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Materials Data on La(SiAg)2 by Materials Project

LaAg2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded to eight equivalent Si4- atoms to form LaSi8 hexagonal bipyramids that share corners with sixteen equivalent AgSi4 tetrahedra, edges with four equivalent LaSi8 hexagonal bipyramids, edges with eight equivalent AgSi4 tetrahedra, and faces with four equivalent LaSi8 hexagonal bipyramids. All La–Si bond lengths are 3.27 Å. Ag+2.50+ is bonded to four equivalent Si4- atoms to form AgSi4 tetrahedra that share corners with eight equivalent LaSi8 hexagonal bipyramids, corners with four equivalent AgSi4 tetrahedra, edges with four equivalent LaSi8 hexagonal bipyramids, and edges with four equivalent AgSi4 tetrahedra. All Ag–Si bond lengths are 2.63 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Ag+2.50+, and one Si4- atom. The Si–Si bond length is 2.35 Å.

36 MATERIALS SCIENCE↗

Materials Data on LaSi2Ag by Materials Project

LaAgSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Ag and ten Si atoms. There are two shorter (3.41 Å) and two longer (3.48 Å) La–Ag bond lengths. There are a spread of La–Si bond distances ranging from 3.18–3.28 Å. Ag is bonded in a 12-coordinate geometry to four equivalent La, four equivalent Ag, and four equivalent Si atoms. All Ag–Ag bond lengths are 3.06 Å. There are two shorter (2.62 Å) and two longer (2.63 Å) Ag–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three Si atoms. There are one shorter (2.35 Å) and two longer (2.43 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ag, and one Si atom.

36 MATERIALS SCIENCE↗