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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li5AuO4 by Materials Project

Li5AuO4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Li5AuO4 sheet oriented in the (1, 1, -2) direction. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.56 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.52–2.02 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.51–2.01 Å. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.48–2.02 Å. In the fifth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.51–2.01 Å. In the sixth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.49–2.02 Å. In the seventh Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.51–2.01 Å. In the eighth Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.56 Å) Li–O bond length. In the ninth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.49–2.01 Å. In the tenth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.47–2.03 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a linear geometry to two O2- atoms. Both Au–O bond lengths are 1.54 Å. In the second Au3+ site, Au3+ is bonded in a linear geometry to two O2- atoms. Both Au–O bond lengths are 1.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Li1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Li1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Li1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Li1+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Au3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Au3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+ and one Au3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Au3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5AuO4 by Materials Project

Li5AuO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.50 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.69 Å. Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.06 Å) Au–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Au3+ atom. In the second O2- site, O2- is bonded in a 8-coordinate geometry to seven Li1+ and one Au3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5AuO4 by Materials Project

Li5AuO4 is Corundum-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. There are two shorter (1.98 Å) and two longer (2.02 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. There is two shorter (1.96 Å) and two longer (2.00 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.06 Å. Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. O2- is bonded to five Li1+ and one Au3+ atom to form a mixture of distorted corner and edge-sharing OLi5Au octahedra. The corner-sharing octahedra tilt angles range from 0–39°.

36 MATERIALS SCIENCE↗