Materials Data on SrAc3 by Materials Project

Abstract

SrAc3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve Ac atoms to form SrAc12 cuboctahedra that share corners with six equivalent SrAc12 cuboctahedra, corners with twelve AcSr4Ac8 cuboctahedra, edges with eighteen AcSr4Ac8 cuboctahedra, faces with eight equivalent SrAc12 cuboctahedra, and faces with twelve AcSr4Ac8 cuboctahedra. There are six shorter (4.05 Å) and six longer (4.07 Å) Sr–Ac bond lengths. There are three inequivalent Ac sites. In the first Ac site, Ac is bonded to four equivalent Sr and eight Ac atoms to form AcSr4Ac8 cuboctahedra that share corners with four equivalent SrAc12 cuboctahedra, corners with fourteen AcSr4Ac8 cuboctahedra, edges with six equivalent SrAc12 cuboctahedra, edges with twelve AcSr4Ac8 cuboctahedra, faces with four equivalent SrAc12 cuboctahedra, and faces with sixteen AcSr4Ac8 cuboctahedra. There are six shorter (4.01 Å) and two longer (4.14 Å) Ac–Ac bond lengths. In the second Ac site, Ac is bonded to four equivalent Sr and eight equivalent Ac atoms to form AcSr4Ac8 cuboctahedra that share corners with four equivalent SrAc12 cuboctahedra, corners with fourteen AcSr4Ac8 cuboctahedra, edges with six equivalent SrAc12 cuboctahedra, edges with twelve equivalent AcSr4Ac8 cuboctahedra, faces with four equivalent SrAc12 cuboctahedra, and faces with sixteen AcSr4Ac8 cuboctahedra. In the third Ac site, Ac is bonded to four equivalent Sr and eight equivalent Ac atoms to form AcSr4Ac8 cuboctahedra that share corners with four equivalent SrAc12 cuboctahedra, corners with fourteen AcSr4Ac8 cuboctahedra, edges with six equivalent SrAc12 cuboctahedra, edges with twelve equivalent AcSr4Ac8 cuboctahedra, faces with four equivalent SrAc12 cuboctahedra, and faces with sixteen AcSr4Ac8 cuboctahedra.