FORTRAN Program "PHYLS" for the Geometrical Prediction of the Structures of 1M and $2M_1$ 2:1 Phyllosilicates Having Space Groups C2/m, C2, and C2/c

공간군 C2/m, C2, 및 C2/c를 갖는 1M 및 $2M_1$ 2:1 층상 규산염 광물 구조의 기하학적 예측을 위한 포트란 프로그램 "PHYLS"

FORTRAN program PHYLS was developed to model the structures of 2:1 1M and 2M1 phyllosilicates on the basis of geometrical analyses. Input to PHYLS requires the chemical composition and d(001) spacing of the mineral. The output from PHYLS consists of the coordinates of the crystallographically independent sites in the unit cell, and such structural parameters as the cell dimensions, interaxial angle, cell volume, interatomic distances, and deformation angles of the polyhedra. PHYLS can generate these structural details according to the user's choice of space group and cation configuration. User can choose one of such space groups as C2/m, C2,and C2/c and such cation configurations as random and ordered tetrachedral/octahedral cation configurations. PHYLS simulated the structures of dioctahedral and trioctahedral phyllosilicates having random tetrahedral cation configuration fairly close to the reported experimentally determined structures. In contrast, the simulated structures for ordered tetrahedral cation configurations showed greater deviation from the experimentally determined structures than those for random configurations. However, if the cations were partially ordered and the sizes of the tetrahedra became similar, the simulated PHYLS may be helpful in various investigations on the relationships between structures and physicochemical properties of the phyllosilicates.