Materials Data on KTiBr3 by Materials Project

Abstract

KTiBr3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of K–Br bond distances ranging from 3.41–3.88 Å. There are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six Br1- atoms to form face-sharing TiBr6 octahedra. There are three shorter (2.64 Å) and three longer (2.73 Å) Ti–Br bond lengths. In the second Ti2+ site, Ti2+ is bonded to six Br1- atoms to form face-sharing TiBr6 octahedra. There are three shorter (2.65 Å) and three longer (2.74 Å) Ti–Br bond lengths. In the third Ti2+ site, Ti2+ is bonded to six equivalent Br1- atoms to form face-sharing TiBr6 octahedra. All Ti–Br bond lengths are 2.67 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two Ti2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two Ti2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ti2+ atoms.