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All sourcesNASA NTRSDOE OSTI
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 Li3AuO3 by Materials Project

Li3AuO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.33 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. All Li–O bond lengths are 1.98 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.09 Å) Au–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Au3+ atoms to form distorted OLi4Au2 octahedra that share corners with two equivalent OLi4Au2 octahedra, corners with two equivalent OLi4Au trigonal bipyramids, an edgeedge with one OLi4Au2 octahedra, and edges with six equivalent OLi4Au trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. In the second O2- site, O2- is bonded to four Li1+ and one Au3+ atom to form distorted OLi4Au trigonal bipyramids that share a cornercorner with one OLi4Au2 octahedra, corners with six equivalent OLi4Au trigonal bipyramids, edges with three equivalent OLi4Au2 octahedra, and an edgeedge with one OLi4Au trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
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 LiAuO2 by Materials Project

LiAuO2 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.02 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 two equivalent Li1+ and two equivalent Au3+ atoms to form a mixture of distorted edge and corner-sharing OLi2Au2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAuO2 by Materials Project

LiAuO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.01 Å) and two longer (2.03 Å) Li–O bond lengths. Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.03 Å. O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Au3+ atoms.

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↗