The structure and quantum chemistry studies of 3CaO · 3Al2O3 · SrSO4

✍ Scribed by Xiuji Feng; Xin Cheng

• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Weight: 549 KB
• Volume: 26
• Category: Article
• ISSN: 0008-8846
• DOI: 10.1016/0008-8846(96)00063-4

✦ Synopsis

The 3CaO l 3Al,O, l SrSO, single crystals are prepared and defined with PbCl, as a flux. By means of structure analyzing the overall crystal parameters are obtained. The space group is IBm, and unit cell parameter is a = 9.210(4)A. Atomic coordinates, bond lengths and angles are refined. By a SCC-DV-X, method of quantum chemistry the molecular structures of 3CaO l 3Al,O, l SrSO, and 3Ca0 l 3Al,O, l BaSO, are discussed in detail. The Fermi energy, bond order, population, net charge and covalent bond order of molecular structures are obtained. Possessing higher net charge of Ba atoms, lower atomic bond order and covalent bond order of Ba and Ba-0 bond than those of Sr and Sr-0 bond in 3CaO l 3Al,O, l SrSO,, 3CaO l 3Al,O, l BaSO, has higher hydration activity and initial rate of hydration.