Materials Data on Na3H4Au(SO2)4 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1667160· OSTI ID:1667160

Na3H4(SO4)2SAuS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four SAuS clusters and one Na3H4(SO4)2 framework. In each SAuS cluster, Au1+ is bonded in a distorted linear geometry to two S2+ atoms. There are one shorter (2.30 Å) and one longer (2.31 Å) Au–S bond lengths. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a distorted single-bond geometry to one Au1+ atom. In the second S2+ site, S2+ is bonded in a single-bond geometry to one Au1+ atom. In the Na3H4(SO4)2 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–O bond distances ranging from 2.39–2.65 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of face and corner-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.53 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one S2+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1667160
• Report Number(s): mp-1199469
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Au-H-Na-O-S
Na3H4Au(SO2)4
crystal structure