Materials Data on Ca2Si3Ag by Materials Project

Abstract

Ca2AgSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Ag and eight Si atoms to form a mixture of face and edge-sharing CaSi8Ag4 cuboctahedra. All Ca–Ag bond lengths are 3.24 Å. All Ca–Si bond lengths are 3.27 Å. In the second Ca site, Ca is bonded to two equivalent Ag and ten Si atoms to form a mixture of face and edge-sharing CaSi10Ag2 cuboctahedra. Both Ca–Ag bond lengths are 3.26 Å. There are a spread of Ca–Si bond distances ranging from 3.17–3.28 Å. Ag is bonded in a 9-coordinate geometry to six Ca and three Si atoms. There are two shorter (2.47 Å) and one longer (2.48 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 Ca, one Ag, and two Si atoms. There are one shorter (2.33 Å) and one longer (2.34 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ca, one Ag, and two equivalent Si atoms.