Synthesis, crystal structure, spectrum properties, and electronic structure of a new barium aluminoborate, Ba8[(Al6IV)(Al2IV)(Al2V)B12IIIO41]∞

► Ba8[(Al6IV)(Al2IV)(Al2V)B12IIIO41]∞ has been prepared by solid state reaction method. ► It has a layered structure consisting of Latin capital H letter shaped Al6O1920− groups, AlO4 tetrahedra, and AlO5 trigonal bipyramids bridged by BO3 triangles. ► The IR spectrum confirmed the presence of BO3 groups. Band structure calculations indicated that it is a direct band material with the calculated band gap (3.25 eV) close to the observed one (3.10 eV).