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DOE OSTI2020

Materials Data on Li3Si3Ag2 by Materials Project

Li3Ag2Si3 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six Si atoms. All Li–Si bond lengths are 2.71 Å. In the second Li site, Li is bonded to four equivalent Ag atoms to form distorted corner-sharing LiAg4 tetrahedra. All Li–Ag bond lengths are 2.71 Å. Ag is bonded in a 2-coordinate geometry to two equivalent Li and two equivalent Si atoms. Both Ag–Si bond lengths are 2.71 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to four equivalent Li atoms. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ag atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiSiAg2 by Materials Project

LiAg2Si is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded in a body-centered cubic geometry to eight equivalent Ag+1.50+ atoms. All Li–Ag bond lengths are 2.73 Å. Ag+1.50+ is bonded in a distorted body-centered cubic geometry to four equivalent Li1+ and four equivalent Si4- atoms. All Ag–Si bond lengths are 2.73 Å. Si4- is bonded in a body-centered cubic geometry to eight equivalent Ag+1.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiSiAg2 by Materials Project

LiAg2Si crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a body-centered cubic geometry to four equivalent Ag+1.50+ and four equivalent Si4- atoms. All Li–Ag bond lengths are 2.76 Å. All Li–Si bond lengths are 2.76 Å. There are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded in a body-centered cubic geometry to four equivalent Ag+1.50+ and four equivalent Si4- atoms. All Ag–Ag bond lengths are 2.76 Å. All Ag–Si bond lengths are 2.76 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded in a 4-coordinate geometry to four equivalent Li1+ and four equivalent Ag+1.50+ atoms. Si4- is bonded in a distorted body-centered cubic geometry to four equivalent Li1+ and four equivalent Ag+1.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiSiAg2 by Materials Project

LiAg2Si crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Ag+1.50+ and four equivalent Si4- atoms. All Li–Ag bond lengths are 2.74 Å. All Li–Si bond lengths are 3.11 Å. Ag+1.50+ is bonded in a distorted body-centered cubic geometry to four equivalent Li1+ and four equivalent Si4- atoms. All Ag–Si bond lengths are 2.74 Å. Si4- is bonded to four equivalent Li1+ and eight equivalent Ag+1.50+ atoms to form a mixture of distorted face and corner-sharing SiLi4Ag8 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiSiAg2 by Materials Project

LiAg2Si crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiAg2Si ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a linear geometry to two equivalent Ag+1.50+ atoms. Both Li–Ag bond lengths are 2.69 Å. Ag+1.50+ is bonded in a linear geometry to one Li1+ and one Si4- atom. The Ag–Si bond length is 2.41 Å. Si4- is bonded in a linear geometry to two equivalent Ag+1.50+ atoms.

36 MATERIALS SCIENCE↗