Materials Data on Sc5NCl8 by Materials Project

doi:10.17188/1205356

Title: Materials Data on Sc5NCl8 by Materials Project

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Abstract

Sc5NCl8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sc+2.20+ sites. In the first Sc+2.20+ site, Sc+2.20+ is bonded to one N3- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing ScNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Sc–N bond length is 2.17 Å. There are a spread of Sc–Cl bond distances ranging from 2.54–3.01 Å. In the second Sc+2.20+ site, Sc+2.20+ is bonded to two equivalent N3- and four Cl1- atoms to form ScN2Cl4 octahedra that share corners with four ScN2Cl4 octahedra and edges with seven ScNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. Both Sc–N bond lengths are 2.30 Å. There are a spread of Sc–Cl bond distances ranging from 2.57–2.70 Å. In the third Sc+2.20+ site, Sc+2.20+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with eight ScNCl5 octahedra and edges with two equivalent ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are four shorter (2.54 Å) and two longer (2.58 Å) Sc–Cl bond lengths. N3- is bonded to six Sc+2.20+ atoms to form edge-sharing NSc6more »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-31025

DOE Contract Number:: AC02-05CH11231; EDCBEE

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

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

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Sc5NCl8; Cl-N-Sc

OSTI Identifier:: 1205356

DOI:: https://doi.org/10.17188/1205356

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                    The Materials Project. Materials Data on Sc5NCl8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205356.

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                    The Materials Project. Materials Data on Sc5NCl8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205356

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                    The Materials Project. 2020.  
"Materials Data on Sc5NCl8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205356.  https://www.osti.gov/servlets/purl/1205356. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1205356,

  title        = {Materials Data on Sc5NCl8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc5NCl8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sc+2.20+ sites. In the first Sc+2.20+ site, Sc+2.20+ is bonded to one N3- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing ScNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Sc–N bond length is 2.17 Å. There are a spread of Sc–Cl bond distances ranging from 2.54–3.01 Å. In the second Sc+2.20+ site, Sc+2.20+ is bonded to two equivalent N3- and four Cl1- atoms to form ScN2Cl4 octahedra that share corners with four ScN2Cl4 octahedra and edges with seven ScNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. Both Sc–N bond lengths are 2.30 Å. There are a spread of Sc–Cl bond distances ranging from 2.57–2.70 Å. In the third Sc+2.20+ site, Sc+2.20+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with eight ScNCl5 octahedra and edges with two equivalent ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are four shorter (2.54 Å) and two longer (2.58 Å) Sc–Cl bond lengths. N3- is bonded to six Sc+2.20+ atoms to form edge-sharing NSc6 octahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.20+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.20+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.20+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.20+ atoms.},

  doi          = {10.17188/1205356},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1205356

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