电负性
化学计量学
碱金属
化学
协调数
晶体结构
碱土金属
离子
拓扑(电路)
正式收费
电荷(物理)
结晶学
无机化学
计算化学
分子
物理化学
物理
量子力学
数学
组合数学
有机化学
标识
DOI:10.1016/j.solidstatesciences.2015.07.007
摘要
The notion of a “size” of the ions plays an important role in crystal chemistry. In this paper we demonstrate how “size” varies with the combination of elements and also with varying stoichiometric composition of a compound taking the A-Ti-O series (A = Li, Na, K, Mg, Ca, Sr, Ba) as an example. We analyse the correlation between the topology of a structure, i.e. the coordination geometry and the distances observed, and the charges of the atoms as derived from a Bader analysis of the electron distribution which has been calculated in DFT relaxations of the structures. We demonstrate how charge relations of the atoms in specific stoichiometric relations are strictly fixed within small ranges which are constraint by electronegativity differences of the constituting atoms and how atomic charges are “delicately” balanced by minute movements of the atoms and changes in coordination. The balance of charges proves to be a decisive structure determining parameter.
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