Materials Data on YbCdAg by Materials Project

Abstract

YbAgCd crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to five Ag and seven Cd atoms. There are a spread of Yb–Ag bond distances ranging from 3.26–3.46 Å. There are a spread of Yb–Cd bond distances ranging from 3.29–3.51 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to seven Ag and five Cd atoms. There are a spread of Yb–Ag bond distances ranging from 3.40–3.48 Å. There are a spread of Yb–Cd bond distances ranging from 3.39–3.43 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to six Yb, four Ag, and two equivalent Cd atoms to form distorted AgYb6Cd2Ag4 cuboctahedra that share corners with eight AgYb6Cd2Ag4 cuboctahedra, corners with ten CdYb6Cd4Ag2 cuboctahedra, edges with two equivalent AgYb6Cd2Ag4 cuboctahedra, edges with four equivalent CdYb6Cd4Ag2 cuboctahedra, faces with eight CdYb6Cd4Ag2 cuboctahedra, and faces with ten AgYb6Cd2Ag4 cuboctahedra. There are three shorter (2.90 Å) and one longer (3.04 Å) Ag–Ag bond lengths. There are one shorter (2.91 Å) and one longer (3.00 Å) Ag–Cd bond lengths. In the second Ag site, Ag is bonded to six Yb, two equivalent Ag, and four Cd atoms to form AgYb6Cd4Ag2 cuboctahedra that share corners with four equivalent AgYb6Cd2Ag4 cuboctahedra, corners with eight CdYb6Cd4Ag2 cuboctahedra, edges with six equivalent AgYb6Cd4Ag2 cuboctahedra, faces with eight AgYb6Cd2Ag4 cuboctahedra, and faces with twelve CdYb6Cd4Ag2 cuboctahedra. There are a spread of Ag–Cd bond distances ranging from 2.87–2.93 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six Yb, two equivalent Ag, and four equivalent Cd atoms to form distorted CdYb6Cd4Ag2 cuboctahedra that share corners with six CdYb6Cd4Ag2 cuboctahedra, corners with twelve AgYb6Cd2Ag4 cuboctahedra, edges with six CdYb6Ag6 cuboctahedra, faces with eight equivalent CdYb6Cd4Ag2 cuboctahedra, and faces with ten AgYb6Cd2Ag4 cuboctahedra. There are two shorter (2.92 Å) and two longer (2.99 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to six Yb, two equivalent Ag, and four Cd atoms to form distorted CdYb6Cd4Ag2 cuboctahedra that share corners with eight CdYb6Cd4Ag2 cuboctahedra, corners with ten AgYb6Cd2Ag4 cuboctahedra, edges with two equivalent CdYb6Cd4Ag2 cuboctahedra, edges with four equivalent AgYb6Cd2Ag4 cuboctahedra, faces with eight AgYb6Cd2Ag4 cuboctahedra, and faces with ten CdYb6Cd4Ag2 cuboctahedra. There are one shorter (2.94 Å) and one longer (3.00 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to six Yb and six Ag atoms to form CdYb6Ag6 cuboctahedra that share corners with four equivalent AgYb6Cd4Ag2 cuboctahedra, corners with fourteen CdYb6Cd4Ag2 cuboctahedra, edges with six CdYb6Ag6 cuboctahedra, faces with four equivalent CdYb6Cd4Ag2 cuboctahedra, and faces with fourteen AgYb6Cd2Ag4 cuboctahedra.