The role of H2O in controlling bond topology:I. The [6]Mg(SO4)(H2O)n (n = 0–11) structures
The role of H2O in controlling bond topology:I. The [6]Mg(SO4)(H2O)n (n = 0–11) structures
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H2O 在控制键拓扑中的作用：I. [6]Mg(SO4)(H2O)n (n = 0–11) 结构
DOI：
10.1524/zkri.2012.1473
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发表时间：
2012
影响因子：
3.1
通讯作者：
E. Sokolova
中科院分区：
文献类型：
--
作者：
F. Hawthorne;E. Sokolova
摘要 在这里，我们研究了 (H2O) 在控制 Mg(SO4)(H2O)n 形式的简单水合含氧盐化合物中结构单元聚合中的作用。随着结构中 (H2O) 基团数量的增加，MM (M = Mg) 连接数量随着 (H2O) 基团数量（增加）的增加以 1:1 的比例减少，直到没有 M-M 连接留下，然后 M-T (T = S) 连接数量随着 (H2O) 基团数量（增加）减少，直到没有 M-T 连接留下（n = 6）。键拓扑的变化作为 (H2O) 含量的函数是单调的，但 n = 5 除外，其中第五个 (H2O) 基团仅通过氢键保留在结构中，而不是取代 MT 连接。键价理论的价和规则将这些结构中的阴离子配位数限制为[2]、[3]和[4]。图论的握手引理使我们能够推导出一个将阳离子配位数 (Mg = [6], S6+ = [4], H = [2]) 与阴离子配位数联系起来的方程。该方程有四个整数解，Mg(SO4)(H2O)n 结构对应于其中两个解。已知结构 n = 0–2.5、4–7、11；考虑到连通性和配位数随 n 的变化，提出了 Mg(SO4)(H2O)3 可能的结构排列。
Abstract Here, we examine the role of (H2O) in controlling polymerization of structural units in simple hydrated oxysalt compounds of the form Mg(SO4)(H2O)n. As the number of (H2O) groups in the structure increases, the number of M—M (M = Mg) linkages decreases in a 1 : 1 ratio with the (increasing) number of (H2O) groups until no M—M linkages are left, and then the number of M—T (T = S) linkages decreases with the (increasing) number of (H2O) groups until no M—T linkages are left (at n = 6). The change in bond topology is monotonic as a function of (H2O) content except for n = 5 where, instead of replacing an M—T linkage, the fifth (H2O) group is held in the structure by hydrogen bonds only. The valence-sum rule of bond-valence theory constrains the anion-coordination numbers to [2], [3] and [4] in these structures. The handshaking lemma of graph theory allows us to derive an equation relating the coordination numbers of the cations (Mg = [6], S6+ = [4], H = [2]) to the coordination numbers of the anions. There are four integer solutions to this equation, and the Mg(SO4)(H2O)n structures correspond to two of these solutions. Structures are known for n = 0–2.5, 4–7, 11; considering the variations in connectivity and coordination number as a function of n, a possible structural arrangement is proposed for Mg(SO4)(H2O)3.
影响因子：
3.9
作者：
Grevel, Klaus-Dieter;Majzlan, Juraj
通讯作者：
Majzlan, Juraj