A Priori Prediction of Crystal Structures Conferences

abstract

• AbstractThe arrangement of atoms in a crystal is determined by two factors, the bonding preferences of individual atoms (giving rise to short range order), and the translational symmetry operations of the space group (giving rise to long range order). Chemical rules can be used to determine which atoms are bonded, and hence the maximum possible symmetry of the formula unit. Space group theory is then used to find the space groups that are compatible with this symmetry. In favourable cases, using the principle of maximum symmetry, the structure can be completely determined, but in all cases the analysis yields insights into the restrictions that determine what crystal structures might be possible.

authors

• Brown, Ian David

status

• published 

publication date

• 1996

published in

• Materials Research Society Symposium - Proceedings  Journal

presented at event

• Symposium on Solid-State Chemistry of Inorganic Materials  Conference

keywords

• Chemistry
• Chemistry, Inorganic & Nuclear
• Materials Science
• Materials Science, Multidisciplinary
• Physical Sciences
• Science & Technology
• Technology

Digital Object Identifier (DOI)

• 10.1557/proc-453-185

International Standard Book Number (ISBN) 10

• 1-55899-357-6

start page

• 185

end page

• 189

volume

• 453