Materials Data on KTi5Se8 by Materials Project

Abstract

KTi5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of K–Se bond distances ranging from 3.50–3.62 Å. There are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.58 Å) and two longer (2.61 Å) Ti–Se bond lengths. In the second Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ti–Se bond distances ranging from 2.51–2.72 Å. In the third Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ti–Se bond distances ranging from 2.52–2.67 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and four Ti3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Ti3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three equivalent Ti3+ atoms. In the fourth Se2- site, Se2- is bonded to five Ti3+ atoms to form distorted edge-sharing SeTi5 trigonal bipyramids.