Materials Data on Sc7NCl12 by Materials Project

doi:10.17188/1204029

Title: Materials Data on Sc7NCl12 by Materials Project

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Abstract

Sc7NCl12 is Calaverite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc+2.14+ sites. In the first Sc+2.14+ site, Sc+2.14+ is bonded to one N3- and five Cl1- atoms to form a mixture of distorted corner and edge-sharing ScNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Sc–N bond length is 2.23 Å. There are a spread of Sc–Cl bond distances ranging from 2.53–2.89 Å. In the second Sc+2.14+ site, Sc+2.14+ is bonded to six equivalent Cl1- atoms to form edge-sharing ScCl6 octahedra. All Sc–Cl bond lengths are 2.55 Å. N3- is bonded in an octahedral geometry to six equivalent Sc+2.14+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.14+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Sc+2.14+ atoms.

Publication Date:: 2017-05-11

Other Number(s):: mp-29579

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cl-N-Sc; Sc7NCl12; crystal structure

OSTI Identifier:: 1204029

DOI:: https://doi.org/10.17188/1204029

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                    Materials Data on Sc7NCl12 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1204029.

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                    Materials Data on Sc7NCl12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204029

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                    2017.  
"Materials Data on Sc7NCl12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204029.  https://www.osti.gov/servlets/purl/1204029. Pub date:Thu May 11 04:00:00 UTC 2017

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@article{osti_1204029,

  title        = {Materials Data on Sc7NCl12 by Materials Project},

  
  abstractNote = {Sc7NCl12 is Calaverite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc+2.14+ sites. In the first Sc+2.14+ site, Sc+2.14+ is bonded to one N3- and five Cl1- atoms to form a mixture of distorted corner and edge-sharing ScNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Sc–N bond length is 2.23 Å. There are a spread of Sc–Cl bond distances ranging from 2.53–2.89 Å. In the second Sc+2.14+ site, Sc+2.14+ is bonded to six equivalent Cl1- atoms to form edge-sharing ScCl6 octahedra. All Sc–Cl bond lengths are 2.55 Å. N3- is bonded in an octahedral geometry to six equivalent Sc+2.14+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.14+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Sc+2.14+ atoms.},

  doi          = {10.17188/1204029},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1204029

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