A three-dimensional lead borate with a fluorite net constructed from different cluster building units

摘要

Presented here is a new three-dimensional lead borate, namely, PbB2O4 (denoted as SCU-8). This compound has a fluorite net constructed from two different cyclic building units: 4-connected Pb3O6 cluster and 8-connected B12O24 cluster. It is a wide-gap semiconductor with the band gap of 4.0 eV. The band structure and density of states of the compound were also calculated based on density functional theory. (C) 2017 Published by Elsevier B.V.