Materials Data on Na3InCl6 by Materials Project

doi:10.17188/1199555

Title: Materials Data on Na3InCl6 by Materials Project

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Abstract

Na3InCl6 is Ilmenite-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with three equivalent InCl6 octahedra, corners with six equivalent NaCl6 octahedra, edges with three equivalent NaCl6 pentagonal pyramids, and a faceface with one InCl6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are three shorter (2.80 Å) and three longer (2.97 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with twelve equivalent NaCl6 pentagonal pyramids and edges with three equivalent InCl6 octahedra. All Na–Cl bond lengths are 2.85 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent NaCl6 pentagonal pyramids, edges with three equivalent NaCl6 octahedra, and faces with two equivalent NaCl6 pentagonal pyramids. All In–Cl bond lengths are 2.56 Å. Cl1- is bonded in a distorted see-saw-like geometry to three Na1+ and one In3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-23503

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; Na3InCl6; Cl-In-Na

OSTI Identifier:: 1199555

DOI:: https://doi.org/10.17188/1199555

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                    The Materials Project. Materials Data on Na3InCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199555.

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                    The Materials Project. Materials Data on Na3InCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199555

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                    The Materials Project. 2020.  
"Materials Data on Na3InCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199555.  https://www.osti.gov/servlets/purl/1199555. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1199555,

  title        = {Materials Data on Na3InCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3InCl6 is Ilmenite-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with three equivalent InCl6 octahedra, corners with six equivalent NaCl6 octahedra, edges with three equivalent NaCl6 pentagonal pyramids, and a faceface with one InCl6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are three shorter (2.80 Å) and three longer (2.97 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with twelve equivalent NaCl6 pentagonal pyramids and edges with three equivalent InCl6 octahedra. All Na–Cl bond lengths are 2.85 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent NaCl6 pentagonal pyramids, edges with three equivalent NaCl6 octahedra, and faces with two equivalent NaCl6 pentagonal pyramids. All In–Cl bond lengths are 2.56 Å. Cl1- is bonded in a distorted see-saw-like geometry to three Na1+ and one In3+ atom.},

  doi          = {10.17188/1199555},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199555

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