An　oxoborate,　(Pb3O)(2)(BO3)(2)WO4,　has　been　prepared　by　solid-state　reaction　methods　below　620　degrees　C.　Single-crystal　XRD　analysis　shows　that　it　crystallizes　in　the　orthorhombic　group　Cmcm　with　a　=　18.480(4)　angstrom,　b　=　6.3567(13)　angstrom,　c　=　11.672(2)　angstrom.　Z　=　4.　The　crystal　structure　is　composed　of　one-dimensional　1/infinity　[Pb3O](4+)　chains　formed　by　corner-sharing　OPb4　tetrahedra.　BO3　and　WO4　groups　are　located　around　the　chains　to　hold　them　together　via　Pb-O　bonds.　The　IR　spectra　further　confirmed　the　presence　of　BO3　groups.　Furthermore　we　have　performed　theoretical　calculations　by　employing　the　all-electron　full　potential　linearized　augmented　plane　wave　(FP-LAPW)　method　to　solve　the　Kohn　Sham　equations.　Starting　from　our　XRD　data　we　have　optimized　the　atomic　positions　by　minimizing　the　forces.　These　are　used　to　calculate　the　electronic　band　structure,　the　atomic　site-decomposed　density　of　states,　electron　charge　density　and　the　chemical　bonding　features.　The　calculated　electronic　band　structure　and　densities　of　states　suggest　that　this　oxoborate　possesses　a　wide　energy　band　gap.　The　valence　band　maxima　and　the　conduction　band　minima　are　located　at　Y　point　in　the　Brillouin　zone　resulting　in　a　direct　energy　band　gap　of　2.3　eV　using　the　local　density　approximation　and　2.6　eV　for　the　Engel-Vosko　generalized　gradient　approximation.　This　compares　well　with　our　experimentally　measured　energy　band　gap　of　2.9　eV.　From　our　calculated　electron　charge　density　distribution,　we　obtain　an　image　of　the　electron　clouds　that　surround　the　molecules　in　the　unit　cell　of　the　crystal.　The　chemical　bonding　features　were　analyzed　and　the　substantial　covalent　interactions　are　observed　between　Pb　and　O,　B　and　O　and　W　and　O　atoms.　(C)　2012　Elsevier　Ltd.　All　rights　reserved.