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Novel extended networks of C8, Si8 and silicon carbide Si4C4 are proposedbased on crystal chemistry rationale and optimized structures to ground stateenergies and derived physical properties within the density functional theory(DFT). The two carbon and silicon allotropes and the silicon carbide belong toprimitive tetragonal space group P-4m2 Number 115. C8 allotrope structure madeof corner sharing C4 and Si4 tetrahedra is illustrated by charge densityprojections exhibiting sp3 like carbon hybridization. From careful symmetryanalysis, Symmetry analysis of C8 indicated that it is another representationof cubic diamond, space group F-d3m Number 227. C8 is identified as ultra-hardwith a similar magnitude of Vickers hardness. The interest in C8 is to serve astemplate to study Si8 and Si-C binary. Si8 allotrope is found soft with HV =13GPa alike cubic Si, and Si4C4 is identified with HV =33 GPa close toexperimental SiC. All three new phases are mechanically (elastic constants) anddynamically (phonons) stable, and their electronic band structures arecharacteristic of insulating C8 (diamond) with large band gaps of about 5 eV,and semi-conducting Si8 and Si4C4 with band gaps of about 1 eV.

First principles investigations in the carbon silicon system of novel tetragonal C8 (diamond) and Si8 allotropes and binary Si4C4 phase