Materials Data on Na3TiCl6 by Materials Project

doi:10.17188/1204299

Title: Materials Data on Na3TiCl6 by Materials Project

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Abstract

Na3TiCl6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.83–3.17 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent TiCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are two shorter (2.75 Å) and four longer (2.84 Å) Na–Cl bond lengths. Ti3+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Ti–Cl bond distances ranging from 2.42–2.47 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Na1+ and one Ti3+ atom to form distorted corner-sharing ClNa3Ti trigonal pyramids. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Na1+ and one Ti3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Na1+ and one Ti3+more » atom.« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-29850

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; Na3TiCl6; Cl-Na-Ti

OSTI Identifier:: 1204299

DOI:: https://doi.org/10.17188/1204299

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                    The Materials Project. Materials Data on Na3TiCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204299.

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                    The Materials Project. Materials Data on Na3TiCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204299

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                    The Materials Project. 2020.  
"Materials Data on Na3TiCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204299.  https://www.osti.gov/servlets/purl/1204299. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1204299,

  title        = {Materials Data on Na3TiCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3TiCl6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.83–3.17 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent TiCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are two shorter (2.75 Å) and four longer (2.84 Å) Na–Cl bond lengths. Ti3+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Ti–Cl bond distances ranging from 2.42–2.47 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Na1+ and one Ti3+ atom to form distorted corner-sharing ClNa3Ti trigonal pyramids. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Na1+ and one Ti3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Na1+ and one Ti3+ atom.},

  doi          = {10.17188/1204299},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1204299

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