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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Si3Ag by Materials Project

AgSi3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ag is bonded to twelve Si atoms to form AgSi12 cuboctahedra that share corners with four equivalent AgSi12 cuboctahedra, corners with eight equivalent SiSi8Ag4 cuboctahedra, edges with eight equivalent AgSi12 cuboctahedra, faces with four equivalent AgSi12 cuboctahedra, and faces with six equivalent SiSi8Ag4 cuboctahedra. There are eight shorter (2.78 Å) and four longer (2.94 Å) Ag–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to four equivalent Ag and four equivalent Si atoms. All Si–Si bond lengths are 2.78 Å. In the second Si site, Si is bonded to four equivalent Ag and eight equivalent Si atoms to form SiSi8Ag4 cuboctahedra that share corners with four equivalent SiSi8Ag4 cuboctahedra, corners with eight equivalent AgSi12 cuboctahedra, edges with eight equivalent SiSi8Ag4 cuboctahedra, faces with four equivalent SiSi8Ag4 cuboctahedra, and faces with six equivalent AgSi12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiAg2 by Materials Project

Ag2Si is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 6-coordinate geometry to six Ag2+ atoms. There are four shorter (2.74 Å) and two longer (2.78 Å) Ag–Ag bond lengths. In the second Ag2+ site, Ag2+ is bonded in a distorted q6 geometry to six Ag2+ and four equivalent Si4- atoms. There are two shorter (2.70 Å) and two longer (2.80 Å) Ag–Ag bond lengths. All Ag–Si bond lengths are 3.06 Å. In the third Ag2+ site, Ag2+ is bonded in a 10-coordinate geometry to six Ag2+ and four equivalent Si4- atoms. There are one shorter (2.73 Å) and one longer (2.87 Å) Ag–Ag bond lengths. There are two shorter (3.00 Å) and two longer (3.03 Å) Ag–Si bond lengths. Si4- is bonded in a 1-coordinate geometry to six Ag2+ and one Si4- atom. The Si–Si bond length is 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiAg3 by Materials Project

Ag3Si is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ag+1.33+ sites. In the first Ag+1.33+ site, Ag+1.33+ is bonded to eight Ag+1.33+ and four equivalent Si4- atoms to form AgSi4Ag8 cuboctahedra that share corners with four equivalent SiAg12 cuboctahedra, corners with fourteen AgSi4Ag8 cuboctahedra, edges with six equivalent SiAg12 cuboctahedra, edges with twelve AgSi4Ag8 cuboctahedra, faces with four equivalent SiAg12 cuboctahedra, and faces with sixteen AgSi4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.87–3.03 Å. There are a spread of Ag–Si bond distances ranging from 2.83–2.97 Å. In the second Ag+1.33+ site, Ag+1.33+ is bonded to eight equivalent Ag+1.33+ and four equivalent Si4- atoms to form AgSi4Ag8 cuboctahedra that share corners with four equivalent SiAg12 cuboctahedra, corners with fourteen AgSi4Ag8 cuboctahedra, edges with six equivalent SiAg12 cuboctahedra, edges with twelve equivalent AgSi4Ag8 cuboctahedra, faces with four equivalent SiAg12 cuboctahedra, and faces with sixteen AgSi4Ag8 cuboctahedra. There are two shorter (2.83 Å) and two longer (2.97 Å) Ag–Si bond lengths. Si4- is bonded to twelve Ag+1.33+ atoms to form SiAg12 cuboctahedra that share corners with six equivalent SiAg12 cuboctahedra, corners with twelve AgSi4Ag8 cuboctahedra, edges with eighteen AgSi4Ag8 cuboctahedra, faces with eight equivalent SiAg12 cuboctahedra, and faces with twelve AgSi4Ag8 cuboctahedra.

36 MATERIALS SCIENCE↗