Structures of minerals with OH attached to Si and their properties.

1. 利用x射线单晶反采集数据，采用最小二乘法对日本群马县三巴川富铝水泵矿的晶体结构进行了细化。氢原子的位置是根据不同的傅里叶图确定的，并且与键价计算的结果一致。该晶体具有以下特点：双四面体单元[Si_2O_6(OH)]具有一个氢氧根直接与Si原子相连的特征；两种八面体中的一种优先被铝离子占据；另一个八面体位置被二价和三价离子占据，后一个位置的电荷由氢原子的数量来补偿。我们没有发现Fe和Mn的单泵晶。利用x射线单晶衍射数据对日本福井县中atatsu矿P/nnc维苏岩的晶体结构进行了细化。从键价计算，质子供体原子是O（11）和O（10）。b位（方形金字塔）有一半被铁原子占据。与此项目相关的其他研究。3(1)晶体结构的细化：三晶石和Ag_3AsSe_3。利用x射线单晶衍射数据，研究了正交i型三棱石的结构随温度的变化，并对高温三棱石进行了高阶热运动张量分析。利用高阶热运动张量对Ag_3AsSe_3的晶体结构进行了细化。3(2)与金泽医科大学的Masanori Matsui合作，利用基于能量最小化的计算模型研究了MgSiO_3高压相的结构和弹性特性。3(3)与德国的wiladatschek合作，研究了MgSiO_3的晶体轨道。导出了平面的非特征轨道。

1. Refinement of the crystal structure of Al-rich pumpellyite from Sanbagawa, Gunma Prefecture, Japan, was carried out by a least squares method with X-ray single-crystal counter-collected data. The positions of hydrogen atoms have been determined based on the difference Fourier maps, and are consistent with the results deduced from bond-valence calculations. This crystal has the following characters: the double tetrahedral unit [Si_2O_6(OH)] characteristically has a hydroxide group directly attached to Si atom; one of two kinds of octahedral sites is occupied by an aluminum ion in preference to the others; the other octahedral site if occupied by both divalent and trivalent ions , and the electric charge of the latter site is compensted by the amount of hydrogen atoms. We could not find Fe and Mn single pumpellyite crystals.2. Refinement of the crystal structure of P/nnc-vesuvianite from Nakatatsu mine, Fukui Prefecture, Japan,was done using X-ray single - crystal diffraction data. From bond-valence calculations, the proton donor atoms are both O (11) and O (10). The B-sites(square pyramid ) are half occupied by Fe atoms3. Other studies related to this project.3(1) Crystal structure refinements tridymite and Ag_3AsSe_3. structural change of orthorhombic-I tridymite with temperature and high-order thermal motion tensor analyses of high temperature tridymite have been carried out using X-ray single -crystal diffraction data. The crystal structure of Ag_3AsSe_3 has been refined based on high-order thermal motion tensors.3(2) The structural and elastic properties of high-pressure phases of MgSiO_3 are investigated with a computational model based on energy minimization in collaboration with Masanori Matsui, Kanazawa Medical University.3(3) The crystallographic orbits have been studied in collaboration with Wondratschek, Germany. The non-characteristic orbits of the plane have been derived.