scholarly journals Stabilizing the crystal structures of NaFePO4 with Li substitutions

2020 ◽  
Vol 22 (25) ◽  
pp. 13975-13980
Author(s):  
Renhai Wang ◽  
Shunqing Wu ◽  
Feng Zhang ◽  
Xin Zhao ◽  
Zijing Lin ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Structure Database ◽  
Crystal Structure Database

We build a crystal structure database for NaFePO4 by replace Li with Na in LiFePO4, and stabilize the olivine type of NaFePO4 with Li substitutions.

Concerning inorganic crystal structure types

1999 ◽  
Vol 55 (2) ◽  
pp. 147-156 ◽  
Author(s):  
G. Bergerhoff ◽  
M. Berndt ◽  
K. Brandenburg ◽  
T. Degen
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Structure Type ◽  
Inorganic Crystal Structure Database ◽  
Full Information ◽  
Structure Database ◽  
Inorganic Crystal ◽  
The Difference ◽  
Crystal Structure Database

All representatives of an inorganic crystal structure type can be found systematically in the new database SICS (Standardized Inorganic Crystal Structures). It is derived from the Inorganic Crystal Structure Database (ICSD) by selecting the best determination of each phase. In addition, each entry is given in a standardized description and complemented by searchable descriptors \Delta, which give the difference between all structures of an isopointal set. Because of the large number of structures the full information on relationships present can only be found by means of the new database itself. Some examples are given here in printed form. The limitations and the possibilities of expansion of SICS in terms of the concept of `structure types' are demonstrated.

First global analysis of the GSK database of small molecule crystal structures

CrystEngComm ◽  
2021 ◽  
Author(s):  
Leen N. Kalash ◽  
Jason C. Cole ◽  
Royston C. B. Copley ◽  
Colin M. Edge ◽  
Alexandru A. Moldovan ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Crystal Structures ◽  
Small Molecule ◽  
Global Analysis ◽  
Structural Features ◽  
Cambridge Structural Database ◽  
Structure Database ◽  
Structural Database ◽  
Crystal Structure Database

Analysis of the molecular and structural features of the GSK crystal structure database and Cambridge Structural Database leads to improved reliability in hydrogen bond propensity models for pharmaceutical polymorphs.

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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