Materials Data on BaAgSbS3O by Materials Project

Abstract

BaAgSbS3O crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.67 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Ba–S bond distances ranging from 3.33–3.50 Å. There are a spread of Ba–O bond distances ranging from 2.62–2.68 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.51–2.66 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.51–2.63 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.53 Å. In the second Sb5+ site, Sb5+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.49 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Ag1+, and one Sb5+ atom. In the second S2- site, S2- is bonded to two Ba2+, one Ag1+, one Sb5+, and one O2- atom to form a mixture of distorted edge and corner-sharing SBa2AgSbO square pyramids. The S–O bond length is 3.25 Å. In the third S2- site, S2- is bonded to three Ba2+, one Ag1+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing SBa3AgSb square pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+, one Ag1+, and one Sb5+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two Ba2+, two Ag1+, one Sb5+, and one O2- atom. The S–O bond length is 3.09 Å. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Ba2+, two Ag1+, and one Sb5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one S2-, and one O2- atom. The O–O bond length is 1.36 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one S2-, and one O2- atom.