Materials Data on NaScCl4 by Materials Project

doi:10.17188/1203832

Title: Materials Data on NaScCl4 by Materials Project

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Abstract

NaScCl4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with four equivalent NaCl6 octahedra, corners with six equivalent ScCl6 octahedra, and an edgeedge with one ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Na–Cl bond distances ranging from 2.84–2.94 Å. Sc3+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent NaCl6 octahedra, an edgeedge with one NaCl6 octahedra, and edges with two equivalent ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sc–Cl bond distances ranging from 2.41–2.61 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sc3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Sc3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-29432

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; NaScCl4; Cl-Na-Sc

OSTI Identifier:: 1203832

DOI:: https://doi.org/10.17188/1203832

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                    The Materials Project. Materials Data on NaScCl4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203832.

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                    The Materials Project. Materials Data on NaScCl4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203832

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                    The Materials Project. 2020.  
"Materials Data on NaScCl4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203832.  https://www.osti.gov/servlets/purl/1203832. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1203832,

  title        = {Materials Data on NaScCl4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaScCl4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with four equivalent NaCl6 octahedra, corners with six equivalent ScCl6 octahedra, and an edgeedge with one ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Na–Cl bond distances ranging from 2.84–2.94 Å. Sc3+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent NaCl6 octahedra, an edgeedge with one NaCl6 octahedra, and edges with two equivalent ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sc–Cl bond distances ranging from 2.41–2.61 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sc3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Sc3+ atoms.},

  doi          = {10.17188/1203832},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1203832

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