skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on January 10, 2021

Title: Complex cobalt silicates and germanates crystallizing in a porous three-dimensional framework structure

Abstract

Single crystals of new cesium cobalt silicates and germanates exhibiting three-dimensional, ion-exchangeable crystal structures were grown from a mixed CsCl–CsF flux, and their electronic and magnetic properties were studied using DFT calculations.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [1]
  1. Department of Chemistry and Biochemistry, University of South Carolina, Columbia, USA
  2. Department of Mechanical Engineering, University of South Carolina, Columbia, USA
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1593475
Grant/Contract Number:  
SC0016574
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
CrystEngComm
Additional Journal Information:
Journal Name: CrystEngComm Journal Volume: 22 Journal Issue: 6; Journal ID: ISSN 1466-8033
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Usman, Mohammad, Smith, Mark D., Kocevski, Vancho, Besmann, Theodore, and zur Loye, Hans-Conrad. Complex cobalt silicates and germanates crystallizing in a porous three-dimensional framework structure. United Kingdom: N. p., 2020. Web. doi:10.1039/C9CE01662G.
Usman, Mohammad, Smith, Mark D., Kocevski, Vancho, Besmann, Theodore, & zur Loye, Hans-Conrad. Complex cobalt silicates and germanates crystallizing in a porous three-dimensional framework structure. United Kingdom. doi:10.1039/C9CE01662G.
Usman, Mohammad, Smith, Mark D., Kocevski, Vancho, Besmann, Theodore, and zur Loye, Hans-Conrad. Mon . "Complex cobalt silicates and germanates crystallizing in a porous three-dimensional framework structure". United Kingdom. doi:10.1039/C9CE01662G.
@article{osti_1593475,
title = {Complex cobalt silicates and germanates crystallizing in a porous three-dimensional framework structure},
author = {Usman, Mohammad and Smith, Mark D. and Kocevski, Vancho and Besmann, Theodore and zur Loye, Hans-Conrad},
abstractNote = {Single crystals of new cesium cobalt silicates and germanates exhibiting three-dimensional, ion-exchangeable crystal structures were grown from a mixed CsCl–CsF flux, and their electronic and magnetic properties were studied using DFT calculations.},
doi = {10.1039/C9CE01662G},
journal = {CrystEngComm},
number = 6,
volume = 22,
place = {United Kingdom},
year = {2020},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on January 10, 2021
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994


Discovery of Cs 2 (UO 2 )Al 2 O 5 by Molten Flux Methods: A Uranium Aluminate Containing Solely Aluminate Tetrahedra as the Secondary Building Unit
journal, March 2019


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination
journal, January 2015

  • Krause, Lennard; Herbst-Irmer, Regine; Sheldrick, George M.
  • Journal of Applied Crystallography, Vol. 48, Issue 1
  • DOI: 10.1107/S1600576714022985

Rietveld Refinement of the Orthorhombic Pbca Structures of Rb2CdSi5O12, Cs2MnSi5O12, Cs2CoSi5O12 , and Cs2NiSi5O12Leucites by Synchrotron X-ray Powder Diffraction
journal, September 1996

  • Bell, A. M. T.; Henderson, C. M. B.
  • Acta Crystallographica Section C Crystal Structure Communications, Vol. 52, Issue 9
  • DOI: 10.1107/S0108270196003162

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Crystal structure refinement with SHELXL
journal, January 2015

  • Sheldrick, George M.
  • Acta Crystallographica Section C Structural Chemistry, Vol. 71, Issue 1, p. 3-8
  • DOI: 10.1107/S2053229614024218

Structure of cobalt dilithium silicate β II -Li 2 CoSiO 4
journal, November 1979

  • Yamaguchi, H.; Akatsuka, K.; Setoguchi, M.
  • Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 35, Issue 11
  • DOI: 10.1107/S0567740879010165

CsFeSiO4: a maximum iron content zeotype
journal, January 1998

  • Henry, Paul F.; Weller, Mark T.
  • Chemical Communications, Issue 24
  • DOI: 10.1039/a807741j

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
journal, September 2013


Co10Ge3O16
journal, March 1995

  • Barbier, J.
  • Acta Crystallographica Section C Crystal Structure Communications, Vol. 51, Issue 3
  • DOI: 10.1107/S0108270194010954

Syntheses and Characterizations of Chiral Tetrahedral Cobalt Phosphates with Zeolite ABW and Related Frameworks
journal, March 1997

  • Feng, Pingyun; Bu, Xianhui; Tolbert, Sarah H.
  • Journal of the American Chemical Society, Vol. 119, Issue 10
  • DOI: 10.1021/ja9634841

OLEX2 : a complete structure solution, refinement and analysis program
journal, January 2009

  • Dolomanov, Oleg V.; Bourhis, Luc J.; Gildea, Richard J.
  • Journal of Applied Crystallography, Vol. 42, Issue 2
  • DOI: 10.1107/S0021889808042726

Magnetic Behavior of Na2MSi4O10(M=Co, Ni) Compounds
journal, July 1997

  • Durand, G.; Vilminot, S.; Richard-Plouet, M.
  • Journal of Solid State Chemistry, Vol. 131, Issue 2
  • DOI: 10.1006/jssc.1997.7389

283. The hydrothermal chemistry of silicates. Part I. Synthetic lithium aluminosilicates
journal, January 1951

  • Barrer, R. M.; White, E. A. D.
  • Journal of the Chemical Society (Resumed)
  • DOI: 10.1039/jr9510001267

Monoclinic NaZnPO4-ABW, a new modification of the zeolite ABW structure type containing elliptical eight-ring channels
journal, August 1998


Structure of CsAlTiO4 – a compound with TiO4 tetrahedra
journal, November 1989

  • Gatehouse, B. M.
  • Acta Crystallographica Section C Crystal Structure Communications, Vol. 45, Issue 11
  • DOI: 10.1107/S010827018900418X

ShelXle : a Qt graphical user interface for SHELXL
journal, November 2011

  • Hübschle, Christian B.; Sheldrick, George M.; Dittrich, Birger
  • Journal of Applied Crystallography, Vol. 44, Issue 6
  • DOI: 10.1107/S0021889811043202

Formation and Structure of Spinel Solid Solution in Co2GeO4-Mg2GeO4-Zn2GeO4 and Ni2GeO4
journal, January 1989

  • Hirota, Kazuo; Ohtani, Masanori; Mochida, Norio
  • Journal of the Ceramic Society of Japan, Vol. 97, Issue 1121
  • DOI: 10.2109/jcersj.97.8

Materials Discovery by Flux Crystal Growth: Quaternary and Higher Order Oxides
journal, January 2012

  • Bugaris, Daniel E.; zur Loye, Hans-Conrad
  • Angewandte Chemie International Edition, Vol. 51, Issue 16
  • DOI: 10.1002/anie.201102676

SHELXT – Integrated space-group and crystal-structure determination
journal, January 2015

  • Sheldrick, George M.
  • Acta Crystallographica Section A Foundations and Advances, Vol. 71, Issue 1, p. 3-8
  • DOI: 10.1107/S2053273314026370

X-ray powder diffraction study of K 2 MSiO 4 , M=Mg, Zn, Co, Cd
journal, March 1996


Origin of antiferromagnetism in CoO: A density functional theory study
journal, April 2010

  • Deng, Hui-Xiong; Li, Jingbo; Li, Shu-Shen
  • Applied Physics Letters, Vol. 96, Issue 16
  • DOI: 10.1063/1.3402772

The crystal structure of CoGeO 3 *
journal, July 1968


Synthesis, Crystal Structures, and Properties of Edge-Sharing Tetrahedra Centered with Silicon and Cobalt: Cs2CoSiO4 and Cs5CoSiO6
journal, December 2001

  • Hansing, Jens; Möller, Angela
  • Journal of Solid State Chemistry, Vol. 162, Issue 2
  • DOI: 10.1006/jssc.2001.9248