The geometry of Niggli reduction: BGAOL - embedding Niggli reduction and analysis of boundaries

被引:28
作者
Andrews, Lawrence C. [1 ]
Bernstein, Herbert J. [2 ]
机构
[1] Micro Encoder Inc, Kirkland, WA 98034 USA
[2] Dowling Coll, Shirley, NY 11967 USA
来源
JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2014年 / 47卷
关键词
BRAVAIS-LATTICE; REDUCED CELLS; SYMMETRY; POINTS;
D O I
10.1107/S1600576713031002
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Niggli reduction can be viewed as a series of operations in a six-dimensional space derived from the metric tensor. An implicit embedding of the space of Niggli-reduced cells in a higher-dimensional space to facilitate calculation of distances between cells is described. This distance metric is used to create a program, BGAOL, for Bravais lattice determination. Results from BGAOL are compared with results from other metric based Bravais lattice determination algorithms. This embedding depends on understanding the boundary polytopes of the Niggli-reduced cone N in the six-dimensional space G(6). This article describes an investigation of the boundary polytopes of the Niggli-reduced cone N in the six-dimensional space G(6) by algebraic analysis and organized random probing of regions near one-, two-, three-, four-, five-, six-, seven-and eightfold boundary polytope intersections. The discussion of valid boundary polytopes is limited to those avoiding the mathematically interesting but crystallographically impossible cases of zero-length cell edges. Combinations of boundary polytopes without a valid intersection in the closure of the Niggli cone or with an intersection that would force a cell edge to zero or without neighboring probe points are eliminated. In all, 216 boundary polytopes are found. There are 15 five-dimensional boundary polytopes of the full G(6) Niggli cone N.
引用
收藏
页码:346 / 359
页数:14
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