Materials Data on NaAuS by Materials Project

Abstract

NaAuS crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to two equivalent Au1+ and four equivalent S2- atoms. Both Na–Au bond lengths are 3.30 Å. There are two shorter (2.84 Å) and two longer (2.92 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to two equivalent Au1+ and four S2- atoms. Both Na–Au bond lengths are 3.15 Å. There are two shorter (2.89 Å) and two longer (2.96 Å) Na–S bond lengths. In the third Na1+ site, Na1+ is bonded to three Au1+ and four S2- atoms to form a mixture of distorted edge and corner-sharing NaAu3S4 pentagonal bipyramids. There are a spread of Na–Au bond distances ranging from 3.14–3.25 Å. There are a spread of Na–S bond distances ranging from 2.83–3.01 Å. There are three inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a 5-coordinate geometry to three Na1+ and two S2- atoms. There are one shorter (2.33 Å) and one longer (2.34 Å) Au–S bond lengths. In the second Au1+ site, Au1+ is bonded in a 7-coordinate geometry to two equivalent Na1+ and two equivalent S2- atoms. Both Au–S bond lengths are 2.34 Å. In the third Au1+ site, Au1+ is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent S2- atoms. Both Au–S bond lengths are 2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Na1+ and two Au1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Na1+ and two Au1+ atoms.