Materials Data on KTiPSe5 by Materials Project

Abstract

KTiPSe5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.45–3.99 Å. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share edges with two equivalent TiSe6 octahedra and edges with two equivalent PSe4 tetrahedra. There are a spread of Ti–Se bond distances ranging from 2.45–2.77 Å. P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share edges with two equivalent TiSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.17–2.26 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one K1+, two equivalent Ti4+, and one P5+ atom to form distorted edge-sharing SeKTi2P trigonal pyramids. In the second Se2- site, Se2- is bonded in an L-shaped geometry to one K1+ and two equivalent Ti4+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one P5+ atom.