Ba4Si3Br2: A Double Salt of Barium Bromide and Barium Silicide Containing a Novel Cyclotrisilicide Unit

✍ Scribed by Steffen Wengert; Johannes B. Willems; Reinhard Nesper

• Publisher: John Wiley and Sons
• Year: 2001
• Tongue: English
• Weight: 134 KB
• Volume: 7
• Category: Article
• ISSN: 0947-6539
• DOI: 10.1002/1521-3765(20010803)7:15<3209::aid-chem3209>3.0.co;2-g

✦ Synopsis

A new compound of the composition Ba 4 Si 3 Br 2 was obtained by reacting BaSi with a melt of BaBr 2 . Ba 4 Si 3 Br 2 may be described as a double salt between a Zintl phase and a halide. The structure was determined by singlecrystal X-ray diffraction (P2 1 c, a 1504.1(2), b 884.5(1), c 880.2(1) pm, b 101.93(2)8, R 0.041 R w 0.079).

The crystal structure contains isolated barium cations and bromide anions as well as novel singly bonded cyclotrisilicid units. The electronic structure has been studied by linear Muffin tin orbital (LMTO) band structure calculations, which reveal semiconducting behavior with a band gap of about 0.1 eV, and by an analysis of the electron localization function.