Materials Data on Na(NbSe2)2 by Materials Project

doi:10.17188/1665528

Title: Materials Data on Na(NbSe2)2 by Materials Project

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Abstract

Na(NbSe2)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Na(NbSe2)2 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (2.96 Å) and three longer (2.97 Å) Na–Se bond lengths. There are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing SeNa3Nb3 octahedra. In the second Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing SeNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. In the third Se2- site, Se2-more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-1221396

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; Na(NbSe2)2; Na-Nb-Se

OSTI Identifier:: 1665528

DOI:: https://doi.org/10.17188/1665528

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                    The Materials Project. Materials Data on Na(NbSe2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1665528.

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                    The Materials Project. Materials Data on Na(NbSe2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1665528

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                    The Materials Project. 2020.  
"Materials Data on Na(NbSe2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1665528.  https://www.osti.gov/servlets/purl/1665528. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1665528,

  title        = {Materials Data on Na(NbSe2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na(NbSe2)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Na(NbSe2)2 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (2.96 Å) and three longer (2.97 Å) Na–Se bond lengths. There are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing SeNa3Nb3 octahedra. In the second Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing SeNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms.},

  doi          = {10.17188/1665528},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1665528

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Ti(NbSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with twelve equivalent NbSe6 octahedra, edges with two equivalent TiSe6 octahedra, and faces with two equivalent NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are two shorter (2.58 Å) and four longer (2.65 Å) Ti–Se bond lengths. Nb2+ is bonded to six Se2- atoms to form distorted NbSe6 octahedra that share corners with six equivalent TiSe6 octahedra, edges with six equivalent NbSe6 octahedra, and a faceface with one TiSe6 octahedra. Themore »« less
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