Materials Data on Na3YCl6 by Materials Project

doi:10.17188/1282587

Title: Materials Data on Na3YCl6 by Materials Project

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Abstract

Na3YCl6 is Ilmenite-like structured and crystallizes in the trigonal R-3 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 YCl6 octahedra, edges with three equivalent NaCl6 octahedra, edges with three equivalent NaCl6 pentagonal pyramids, and a faceface with one YCl6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.80 Å) and three longer (3.00 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 six equivalent YCl6 octahedra and edges with six equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. All Na–Cl bond lengths are 2.86 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent NaCl6 octahedra, corners with six equivalent NaCl6 pentagonal pyramids, and faces with two equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. All Y–Cl bond lengths are 2.66 Å. Cl1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Y3+more » atom.« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-675104

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; Na3YCl6; Cl-Na-Y

OSTI Identifier:: 1282587

DOI:: https://doi.org/10.17188/1282587

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                    The Materials Project. Materials Data on Na3YCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282587.

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                    The Materials Project. Materials Data on Na3YCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282587

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                    The Materials Project. 2020.  
"Materials Data on Na3YCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282587.  https://www.osti.gov/servlets/purl/1282587. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1282587,

  title        = {Materials Data on Na3YCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3YCl6 is Ilmenite-like structured and crystallizes in the trigonal R-3 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 YCl6 octahedra, edges with three equivalent NaCl6 octahedra, edges with three equivalent NaCl6 pentagonal pyramids, and a faceface with one YCl6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.80 Å) and three longer (3.00 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 six equivalent YCl6 octahedra and edges with six equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. All Na–Cl bond lengths are 2.86 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent NaCl6 octahedra, corners with six equivalent NaCl6 pentagonal pyramids, and faces with two equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. All Y–Cl bond lengths are 2.66 Å. Cl1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Y3+ atom.},

  doi          = {10.17188/1282587},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1282587

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