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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3Au by Materials Project

Na3Au is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Au atoms to form distorted NaNa4Au4 tetrahedra that share corners with eight equivalent NaNa8Au4 cuboctahedra, corners with eight equivalent NaNa4Au4 tetrahedra, edges with four equivalent NaNa8Au4 cuboctahedra, edges with twelve equivalent NaNa4Au4 tetrahedra, and faces with six equivalent NaNa4Au4 tetrahedra. All Na–Na bond lengths are 3.19 Å. All Na–Au bond lengths are 3.19 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Au atoms to form NaNa8Au4 cuboctahedra that share corners with four equivalent NaNa8Au4 cuboctahedra, corners with sixteen equivalent NaNa4Au4 tetrahedra, edges with eight equivalent NaNa8Au4 cuboctahedra, edges with eight equivalent NaNa4Au4 tetrahedra, and faces with four equivalent NaNa8Au4 cuboctahedra. All Na–Au bond lengths are 3.61 Å. Au is bonded in a distorted body-centered cubic geometry to twelve Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Au by Materials Project

Na3Au crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded in a distorted see-saw-like geometry to four equivalent Au atoms. There are two shorter (3.24 Å) and two longer (3.34 Å) Na–Au bond lengths. Au is bonded to twelve equivalent Na atoms to form a mixture of corner and face-sharing AuNa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Au by Materials Project

Na3Au is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Au atoms to form a mixture of distorted face, edge, and corner-sharing NaNa4Au4 tetrahedra. All Na–Na bond lengths are 3.19 Å. All Na–Au bond lengths are 3.19 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Au atoms. All Na–Au bond lengths are 3.68 Å. Au is bonded in a body-centered cubic geometry to fourteen Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Au(SO2)4 by Materials Project

Na3(SO2)4Au crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four gold molecules and one Na3(SO2)4 framework. In the Na3(SO2)4 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.84 Å. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.72 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.99 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.54 Å. In the second S2+ site, S2+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.54 Å. In the third S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.47 Å) and two longer (1.48 Å) S–O bond length. In the fourth S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.49 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S2+ atom.

36 MATERIALS SCIENCE↗