Novel ultra-hard hexacarbon C6 allotropes are proposed {based on|according to|depending on|determined by} crystal chemistry rationale and geometry optimization onto ground state structures. {Similar|Comparable|Equivalent|Related} to diamond, the orthorhombic, tetragonal and trigonal C6 are cohesive networks of C4 tetrahedra illustrated by charge density projections exhibiting sp3-like carbon hybridization. All {three|3} allotropes are identified as mechanically (elastic constants) and dynamically (phonons) {stable|steady}. The electronic band structures are characteristic of insulators with {large|big|huge|massive|substantial|significant} band gaps of {4|four} to {5|five} eV, like diamond. From {three|3} {different|various|distinct|diverse|unique|distinctive} models evaluating Vickers hardness HV, all new carbon allotropes are identified as ultra-hard. Buy1623432-63-2 1346245-52-0 Order PMID:23710097
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