Materials Data on TbAg3 by Materials Project

Abstract

Ag3Tb is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Ag atoms to form TbAg12 cuboctahedra that share corners with four equivalent TbAg12 cuboctahedra, corners with eight equivalent AgTb4Ag8 cuboctahedra, edges with eight equivalent TbAg12 cuboctahedra, faces with four equivalent TbAg12 cuboctahedra, and faces with six equivalent AgTb4Ag8 cuboctahedra. There are eight shorter (3.04 Å) and four longer (3.21 Å) Tb–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to four equivalent Tb and four equivalent Ag atoms. All Ag–Ag bond lengths are 3.04 Å. In the second Ag site, Ag is bonded to four equivalent Tb and eight equivalent Ag atoms to form AgTb4Ag8 cuboctahedra that share corners with four equivalent AgTb4Ag8 cuboctahedra, corners with eight equivalent TbAg12 cuboctahedra, edges with eight equivalent AgTb4Ag8 cuboctahedra, faces with four equivalent AgTb4Ag8 cuboctahedra, and faces with six equivalent TbAg12 cuboctahedra.