3-coordinate geometry to three Sb4+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Sb4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one O2- atom. The O–O bond length is 1.36 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two O2- atoms. The O–O bond length is 1.36 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and one S+0.86- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Sr2+ and one S+0.86- atom.