Materials Data on Ba4TiP4 by Materials Project

Abstract

Ba4TiP4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six P3- atoms to form distorted BaP6 octahedra that share corners with six equivalent BaP6 octahedra, corners with three equivalent TiP4 tetrahedra, edges with twelve BaP6 octahedra, and a faceface with one TiP4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are three shorter (3.32 Å) and three longer (3.47 Å) Ba–P bond lengths. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form distorted BaP6 octahedra that share corners with six BaP6 octahedra, corners with three TiP4 tetrahedra, edges with twelve BaP6 octahedra, and a faceface with one TiP4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Ba–P bond distances ranging from 3.28–3.50 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 BaP6 octahedra and faces with four equivalent BaP6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ti–P bond lengths are 2.41 Å. In the second Ti4+ site, Ti4+ is bonded to four equivalent P3- atoms to form TiP4 tetrahedra that share corners with twelve BaP6 octahedra and faces with four equivalent BaP6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. All Ti–P bond lengths are 2.41 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to six Ba2+ and one Ti4+ atom. In the second P3- site, P3- is bonded in a 7-coordinate geometry to six Ba2+ and one Ti4+ atom.