Materials Data on Ti7Br16 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1264662· OSTI ID:1264662

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1264662
• Report Number(s): mp-540672
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-Ti
Ti7Br16
crystal structure