Materials Data on Na(ScI3)2 by Materials Project

doi:10.17188/1207152

Title: Materials Data on Na(ScI3)2 by Materials Project

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Abstract

Na(ScI3)2 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P31c space group. The structure is three-dimensional. Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with six equivalent ScI6 octahedra and edges with three equivalent ScI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are three shorter (3.25 Å) and three longer (3.29 Å) Na–I bond lengths. There are two inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded to six I1- atoms to form ScI6 octahedra that share corners with six equivalent NaI6 octahedra and faces with two equivalent ScI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. All Sc–I bond lengths are 2.93 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded to six I1- atoms to form ScI6 octahedra that share edges with three equivalent NaI6 octahedra and faces with two equivalent ScI6 octahedra. There are three shorter (2.93 Å) and three longer (2.94 Å) Sc–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two Sc+2.50+ atoms. In the second I1- site, I1- is bonded in a distortedmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-36235

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; Na(ScI3)2; I-Na-Sc

OSTI Identifier:: 1207152

DOI:: https://doi.org/10.17188/1207152

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                    The Materials Project. Materials Data on Na(ScI3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207152.

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                    The Materials Project. Materials Data on Na(ScI3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207152

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                    The Materials Project. 2020.  
"Materials Data on Na(ScI3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207152.  https://www.osti.gov/servlets/purl/1207152. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1207152,

  title        = {Materials Data on Na(ScI3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na(ScI3)2 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P31c space group. The structure is three-dimensional. Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with six equivalent ScI6 octahedra and edges with three equivalent ScI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are three shorter (3.25 Å) and three longer (3.29 Å) Na–I bond lengths. There are two inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded to six I1- atoms to form ScI6 octahedra that share corners with six equivalent NaI6 octahedra and faces with two equivalent ScI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. All Sc–I bond lengths are 2.93 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded to six I1- atoms to form ScI6 octahedra that share edges with three equivalent NaI6 octahedra and faces with two equivalent ScI6 octahedra. There are three shorter (2.93 Å) and three longer (2.94 Å) Sc–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two Sc+2.50+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two Sc+2.50+ atoms.},

  doi          = {10.17188/1207152},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1207152

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