![]() ![]() Silicon and boron species share a crystallographic site, and the Si/B distribution induces different possible arrangements of the chains which are discussed in light of DFT calculations. Solid-state 29Si and 11B NMR experiments have confirmed the existence of finite chains along the c axis, formed by corner-sharing SiO 4 tetrahedra and BO 3 units. ![]() CaSi 1/3B 2/3O 8/3 is found to crystallize in the Pna2 1 (no. The crystallographic structure was determined ab initio using electron diffraction information and the charge flipping algorithm performed on synchrotron and neutron powder diffraction data collected in situ at high temperature. Synthesis was carried out by complete crystallization on annealing from a corresponding glassy composition in the widely studied CaO–SiO 2–B 2O 3 ternary system. This article reports on the identification, synthesis, and in-situ structure determination of a new crystalline calcium borosilicate compound of composition CaSi 1/3B 2/3O 8/3. ![]()
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