The nature of NO-bonding in N-oxide group

2015 ◽  
Vol 17 (25) ◽  
pp. 16375-16387 ◽  
Author(s):  
Marlena Łukomska ◽  
Agnieszka J. Rybarczyk-Pirek ◽  
Mirosław Jabłoński ◽  
Marcin Palusiak
Keyword(s):  
Crystal Structure ◽  
Statistical Analysis ◽  
Theoretical Calculations ◽  
Structure Database ◽  
Oxide Group ◽  
Crystal Structure Database ◽  
Bonded Complexes

The nature of the NO-bond in the N-oxide group is investigated by means of combined theoretical calculations (including QTAIM and NBO/NRT approaches) and statistical analysis of the content of crystal structure database. The analysis of hydrogen- and halogen-bonded complexes of the N-oxides reveals strong Lewis basicity of the N-oxide group.

Systematic prediction of new ferroelectrics in space groups P31 and P32

2003 ◽  
Vol 59 (5) ◽  
pp. 541-556 ◽  
Author(s):  
S. C. Abrahams
Keyword(s):  
Crystal Structure ◽  
Confidence Level ◽  
Inorganic Crystal Structure Database ◽  
Space Group ◽  
Space Groups ◽  
Structure Database ◽  
Inorganic Crystal ◽  
Atomic Coordinates ◽  
Crystal Structure Database

Release 2002/2 of the Inorganic Crystal Structure Database (FIZ Karlsruhe, Germany, and Institute Laue–Langevin, Grenoble, France) contains 62 entries in space group P31 and ten entries in space group P32 for 49 different materials including eight families with two or more isostructural members. The structural criteria for ferroelectricity are satisfied for 16 new structure types at a confidence level that depends on the reliability of each determination. LaBGeO5, a mineral with stillwellite structure, was previously reported as ferroelectric and forms an additional family with seven other members or related structures that satisfy the criteria. Ten structures reported in space group P31 or P32 are dubious or incorrect, with atomic coordinates that satisfy supergroup symmetry. One material is probably pyroelectric but is unlikely to become ferroelectric, and three others are either incompletely solved or incompletely refined. Among the predicted new ferroelectrics are Cu2BaGeS4, Fe3(Fe,Si)O4(OH)5, Se4S5, K2HCr2AsO10, IV-RbNO3, Rb2Sc(NO3)5, Na3ReO5, Nd14(GeO4)2(BO3)6O8, CsHgCl3, Ba2Cu2AlF11, KYF4, SrS2O6·4H2O, Cu3PbTeO6(OH)2, ReH(CO)4, Ni2(NH3)9Mo(CN)8·2H2O and the 6T polytype of Ca1.89Ta1.80Sm0.16Ti0.10O7, in addition to β-LaBSiO5, PbBAsO5 and BaBAsO5 in the stillwellite family.

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