Materials Data on Sr4TiP4 by Materials Project
Sr4TiP4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six P3- atoms to form distorted SrP6 octahedra that share corners with six equivalent SrP6 octahedra, corners with three equivalent TiP4 tetrahedra, edges with twelve SrP6 octahedra, and a faceface with one TiP4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are three shorter (3.12 Å) and three longer (3.33 Å) Sr–P bond lengths. In the second Sr2+ site, Sr2+ is bonded to six P3- atoms to form distorted SrP6 octahedra that share corners with six SrP6 octahedra, corners with three TiP4 tetrahedra, edges with twelve SrP6 octahedra, and a faceface with one TiP4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Sr–P bond distances ranging from 3.09–3.35 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four equivalent P3- atoms to form TiP4 tetrahedra that share corners with twelve equivalent SrP6 octahedra and faces with four equivalent SrP6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ti–P bond lengths are 2.38 Å. In the second Ti4+ site, Ti4+ is bonded to four equivalent P3- atoms to form TiP4 tetrahedra that share corners with twelve SrP6 octahedra and faces with four equivalent SrP6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. All Ti–P bond lengths are 2.39 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ti4+ atom. In the second P3- site, P3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ti4+ atom.