Materials Data on Ti7Br16 by Materials Project
Ti7Br16 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ti+2.29+ sites. In the first Ti+2.29+ site, Ti+2.29+ is bonded to six Br1- atoms to form edge-sharing TiBr6 octahedra. There are two shorter (2.60 Å) and four longer (2.68 Å) Ti–Br bond lengths. In the second Ti+2.29+ site, Ti+2.29+ is bonded to six Br1- atoms to form distorted edge-sharing TiBr6 octahedra. There are a spread of Ti–Br bond distances ranging from 2.51–2.86 Å. In the third Ti+2.29+ site, Ti+2.29+ is bonded to six Br1- atoms to form distorted edge-sharing TiBr6 octahedra. There are a spread of Ti–Br bond distances ranging from 2.50–2.88 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ti+2.29+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Ti+2.29+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Ti+2.29+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms.