Materials Data on NaTiSe4 by Materials Project

doi:10.17188/1202666

Title: Materials Data on NaTiSe4 by Materials Project

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Abstract

NaTiSe4 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 8-coordinate geometry to eight Se+1.25- atoms. There are a spread of Na–Se bond distances ranging from 3.04–3.58 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Se+1.25- atoms. There are a spread of Na–Se bond distances ranging from 2.99–3.43 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Se+1.25- atoms to form distorted face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.40–2.86 Å. In the second Ti4+ site, Ti4+ is bonded to seven Se+1.25- atoms to form face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.45–2.79 Å. There are eight inequivalent Se+1.25- sites. In the first Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Ti4+, and one Se+1.25- atom. The Se–Se bond length is 2.41 Å. In the second Se+1.25- site, Se+1.25- is bonded in a 5-coordinate geometry to two Na1+, two Ti4+, and one Se+1.25- atom. In the thirdmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-28566

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; NaTiSe4; Na-Se-Ti

OSTI Identifier:: 1202666

DOI:: https://doi.org/10.17188/1202666

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                    The Materials Project. Materials Data on NaTiSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202666.

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                    The Materials Project. Materials Data on NaTiSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202666

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                    The Materials Project. 2020.  
"Materials Data on NaTiSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202666.  https://www.osti.gov/servlets/purl/1202666. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1202666,

  title        = {Materials Data on NaTiSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaTiSe4 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 8-coordinate geometry to eight Se+1.25- atoms. There are a spread of Na–Se bond distances ranging from 3.04–3.58 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Se+1.25- atoms. There are a spread of Na–Se bond distances ranging from 2.99–3.43 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Se+1.25- atoms to form distorted face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.40–2.86 Å. In the second Ti4+ site, Ti4+ is bonded to seven Se+1.25- atoms to form face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.45–2.79 Å. There are eight inequivalent Se+1.25- sites. In the first Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Ti4+, and one Se+1.25- atom. The Se–Se bond length is 2.41 Å. In the second Se+1.25- site, Se+1.25- is bonded in a 5-coordinate geometry to two Na1+, two Ti4+, and one Se+1.25- atom. In the third Se+1.25- site, Se+1.25- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti4+ atoms. In the fourth Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to one Na1+ and two Ti4+ atoms. In the fifth Se+1.25- site, Se+1.25- is bonded to three Na1+ and two Ti4+ atoms to form distorted edge-sharing SeNa3Ti2 square pyramids. In the sixth Se+1.25- site, Se+1.25- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti4+ atoms. In the seventh Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to one Na1+ and two Ti4+ atoms. In the eighth Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one Ti4+ atom.},

  doi          = {10.17188/1202666},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1202666

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