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Structure Maps (structure + map)

Distribution by Scientific Domains
Chemistry100%

Selected Abstracts

ChemInform Abstract: Structure Prediction Using Our Semiempirical Structure Map: The Crystal Structure of the New Arsenide ZrTiAs.

CHEMINFORM, Issue 3 2002
Chi-Shen Lee
Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source]

Architecture of crystal structures from square planes

ACTA CRYSTALLOGRAPHICA SECTION B, Issue 5 2000
J. Hauck
The crystal structures of ordered b.c.c. (body-centered cubic), f.c.c. (face-centered cubic) or primitive cubic alloys and related NaCl, ZnS or CaF derivative structures are characterized by the self-coordination numbers , of the A atoms with A atoms. Structures with identical and values for all A atoms are at the corners of and structure maps, and can be analyzed for attractive or repulsive interactions of A atoms. Most observed structures are at the borders of the structure map and can be obtained by ,10 different combinations of structural units. The different combination mechanisms explain e.g. the shear structures of CuAu II or and the occurrence of vacancies in NaCl-related structures like NbO. [source]

Structural stability and formability of ABO3 -type perovskite compounds

ACTA CRYSTALLOGRAPHICA SECTION B, Issue 6 2007
Huan Zhang
On the basis of the bond-valence model (BVM) and structure-map technology, the structural stability and formability of ABO3 -type perovskite compounds were investigated in 376 ABO3 -type compounds. A new criterion of structural stability for ABO3 -type perovskite compounds has been established by the bond-valence calculated tolerance factors, which are in the range 0.822,1.139. All global instability indices for ABO3 -type perovskite compounds are found to be less than 1.2,v.u. (valence units) and increase with a decrease in oxidation state of the B cations (i.e. structural stability in the formation of an ideal cubic perovskite follows the order A+B5+O3 -type > A2+B4+O3 -type > A3+B3+O3 -type). Three new two-dimensional structure maps were constructed based on the ideal A,O and B,O bond distances derived from the BVM. These maps indicate the likelihood of particular perovskite compounds being formed. The present work enables novel perovskite and perovskite-related compounds to be explored by screening all the possible elemental combinations in future crystal engineering. [source]

Architecture of crystal structures from square planes

ACTA CRYSTALLOGRAPHICA SECTION B, Issue 5 2000
J. Hauck
The crystal structures of ordered b.c.c. (body-centered cubic), f.c.c. (face-centered cubic) or primitive cubic alloys and related NaCl, ZnS or CaF derivative structures are characterized by the self-coordination numbers , of the A atoms with A atoms. Structures with identical and values for all A atoms are at the corners of and structure maps, and can be analyzed for attractive or repulsive interactions of A atoms. Most observed structures are at the borders of the structure map and can be obtained by ,10 different combinations of structural units. The different combination mechanisms explain e.g. the shear structures of CuAu II or and the occurrence of vacancies in NaCl-related structures like NbO. [source]