【摘 要】
：
With the introduction of an alkali metal into the B- O framework,two new alkali metal borate crystals,Li5Cs2B7O14 and Li4CsB5O10,have been obtained for the
【机 构】
：
Key Laboratory of Functional Materials and Devices for Special Environments,Xinjiang Technical Insti
【出 处】
：
第八届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
With the introduction of an alkali metal into the B- O framework,two new alkali metal borate crystals,Li5Cs2B7O14 and Li4CsB5O10,have been obtained for the first time.Both compounds obey a general formula of LimCsnBm+nO2(m+n)(m+n = 5,7; m > n).The two crystals have different three-dimensional(3D)framework structures composed by LiOn(n = 4,5),CsO10,BO3,and BO4 units.Li5Cs2B7O14 crystallizes into the polar and noncentrosymmetric space group Ama2,while Li4CsB5O10 belongs to the nonpolar and centrosymmetric space group P21/c.Detailed structure comparison analysis indicates that the different arrangements of the anionic groups in LimCs7-mB7O14(m = 4,5)and LimCs5mB5O10(m = 3,4)may arise from the cation size effects,bond-valence requirements,and differences of coordination environment.In addition,in order to get better understandings of electronic structures and linear optical properties,we also carried out first-principle theoretical studies.
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