Materials Data on Ba6Nb4S13O3 by Materials Project
Ba6Nb4S13O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six S2- and two equivalent O2- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.33 Å. Both Ba–O bond lengths are 2.88 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine S2- and one O2- atom. There are a spread of Ba–S bond distances ranging from 3.23–3.74 Å. The Ba–O bond length is 2.84 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to seven S2- and two O2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.57 Å. Both Ba–O bond lengths are 2.88 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to two equivalent S2- and one O2- atom. There are one shorter (3.24 Å) and one longer (3.32 Å) Ba–S bond lengths. The Ba–O bond length is 2.76 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a tetrahedral geometry to three S2- and one O2- atom. There are a spread of Nb–S bond distances ranging from 2.28–2.32 Å. The Nb–O bond length is 1.85 Å. In the second Nb5+ site, Nb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Nb–S bond distances ranging from 2.27–2.31 Å. In the third Nb5+ site, Nb5+ is bonded in a tetrahedral geometry to three S2- and one O2- atom. There are one shorter (2.26 Å) and two longer (2.33 Å) Nb–S bond lengths. The Nb–O bond length is 1.85 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+ and one Nb5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ba2+ and one Nb5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+ and one Nb5+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one Ba2+ and one Nb5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Nb5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two Ba2+ and one Nb5+ atom. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to three Ba2+ and one Nb5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+ and one Nb5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one Nb5+ atom to form distorted corner-sharing OBa3Nb tetrahedra. In the second O2- site, O2- is bonded to three Ba2+ and one Nb5+ atom to form distorted corner-sharing OBa3Nb tetrahedra.