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DOE OSTI2020

Materials Data on Pr(SiAg)2 by Materials Project

PrAg2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr4+ is bonded to eight equivalent Si4- atoms to form PrSi8 hexagonal bipyramids that share corners with sixteen equivalent AgSi4 tetrahedra, edges with four equivalent PrSi8 hexagonal bipyramids, edges with eight equivalent AgSi4 tetrahedra, and faces with four equivalent PrSi8 hexagonal bipyramids. All Pr–Si bond lengths are 3.24 Å. Ag2+ is bonded to four equivalent Si4- atoms to form AgSi4 tetrahedra that share corners with eight equivalent PrSi8 hexagonal bipyramids, corners with four equivalent AgSi4 tetrahedra, edges with four equivalent PrSi8 hexagonal bipyramids, and edges with four equivalent AgSi4 tetrahedra. All Ag–Si bond lengths are 2.62 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pr4+, four equivalent Ag2+, and one Si4- atom. The Si–Si bond length is 2.34 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on PrSiAg by Materials Project

PrAgSi crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Pr3+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. There are four shorter (3.28 Å) and two longer (3.34 Å) Pr–Si bond lengths. Ag1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. There are two shorter (2.49 Å) and one longer (2.53 Å) Ag–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to six equivalent Pr3+ and three equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on PrSi2Ag by Materials Project

PrAgSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to four equivalent Ag and ten Si atoms. There are two shorter (3.41 Å) and two longer (3.47 Å) Pr–Ag bond lengths. There are a spread of Pr–Si bond distances ranging from 3.13–3.25 Å. Ag is bonded to four equivalent Pr, four equivalent Ag, and four equivalent Si atoms to form a mixture of distorted corner and face-sharing AgPr4Si4Ag4 cuboctahedra. All Ag–Ag bond lengths are 3.02 Å. There are two shorter (2.60 Å) and two longer (2.62 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 Pr and three Si atoms. There are one shorter (2.33 Å) and two longer (2.42 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Pr, four equivalent Ag, and one Si atom.

36 MATERIALS SCIENCE↗