Materials Data on KTiPS5 by Materials Project

Abstract

KTiPS5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to eight S2- atoms to form distorted KS8 hexagonal bipyramids that share corners with four equivalent KS8 hexagonal bipyramids, corners with two equivalent TiS6 octahedra, a cornercorner with one PS4 tetrahedra, edges with four equivalent KS8 hexagonal bipyramids, edges with two equivalent TiS6 octahedra, and edges with three equivalent PS4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of K–S bond distances ranging from 3.32–3.75 Å. Ti4+ is bonded to six S2- atoms to form distorted TiS6 octahedra that share corners with two equivalent KS8 hexagonal bipyramids, edges with two equivalent KS8 hexagonal bipyramids, edges with two equivalent TiS6 octahedra, and edges with two equivalent PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.30–2.65 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one KS8 hexagonal bipyramid, edges with three equivalent KS8 hexagonal bipyramids, and edges with two equivalent TiS6 octahedra. There are a spread of P–S bond distances ranging from 2.00–2.09 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one P5+ atom. In the third S2- site, S2- is bonded to one K1+, two equivalent Ti4+, and one P5+ atom to form distorted edge-sharing SKTi2P trigonal pyramids. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one K1+ and two equivalent Ti4+ atoms.