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Yellow, transparent single crystals were synthesized from the elements in tin as solvent at 1500\u2009\u00b0C in h\u2010BN crucibles in arc\u2010welded Ta ampoules. Li<jats:sub>2<\/jats:sub>B<jats:sub>12<\/jats:sub>Si<jats:sub>2<\/jats:sub> crystallizes orthorhombic in the space group <jats:italic>Cmce<\/jats:italic> (no.\u200564) with <jats:italic>a<\/jats:italic>=6.1060(6), <jats:italic>b<\/jats:italic>=10.9794(14), <jats:italic>c<\/jats:italic>=8.4050(8)\u2005\u00c5, and <jats:italic>Z<\/jats:italic>=4. The crystal structure is characterized by a covalent network of B<jats:sub>12<\/jats:sub> icosahedra connected by Si atoms and Li atoms located in interstitial spaces. The structure is closely related to that of MgB<jats:sub>12<\/jats:sub>Si<jats:sub>2<\/jats:sub> and fulfils the electron\u2010counting rules of Wade and Longuet\u2010Higgins. Measurements of Vickers (<jats:italic>H<\/jats:italic><jats:sub>V<\/jats:sub>=20.3\u2005GPa) and Knoop microhardness (<jats:italic>H<\/jats:italic><jats:sub>K<\/jats:sub>=20.4\u2005GPa) revealed that Li<jats:sub>2<\/jats:sub>B<jats:sub>12<\/jats:sub>Si<jats:sub>2<\/jats:sub> is a hard material. The band gap was determined experimentally and calculated by theoretical means. UV\/Vis spectra revealed a band gap of 2.27\u2005eV, with which the calculated value of 2.1\u2005eV agrees well. The IR and Raman spectra show the expected oscillations of icosahedral networks. Theoretical investigations of bonding in this structure were carried out with the FP\u2010LAPW method. The results confirm the applicability of simple electron\u2010counting rules and enable some structural specialties to be explained in more detail.<\/jats:p>","DOI":"10.1002\/chem.200701949","type":"journal-article","created":{"date-parts":[[2008,7,10]],"date-time":"2008-07-10T10:04:00Z","timestamp":1215684240000},"page":"7331-7342","source":"Crossref","is-referenced-by-count":40,"title":["Li<sub>2<\/sub>B<sub>12<\/sub>Si<sub>2<\/sub>: The First Ternary Compound in the System Li\/B\/Si: Synthesis, Crystal Structure, Hardness, Spectroscopic Investigations, and Electronic Structure"],"prefix":"10.1002","volume":"14","author":[{"given":"Natascha","family":"Vojteer","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Melanie","family":"Schroeder","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Caroline","family":"R\u00f6hr","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Harald","family":"Hillebrecht","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2008,8,6]]},"reference":[{"key":"e_1_2_6_1_2","unstructured":"\u00a0"},{"key":"e_1_2_6_2_2","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-642-66620-9"},{"key":"e_1_2_6_3_2","volume-title":"Encyclopedia of Inorganic Chemistry","author":"Lundstr\u00f6m T.","year":"1994"},{"key":"e_1_2_6_4_2","unstructured":"\u00a0"},{"key":"e_1_2_6_5_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.881112"},{"key":"e_1_2_6_6_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.48.1468"},{"key":"e_1_2_6_7_2","doi-asserted-by":"publisher","DOI":"10.1088\/0034-4885\/51\/4\/001"},{"key":"e_1_2_6_8_2","unstructured":"\u00a0"},{"key":"e_1_2_6_9_2","doi-asserted-by":"publisher","DOI":"10.1002\/adma.19940060705"},{"key":"e_1_2_6_10_2","doi-asserted-by":"publisher","DOI":"10.1002\/ciuz.19880220304"},{"key":"e_1_2_6_11_2","unstructured":"\u00a0"},{"key":"e_1_2_6_12_2","doi-asserted-by":"publisher","DOI":"10.1002\/9780470320280.ch27"},{"key":"e_1_2_6_13_2","doi-asserted-by":"publisher","DOI":"10.1111\/j.1151-2916.1995.tb08801.x"},{"key":"e_1_2_6_14_2","doi-asserted-by":"publisher","DOI":"10.1039\/b618493f"},{"key":"e_1_2_6_15_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.200502325"},{"key":"e_1_2_6_15_3","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200502325"},{"key":"e_1_2_6_16_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.jssc.2006.02.013"},{"key":"e_1_2_6_17_2","unstructured":"\u00a0"},{"key":"e_1_2_6_18_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0065-2792(08)60027-8"},{"key":"e_1_2_6_19_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0065-2792(08)60253-8"},{"key":"e_1_2_6_20_2","doi-asserted-by":"publisher","DOI":"10.1098\/rspa.1955.0115"},{"key":"e_1_2_6_21_2","unstructured":"\u00a0"},{"key":"e_1_2_6_22_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.19961082116"},{"key":"e_1_2_6_22_3","doi-asserted-by":"publisher","DOI":"10.1002\/anie.199624991"},{"key":"e_1_2_6_23_2","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1521-3757(19980403)110:7<981::AID-ANGE981>3.0.CO;2-X"},{"key":"e_1_2_6_23_3","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1521-3773(19980420)37:7<935::AID-ANIE935>3.0.CO;2-0"},{"key":"e_1_2_6_24_2","doi-asserted-by":"publisher","DOI":"10.1002\/1521-3757(20010417)113:8<1492::AID-ANGE1492>3.0.CO;2-V"},{"key":"e_1_2_6_24_3","doi-asserted-by":"publisher","DOI":"10.1002\/1521-3773(20010417)40:8<1445::AID-ANIE1445>3.0.CO;2-0"},{"key":"e_1_2_6_25_2","unstructured":"V.Adasch K.\u2010U.Hess H.Hillebrecht DE\u2010OS 102004014315 2005; ["},{"key":"e_1_2_6_25_3","first-page":"142","year":"2005","journal-title":"Chem. 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