Madelung constants for millerite-type structures and for high-pressure GeP-type structures: a contribution to the crystal chemistry of A[5]B[5] compounds
Abstract
Madelung constants were computed for a number of millerite (= lowtemperature NiS) type and high-pressure GeP-type structures, mainly for idealized representatives with all five A–B distances in the AB5 polyhedra made equal. The millerite type proves to be electrostatically less favourable than a theoretical A[5]B[5] structure with symmetry P63/mmc described previously, The same holds for the majority of the representatives of the high-pressure GeP type, notably also for the representative in which the AB5 polyhedron has the same shape as the electrostatically optimal isolated AB5 group of tetragonal symmetry: only models that are very close to the NaCl type are electrostatically more favourable.
The results of the computations agree with the experience that A[5]B[5] structures do not occur for predominantly ionic compounds.
© 2015 Oldenbourg Wissenschaftsverlag GmbH, Rosenheimer Str. 145, 81671 München
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- The crystal structure of germanium dibromide*
- Quadratischer elektrostriktiver Tensor des rhombischen Calciumformiats
- Die Kristallstruktur von Fe2Si, ihre Verwandtschaft zu den Ordnungsstrukturen des α-(Fe,Si)-Mischkristalls und zur Fe5Si3-Struktur
- The behaviour of triplet relationships in the case of a small number of atoms in the unit cell
- The adjunction of antiidentity operations to point groups, including a derivation of the magnetic point groups
- Clinoptilolite: the distribution of potassium atoms and its role in thermal stability
- Die Kristallstruktur von (+)- und (−)-Ru[C6H5(CH3)PCH2CH2,P(C6H5)CH3],Cl2
- Zur Kompensation der elektrostatischen Kräfte bei der Messung elektrooptischer Effekte
- Tables of the Σ1 relationships: triclinic, monoclinic and orthorhombic space groups
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- The crystal structures of α and γ SrUO4
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