Materials Data on CaAgPb by Materials Project

Abstract

CaAgPb crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six Ag and six Pb atoms to form a mixture of distorted edge and face-sharing CaAg6Pb6 cuboctahedra. There are three shorter (3.27 Å) and three longer (3.43 Å) Ca–Ag bond lengths. There are three shorter (3.44 Å) and three longer (3.51 Å) Ca–Pb bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Ag and six Pb atoms. There are three shorter (3.59 Å) and three longer (3.62 Å) Ca–Ag bond lengths. All Ca–Pb bond lengths are 3.33 Å. In the third Ca site, Ca is bonded to six Ag and six Pb atoms to form a mixture of distorted edge and face-sharing CaAg6Pb6 cuboctahedra. There are three shorter (3.25 Å) and three longer (3.44 Å) Ca–Ag bond lengths. There are three shorter (3.42 Å) and three longer (3.52 Å) Ca–Pb bond lengths. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to six Ca and three equivalent Pb atoms. All Ag–Pb bond lengths are 2.87 Å. In the second Ag site, Ag is bonded in a 10-coordinate geometry to six Ca and four Pb atoms. There are three shorter (2.91 Å) and one longer (3.47 Å) Ag–Pb bond lengths. In the third Ag site, Ag is bonded in a 10-coordinate geometry to six Ca and four Pb atoms. There are three shorter (2.91 Å) and one longer (3.40 Å) Ag–Pb bond lengths. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to six Ca, three equivalent Ag, and one Pb atom. The Pb–Pb bond length is 3.38 Å. In the second Pb site, Pb is bonded in a 10-coordinate geometry to six Ca, three equivalent Ag, and one Pb atom. In the third Pb site, Pb is bonded in a 3-coordinate geometry to six Ca and five Ag atoms.