Materials Data on CaAgGe by Materials Project

Abstract

CaAgGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Ag and six Ge atoms. There are a spread of Ca–Ag bond distances ranging from 3.13–3.29 Å. There are a spread of Ca–Ge bond distances ranging from 3.17–3.39 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Ag and six Ge atoms. There are a spread of Ca–Ag bond distances ranging from 3.27–3.38 Å. There are a spread of Ca–Ge bond distances ranging from 3.13–3.25 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Ag and six Ge atoms. There are a spread of Ca–Ag bond distances ranging from 3.14–3.25 Å. There are a spread of Ca–Ge bond distances ranging from 3.23–3.40 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 10-coordinate geometry to six Ca, one Ag, and three equivalent Ge atoms. The Ag–Ag bond length is 3.06 Å. There are two shorter (2.68 Å) and one longer (2.73 Å) Ag–Ge bond lengths. In the second Ag site, Ag is bonded in a 10-coordinate geometry to six Ca, one Ag, and three Ge atoms. There are one shorter (2.65 Å) and two longer (2.67 Å) Ag–Ge bond lengths. In the third Ag site, Ag is bonded in a 10-coordinate geometry to six Ca and four Ge atoms. There are a spread of Ag–Ge bond distances ranging from 2.70–2.99 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Ca and four Ag atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three equivalent Ag, and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three Ag, and one Ge atom.