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A new position in α-RbAg4I5 at room temperature by molecular dynamics simulations.

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Title: A new position in α-RbAg4I5 at room temperature by molecular dynamics simulations.
Authors: Burbano, J. C.1 (AUTHOR), Correa, H.2 (AUTHOR), Peña Lara, D.3,4 (AUTHOR) diego.pena@correounivalle.edu.co
Source: Molecular Simulation. Mar2020, Vol. 46 Issue 5, p375-379. 5p.
Subjects: Unit cell, Space groups, Crystal structure, Superionic conductors, Temperature, Molecular dynamics
Abstract: By using a four-interaction interionic potential, constant-energy (classical microcanonical ensemble) molecular dynamics simulations, at room temperature, A g + ionic positions in α-RbAg4I5 compound are reported. In this crystal structure (cubic with a = 11.23934(3) Å and P4132 as space group) a new site has been found. The unit cell has 16- A g + ions, and its disordered partial occupancies have been the subject of discussion. Some authors report 72 [ = 24(e) + 24(e) + 8(c) + 4(b) + 12(d) or Ag1, Ag2, Ag3, Ag4, Ag5] sites with equal vacancy probabilities (Bradley and Greene), 60 [ = 24(e) + 24(e) + 8(c) + 4(b) or Ag1, Ag2, Ag3, Ag4 respectively] with different probability (Geller), 56 [ = 24(e) + 24(e) + 8(c) + 4(b) or Ag1, Ag2, Ag3] with different probability and 4 sites having zero probability (Hull et al). We report 96 interstitial sites [ = 24(e) + 24(e) + 8(c) + 4(b) + 12(d) + 24(e) or Ag1, Ag2, Ag3, Ag4, Ag5, Ag6, respectively] with different probabilities. The new site was denoted as Ag6 with 0.77% similar to Ag5 (∼0.66%). Good results (occupancy probabilities) compared to experimental data were found. [ABSTRACT FROM AUTHOR]
Copyright of Molecular Simulation is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: A new position in α-RbAg<subscript>4</subscript>I<subscript>5</subscript> at room temperature by molecular dynamics simulations.
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  Data: <searchLink fieldCode="JN" term="%22Molecular+Simulation%22">Molecular Simulation</searchLink>. Mar2020, Vol. 46 Issue 5, p375-379. 5p.
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  Data: <searchLink fieldCode="DE" term="%22Unit+cell%22">Unit cell</searchLink><br /><searchLink fieldCode="DE" term="%22Space+groups%22">Space groups</searchLink><br /><searchLink fieldCode="DE" term="%22Crystal+structure%22">Crystal structure</searchLink><br /><searchLink fieldCode="DE" term="%22Superionic+conductors%22">Superionic conductors</searchLink><br /><searchLink fieldCode="DE" term="%22Temperature%22">Temperature</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink>
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  Label: Abstract
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  Data: By using a four-interaction interionic potential, constant-energy (classical microcanonical ensemble) molecular dynamics simulations, at room temperature, A g + ionic positions in α-RbAg4I5 compound are reported. In this crystal structure (cubic with a = 11.23934(3) Å and P4132 as space group) a new site has been found. The unit cell has 16- A g + ions, and its disordered partial occupancies have been the subject of discussion. Some authors report 72 [ = 24(e) + 24(e) + 8(c) + 4(b) + 12(d) or Ag1, Ag2, Ag3, Ag4, Ag5] sites with equal vacancy probabilities (Bradley and Greene), 60 [ = 24(e) + 24(e) + 8(c) + 4(b) or Ag1, Ag2, Ag3, Ag4 respectively] with different probability (Geller), 56 [ = 24(e) + 24(e) + 8(c) + 4(b) or Ag1, Ag2, Ag3] with different probability and 4 sites having zero probability (Hull et al). We report 96 interstitial sites [ = 24(e) + 24(e) + 8(c) + 4(b) + 12(d) + 24(e) or Ag1, Ag2, Ag3, Ag4, Ag5, Ag6, respectively] with different probabilities. The new site was denoted as Ag6 with 0.77% similar to Ag5 (∼0.66%). Good results (occupancy probabilities) compared to experimental data were found. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Molecular Simulation is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1080/08927022.2019.1710143
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        Text: English
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      – SubjectFull: Unit cell
        Type: general
      – SubjectFull: Space groups
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      – SubjectFull: Crystal structure
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      – SubjectFull: Superionic conductors
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      – SubjectFull: Temperature
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              Text: Mar2020
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