The introduction of structure types into the Inorganic Crystal Structure Database ICSD
Rudolf Allmann,Roland Hinek +1 more
TLDR
The approach used and the progress made in the assignment of structure types to the crystal structures contained in the ICSD database are reported.Abstract:
Both the approach used and the progress made in the assignment of structure types to the crystal structures contained in the ICSD database are reported. Extending earlier work, an hierarchical set of criteria for the separation of isopointal structures into isoconfigurational structure types is used. It is shown how these criteria, which include the space group (number), Wyckoff sequence and Pearson symbol, c/a ratio, β ranges, ANX formulae and, in certain cases, the necessary elements and forbidden elements, may be used to uniquely identify the representative structure types of the compounds contained in the ICSD database.read more
Citations
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Progress in discovery and structural design of color conversion phosphors for LEDs
Zhiguo Xia,Quanlin Liu +1 more
TL;DR: In this paper, a review of the recent advances in the discovery and structural design of LED phosphors is presented, including the discovery of the novel phosphors from the existing structural models, discovery of new crystal materials by doping and structural modification of the known phosphors.
Journal ArticleDOI
Nomenclature of the garnet supergroup
Edward S. Grew,Andrew J. Locock,Stuart J. Mills,Irina O. Galuskina,Evgeny V. Galuskin,Ulf Hålenius +5 more
TL;DR: The garnet supergroup includes all minerals isostructural with garnet regardless of what elements occupy the four atomic sites, i.e., the supergroup including several chemical classes as discussed by the authors.
Journal ArticleDOI
Inverse Design of Solid-State Materials via a Continuous Representation
Juhwan Noh,Jae-Hoon Kim,Helge S. Stein,Benjamin Sanchez-Lengeling,John M. Gregoire,Alán Aspuru-Guzik,Alán Aspuru-Guzik,Yousung Jung +7 more
TL;DR: This work presents a framework for learning a continuous representation of materials and building a model for new discovery using latent space representation, and suggests computational efficiency of generative models that can explore chemical compositional space effectively by learning the distributions of known materials for crystal structure prediction.
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Machine learning for renewable energy materials
TL;DR: Achieving the 2016 Paris agreement goal of limiting global warming below 2 °C and securing a sustainable energy future require materials innovations in renewable energy technologies.
References
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Book
Pearson's handbook of crystallographic data for intermetallic phases
Pierre Villars,L. d. Calvert +1 more
TL;DR: All crystallographic data are now given in the standard setting according to the International Tables for Crystallography, and the following improvements over the original Pearson's.
Book
Atlas of Zeolite Framework Types
TL;DR: F framework type data sheets (arranged by 3-letter code in alphabetical order) and isotypic material index.
Journal ArticleDOI
STRUCTURE TIDY– a computer program to standardize crystal structure data
L. M. Gelato,E. Parthé +1 more
TL;DR: In this paper, a computer program has been written for the purpose of standardizing crystal structure data according to rules formulated by Parthe & Gelato, which can be used to recognize structures which are isopointal.