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TiSiSb - The first titanium silicide antimonide, forming a crystal structure not found in either binary system

Canadian Journal of Chemistry, ISSN: 0008-4042, Vol: 79, Issue: 9, Page: 1338-1343
2001
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TiSiSb can be prepared by melting mixtures of Ti, Si, and TiSb. The ternary phase with x = 1.32(5) crystallizes in the WSi type (space group I4/mcm, Z = 8, for x = 1.32(5): a = 1034.6(2), c = 515.2(1) pm), while TiSb and TiSi adopt the YbSb type and the MnSi type, respectively. The Si and Sb atoms share two sites in TiSiSb: one site is located within a linear chain with short interatomic bonds, which is almost exclusively occupied by Si (i.e., 92(1)% Si and 8% Sb), whereas the second site, being occupied by 80(2)% Sb and 20% Si, shows no significant interactions between the main group elements. Band structure calculations reveal the new silicide antimonide being metallic as a consequence of partly filled Ti d states. The structure is mainly stabilized by bonding Ti-Sb, Ti-Si, and Si-Si interactions.

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