Materials Data on Sr3Ti by Materials Project

Sr3Ti is Uranium Silicide-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 Ti atoms to form distorted SrSr8Ti4 cuboctahedra that share corners with twelve equivalent SrSr8Ti4 cuboctahedra, edges with eight equivalent TiSr12 cuboctahedra, edges with sixteen SrSr8Ti4 cuboctahedra, faces with four equivalent TiSr12 cuboctahedra, and faces with fourteen SrSr8Ti4 cuboctahedra. There are four shorter (3.89 Å) and four longer (3.90 Å) Sr–Sr bond lengths. All Sr–Ti bond lengths are 3.90 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Ti atoms to form distorted SrSr8Ti4 cuboctahedra that share corners with four equivalent SrSr8Ti4 cuboctahedra, corners with eight equivalent TiSr12 cuboctahedra, edges with twenty-four SrSr8Ti4 cuboctahedra, faces with six equivalent TiSr12 cuboctahedra, and faces with twelve SrSr8Ti4 cuboctahedra. All Sr–Ti bond lengths are 3.89 Å. Ti is bonded to twelve Sr atoms to form TiSr12 cuboctahedra that share corners with four equivalent TiSr12 cuboctahedra, corners with eight equivalent SrSr8Ti4 cuboctahedra, edges with eight equivalent TiSr12 cuboctahedra, edges with sixteen equivalent SrSr8Ti4 cuboctahedra, faces with four equivalent TiSr12 cuboctahedra, and faces with fourteen SrSr8Ti4 cuboctahedra.