- Title Pages
- Title Pages
- Dedicated to <b>Hartmut Baärnighausen</b> and <b>Hans Wondratschek</b>
- Preface
- List of symbols
- 1 Introduction
- 2 Basics of crystallography, part 1
- 3 Mappings
- 4 Basics of crystallography, part 2
- 5 Group theory
- 6 Basics of crystallography, part 3
- 7 Subgroups and supergroups of point and space groups
- 8 Conjugate subgroups, normalizers and equivalent descriptions of crystal structures
- 9 How to handle space groups
- 10 The group-theoretical presentation of crystal-chemical relationships
- 11 Symmetry relations between related crystal structures
- 12 Pitfalls when setting up group-subgroup relations
- 13 Derivation of crystal structures from closest packings of spheres
- 14 Crystal structures of molecular compounds
- 15 Symmetry relations at phase transitions
- 16 Topotactic reactions
- 17 Group—subgroup relations as an aid for structure determination
- 18 Prediction of possible structure types
- 19 Historical remarks
- Appendices
- A Isomorphic subgroups
- B On the theory of phase transitions
- C Symmetry species
- D Solutions to the exercises
- References
- Glossary
- Index

# Prediction of possible structure types

# Prediction of possible structure types

- Chapter:
- (p.235) 18 Prediction of possible structure types
- Source:
- Symmetry Relationships between Crystal Structures
- Author(s):
### Ulrich Müller

- Publisher:
- Oxford University Press

After selection of an arsitotype (e.g., a hexagonal closest packing of spheres) and a structural principle (e.g., the occupation of octahedral interstices in this packing), it is possible to derive all possible crystal structures that meet these initial conditions. A Bärnighausen tree reveals which space groups may appear. For each space group of the tree it can be calculated how many different structure types can adopt this space group. This is done with mathematical enumeration theorems and combinatorial computations. Given a molecular structure and a packing principle, one can derive which space groups are possible. Such considerations can even help to solve the crystal structures of disordered crystals exhibiting diffuse X-ray diffraction streaks.

*Keywords:*
space groups, enumeration theorems, molecular structure

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- Title Pages
- Title Pages
- Dedicated to <b>Hartmut Baärnighausen</b> and <b>Hans Wondratschek</b>
- Preface
- List of symbols
- 1 Introduction
- 2 Basics of crystallography, part 1
- 3 Mappings
- 4 Basics of crystallography, part 2
- 5 Group theory
- 6 Basics of crystallography, part 3
- 7 Subgroups and supergroups of point and space groups
- 8 Conjugate subgroups, normalizers and equivalent descriptions of crystal structures
- 9 How to handle space groups
- 10 The group-theoretical presentation of crystal-chemical relationships
- 11 Symmetry relations between related crystal structures
- 12 Pitfalls when setting up group-subgroup relations
- 13 Derivation of crystal structures from closest packings of spheres
- 14 Crystal structures of molecular compounds
- 15 Symmetry relations at phase transitions
- 16 Topotactic reactions
- 17 Group—subgroup relations as an aid for structure determination
- 18 Prediction of possible structure types
- 19 Historical remarks
- Appendices
- A Isomorphic subgroups
- B On the theory of phase transitions
- C Symmetry species
- D Solutions to the exercises
- References
- Glossary
- Index