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DOE OSTI2020

Materials Data on CaAg3 by Materials Project

CaAg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to fourteen Ag atoms. There are eight shorter (3.03 Å) and six longer (3.49 Å) Ca–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Ca and four equivalent Ag atoms to form a mixture of distorted edge, face, and corner-sharing AgCa4Ag4 tetrahedra. All Ag–Ag bond lengths are 3.03 Å. In the second Ag site, Ag is bonded in a 8-coordinate geometry to six equivalent Ca and eight equivalent Ag atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaAg3 by Materials Project

CaAg3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded to twelve Ag atoms to form a mixture of edge, face, and corner-sharing CaAg12 cuboctahedra. There are four shorter (3.10 Å) and eight longer (3.11 Å) Ca–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Ca atoms to form a mixture of distorted edge and corner-sharing AgCa4 cuboctahedra. In the second Ag site, Ag is bonded in a distorted square co-planar geometry to four equivalent Ca atoms.

36 MATERIALS SCIENCE↗