Materials Data on Sr3Ta by Materials Project

Sr3Ta is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Ta atoms to form distorted SrSr8Ta4 cuboctahedra that share corners with twelve equivalent SrSr8Ta4 cuboctahedra, edges with eight equivalent TaSr12 cuboctahedra, edges with sixteen SrSr8Ta4 cuboctahedra, faces with four equivalent TaSr12 cuboctahedra, and faces with fourteen SrSr8Ta4 cuboctahedra. There are four shorter (3.79 Å) and four longer (3.82 Å) Sr–Sr bond lengths. All Sr–Ta bond lengths are 3.79 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Ta atoms to form distorted SrSr8Ta4 cuboctahedra that share corners with four equivalent SrSr8Ta4 cuboctahedra, corners with eight equivalent TaSr12 cuboctahedra, edges with twenty-four SrSr8Ta4 cuboctahedra, faces with six equivalent TaSr12 cuboctahedra, and faces with twelve SrSr8Ta4 cuboctahedra. All Sr–Ta bond lengths are 3.82 Å. Ta is bonded to twelve Sr atoms to form TaSr12 cuboctahedra that share corners with four equivalent TaSr12 cuboctahedra, corners with eight equivalent SrSr8Ta4 cuboctahedra, edges with eight equivalent TaSr12 cuboctahedra, edges with sixteen equivalent SrSr8Ta4 cuboctahedra, faces with four equivalent TaSr12 cuboctahedra, and faces with fourteen SrSr8Ta4 cuboctahedra.