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DOE OSTI2020

Materials Data on Au3N by Materials Project

Au3N crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a 9-coordinate geometry to ten Au1+ atoms. There are a spread of Au–Au bond distances ranging from 2.75–3.37 Å. In the second Au1+ site, Au1+ is bonded in a 11-coordinate geometry to seven Au1+ and four N3- atoms. There are a spread of Au–Au bond distances ranging from 2.75–2.88 Å. There are a spread of Au–N bond distances ranging from 3.03–3.22 Å. In the third Au1+ site, Au1+ is bonded in a 11-coordinate geometry to eleven Au1+ atoms. There are a spread of Au–Au bond distances ranging from 2.75–2.97 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to four equivalent Au1+ and two equivalent N3- atoms. Both N–N bond lengths are 1.37 Å. In the second N3- site, N3- is bonded in a distorted linear geometry to four equivalent Au1+ and two equivalent N3- atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AuN by Materials Project

AuN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Au3+ is bonded to four equivalent N3- atoms to form corner-sharing AuN4 tetrahedra. All Au–N bond lengths are 2.16 Å. N3- is bonded to four equivalent Au3+ atoms to form corner-sharing NAu4 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AuN by Materials Project

AuN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Au3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing AuN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Au–N bond lengths are 2.33 Å. N3- is bonded to six equivalent Au3+ atoms to form a mixture of edge and corner-sharing NAu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AuN2 by Materials Project

AuN2 crystallizes in the orthorhombic Pnnm space group. The structure is one-dimensional and consists of two AuN2 ribbons oriented in the (0, 1, 0) direction. Au5+ is bonded in a linear geometry to two equivalent N+2.50- atoms. Both Au–N bond lengths are 2.15 Å. N+2.50- is bonded in a bent 120 degrees geometry to one Au5+ and one N+2.50- atom. The N–N bond length is 1.17 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AuN2 by Materials Project

AuN2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Au5+ is bonded to six equivalent N+2.50- atoms to form AuN6 octahedra that share corners with twelve equivalent AuN6 octahedra and corners with six equivalent NAu3N tetrahedra. The corner-sharing octahedral tilt angles are 76°. All Au–N bond lengths are 2.53 Å. N+2.50- is bonded to three equivalent Au5+ and one N+2.50- atom to form NAu3N tetrahedra that share corners with three equivalent AuN6 octahedra and corners with fifteen equivalent NAu3N tetrahedra. The corner-sharing octahedral tilt angles are 66°. The N–N bond length is 1.18 Å.

36 MATERIALS SCIENCE↗