International
Tables for Crystallography Volume A Space-group symmetry Edited by Th. Hahn © International Union of Crystallography 2006 |
International Tables for Crystallography (2006). Vol. A. ch. 9.3, p. 756
|
In Section 9.2.2,
a `reduced basis' of a lattice is defined which permits a unique representation of this lattice. It was introduced into crystallography by Niggli (1928)
and incorporated into International Tables for X-ray Crystallography (1969)
, Vol. I. Originating from algebra (Eisenstein, 1851
), a reduced basis is defined in a rather complicated manner [conditions (9.2.2.2a
) to (9.2.2.5f) in Section 9.2.2
] and lacks any geometrical meaning. A cell spanned by a reduced basis is called the Niggli cell.
However, unique primitive cells may be introduced also in other ways that – unlike the Niggli cell1 – have significant geometrical features based mainly on extremal principles (Gruber, 1989). We shall describe some of them below.
If a (primitive) cell of the lattice L fulfils the condition on the set of all primitive cells of L, we call it a Buerger cell. This cell need not be unique with regard to its shape in the lattice. There exist lattices with 1, 2, 3, 4 and 5 (but not more) Buerger cells differing in shape. The uniqueness can be achieved by various additional conditions. In this way, we can arrive at the following four reduced cells:
Equivalent definitions can be obtained by replacing the term `surface' in (i) and (ii)
by the expression
or
and by replacing the `deviation' in (iii) and (iv) by
or
A Buerger cell can agree with more than one of the definitions
For example, if a lattice has only one Buerger cell, then this cell agrees with all the definitions in (9.3.1.1)
. However, there exist also Buerger cells that are in agreement with none of them. Thus, the definitions (9.3.1.1)
do not imply a partition of Buerger cells into classes.
It appears that case (iv) coincides with the Niggli cell. This is important because this cell can now be defined by a simple geometrical property instead of a complicated system of conditions.
Further reduced cells can be obtained by applying the definitions (9.3.1.1) to the reciprocal lattice. Then, to a Buerger cell in the reciprocal lattice, there corresponds a primitive cell with absolute minimum surface4 in the direct lattice.
The reduced cells according to the definitions (9.3.1.1) can be recognized by means of a table and found in the lattice by means of algorithms. Detailed mutual relationships between them have been ascertained.
References



