PREDICTING THE CRYSTAL STRUCTURE OF BERYL FROM THE CHEMICAL
COMPOSITION

J 2023

PREDICTING THE CRYSTAL STRUCTURE OF BERYL FROM THE CHEMICAL COMPOSITION

HENRY, Rhiana E; Lee A GROAT; Jan CEMPÍREK; Radek ŠKODA; Markéta HOLÁ et. al.

Základní údaje

Originální název

PREDICTING THE CRYSTAL STRUCTURE OF BERYL FROM THE CHEMICAL COMPOSITION

Autoři

HENRY, Rhiana E; Lee A GROAT; Jan CEMPÍREK; Radek ŠKODA a Markéta HOLÁ

Vydání

CANADIAN JOURNAL OF MINERALOGY AND PETROLOGY, QUEBEC, MINERALOGICAL ASSOC CANADA, 2023, 2817-1713

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10504 Mineralogy

Stát vydavatele

Kanada

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Kód RIV

RIV/00216224:14310/23:00132513

Organizační jednotka

Přírodovědecká fakulta

DOI

https://doi.org/10.3749/2200034

UT WoS

001076084100011

EID Scopus

2-s2.0-105021373122

Klíčová slova anglicky

beryl; crystal-chemistry; mineralogy; crystal-structure prediction; crystallography; natural mineral kinds; beryllium; silicate minerals

Štítky

14313010, 14315010, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 2. 12. 2025 10:55, Mgr. Marie Novosadová Šípková, DiS.

Anotace

V originále

Crystal-structure prediction is a challenging topic. Few models have been developed that use the chemical composition of a known compound to determine a complete crystal structure. A complete structural model should include all major bond lengths and angles, atomic coordinates, polyhedral volumes and distortions, and unit-cell parameters. The mineral beryl is used here to develop such a model.

Citovat

HENRY, Rhiana E; Lee A GROAT; Jan CEMPÍREK; Radek ŠKODA a Markéta HOLÁ. PREDICTING THE CRYSTAL STRUCTURE OF BERYL FROM THE CHEMICAL COMPOSITION. CANADIAN JOURNAL OF MINERALOGY AND PETROLOGY. QUEBEC: MINERALOGICAL ASSOC CANADA, 2023, roč. 61, č. 4, s. 873-897. ISSN 2817-1713. Dostupné z: https://doi.org/10.3749/2200034.

@article{2349299,
   author = {Henry, Rhiana E and Groat, Lee A and Cempírek, Jan and Škoda, Radek and Holá, Markéta},
   article_location = {QUEBEC},
   article_number = {4},
   doi = {https://doi.org/10.3749/2200034},
   keywords = {beryl; crystal-chemistry; mineralogy; crystal-structure prediction; crystallography; natural mineral kinds; beryllium; silicate minerals},
   language = {eng},
   issn = {2817-1713},
   journal = {CANADIAN JOURNAL OF MINERALOGY AND PETROLOGY},
   title = {PREDICTING THE CRYSTAL STRUCTURE OF BERYL FROM THE CHEMICAL COMPOSITION},
   url = {https://pubs.geoscienceworld.org/cjmp/article-abstract/61/4/873/624454/Predicting-the-Crystal-Structure-of-Beryl-from-the?redirectedFrom=fulltext},
   volume = {61},
   year = {2023}
}

TY  - JOUR
ID  - 2349299
AU  - Henry, Rhiana E - Groat, Lee A - Cempírek, Jan - Škoda, Radek - Holá, Markéta
PY  - 2023
TI  - PREDICTING THE CRYSTAL STRUCTURE OF BERYL FROM THE CHEMICAL COMPOSITION
JF  - CANADIAN JOURNAL OF MINERALOGY AND PETROLOGY
VL  - 61
IS  - 4
SP  - 873-897
EP  - 873-897
PB  - MINERALOGICAL ASSOC CANADA
SN  - 28171713
KW  - beryl
KW  - crystal-chemistry
KW  - mineralogy
KW  - crystal-structure prediction
KW  - crystallography
KW  - natural mineral kinds
KW  - beryllium
KW  - silicate minerals
UR  - https://pubs.geoscienceworld.org/cjmp/article-abstract/61/4/873/624454/Predicting-the-Crystal-Structure-of-Beryl-from-the?redirectedFrom=fulltext
N2  - Crystal-structure prediction is a challenging topic. Few models have been developed that use the chemical composition of a known compound to determine a complete crystal structure. A complete structural model should include all major bond lengths and angles, atomic coordinates, polyhedral volumes and distortions, and unit-cell parameters. The mineral beryl is used here to develop such a model.
ER  -

HENRY, Rhiana E; Lee A GROAT; Jan CEMPÍREK; Radek ŠKODA a Markéta HOLÁ. PREDICTING THE CRYSTAL STRUCTURE OF BERYL FROM THE CHEMICAL COMPOSITION. \textit{CANADIAN JOURNAL OF MINERALOGY AND PETROLOGY}. QUEBEC: MINERALOGICAL ASSOC CANADA, 2023, roč.~61, č.~4, s.~873-897. ISSN~2817-1713. Dostupné z: https://doi.org/10.3749/2200034.

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