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Theoretical and experimental study of Si,Al distribution rule in tectoaluminosilicate minerals

构造铝硅酸盐矿物中Si、Al分布规律的理论与实验研究

基本信息

批准号：
60430016
负责人：
SATO Mitsuo
金额：
$ 10.24万
依托单位：
Gunma University
依托单位国家：
日本
项目类别：
Grant-in-Aid for General Scientific Research (A)
财政年份：
1985
资助国家：
日本
起止时间：
1985 至 1986
项目状态：
已结题

项目摘要

1. Characterization of Si,Al distributionSi,Al distribution on the tectoaluminosilicate frameworks was characterized by introducing a new concept of substituted concentric cluster(SCCL). It was disclosed that various kinds of Si,Al distribution on the framework are fairly reflected on the types and the frequencies of the SCCL , and the connective relations between Si and Al atoms are clearly visualized on the SCCL.2. Prediction of Si,Al distributionA graph theoretical derivation of the possible SCCLs was tried under the restriction of Loewenstein (avoidance rule of Al-Al pair in the 1st neighbor) as well as Dempsey rule (minimization rule of Al-Al pairs in the 2nd neighbor). The 1st SCCLs were obtained by an application of simplex method, while the 2nd SCCLs by using a mathematical vector relation . Si and Al distribution on a given framework could be predicted by assigning the above SCCLs on the framework. In order to avoid the production of infinite combinations of them. special attention was paied on the translational symmetry of the framework and the compatibility relationship of the SCCLs to be combined. 3-dimensional computer graphics method was newly developed for the procedure.3. Determination of Si,Al distribution by X-ray diffraction methodIn order to confirm the predicted Si,Al distribution , crystal structure of scapolite mineral, which forms a complete solid solution between Al/Si = 3 and 1 , was determined by X-ray diffraction method. Data were collected using a four circle automatic X-ray diffratometer, Rigaku AFC-M. Bond distances between T(Si,Al) and 0 atoms were closely examined and found that the T - 0 distance was significantly longer than the other T , T - 0 distaces. This indicated that the probability of Al occupancy at site 2 was very high. The distribution was completely consistent with one of the predicted ones.

1.硅、铝分布的表征引入了取代同心团簇（SCCL）的概念，对硅、铝在构造铝硅酸盐骨架上的分布进行了表征。结果表明，硅、铝在骨架上的各种分布在SCCL的类型和频率上得到了较好的反映，硅、铝原子间的连接关系在SCCL上得到了清晰的显示.在Loewenstein（第一邻体中Al-Al对的回避规则）和Dempsey（第二邻体中Al-Al对的最小化规则）的限制下，对可能的SCCL进行了图论推导。第一个SCCL是通过单纯形法的应用，而第二个SCCL是通过使用一个数学向量关系。Si和Al在给定框架上的分布可以通过将上述SCCL分配到框架上来预测。以避免它们的无限组合的产生。特别注意了框架的平移对称性和要组合的SCCL的相容性关系。3-提出了一种新的三维计算机图形学方法. X射线衍射法测定硅、铝分布为了证实预测的硅、铝分布，用X射线衍射法测定了在Al/Si = 3 ~ 1之间形成完全固溶体的方柱石矿物的晶体结构。使用四圈自动X射线衍射仪Rigaku AFC-M收集数据。仔细检查了T（Si，Al）和O原子之间的键距，发现T - 0键距明显大于其它T，T - 0键距。这表明Al在位点2被占据的概率非常高。该分布与其中一个预测的分布完全一致。