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At <jats:italic>P<\/jats:italic>=1\u2005atm, predictions are offered for several known compounds, the structures of which have not yet been determined experimentally. Specifically, at 1\u2005atm, we predict a structure of <jats:italic>R<\/jats:italic><jats:styled-content>$\\bar 3$<jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/tex2gif-ueqn-1.gif\" xlink:title=\"equation image\"\/><\/jats:styled-content><jats:italic>m<\/jats:italic> symmetry for the compound Be<jats:sub>2<\/jats:sub>B<jats:sub>3<\/jats:sub>, seen experimentally at high temperatures, which contains interesting BeBBBBe rods; and for the compound BeB<jats:sub>4<\/jats:sub> we calculate metastability with respect to the elements with a structure similar to MgB<jats:sub>4<\/jats:sub>, which is quickly replaced as the pressure is elevated by a <jats:italic>Cmcm<\/jats:italic> structure that features 6\u2010 and 4\u2010membered rings in B cages, with Be interstitials. For another high\u2010temperature compound, Be<jats:sub>2<\/jats:sub>B, we confirm the CaF<jats:sub>2<\/jats:sub> structure, but find a competitive and actually slightly more stable ground\u2010state structure of <jats:italic>C<\/jats:italic>2\/<jats:italic>m<\/jats:italic> symmetry that features B<jats:sub>2<\/jats:sub> pairs. In the case of BeB<jats:sub>2<\/jats:sub>, a material for which the stoichiometry has been the subject of debate, we have a clear prediction of a stable <jats:italic>F<\/jats:italic><jats:styled-content>$\\bar 4$<jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/tex2gif-ueqn-2.gif\" xlink:title=\"equation image\"\/><\/jats:styled-content>3<jats:italic>m<\/jats:italic> structure at <jats:italic>P<\/jats:italic>=1\u2005atm. It has a diamondoid structure that is based on cubic (lower P) or hexagonal (higher P) diamond networks of B, but with Be in the interstices. This Zintl structure is a semiconductor at low and intermediate pressures. At higher pressures, BeB<jats:sub>2<\/jats:sub> dominates the phase diagram. In general, the Zintl\u2013Klemm concept of effective electron transfer from the more electropositive ion and bond formation among the resulting anions has proven useful in analyzing the structural preferences of many compositions in the Be\uf8ffB system at <jats:italic>P<\/jats:italic>=1\u2005atm and at elevated pressures. An unusual feature of this binary system is that the 1:1 BeB stoichiometry never appears to reach stability in the static limit, although it comes close, as does Be<jats:sub>17<\/jats:sub>B<jats:sub>12<\/jats:sub>. Also stable at high pressures are stoichiometries BeB<jats:sub>3<\/jats:sub>, BeB<jats:sub>4<\/jats:sub>, and Be<jats:sub>5<\/jats:sub>B<jats:sub>2<\/jats:sub>.<\/jats:p>","DOI":"10.1002\/chem.201203890","type":"journal-article","created":{"date-parts":[[2013,2,11]],"date-time":"2013-02-11T08:46:56Z","timestamp":1360572416000},"page":"4184-4197","source":"Crossref","is-referenced-by-count":32,"title":["Binary Compounds of Boron and Beryllium: A Rich Structural Arena with Space for Predictions"],"prefix":"10.1002","volume":"19","author":[{"given":"Andreas","family":"Hermann","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"N. 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