Crystal structure, formation enthalpy, and energy bands ofB6O

We have performed ab initio calculations of the crystal structure and electronic structure of ${\mathrm{B}}_6$O using an expansion in over 11 700 plane waves. The crystal structure is compared with recent x-ray data; contour plots show the two oxygen atoms in the unit cell do not bond to each other, and the heat of formation is calculated to be 11.37 eV per unit cell.