Materials Data on Nb2Se3 by Materials Project

doi:10.17188/1679486

Title: Materials Data on Nb2Se3 by Materials Project

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Abstract

Nb2Se3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to five Se2- atoms to form distorted NbSe5 trigonal bipyramids that share corners with four equivalent NbSe6 octahedra, corners with two equivalent NbSe7 pentagonal bipyramids, corners with two equivalent NbSe6 pentagonal pyramids, corners with two equivalent NbSe5 trigonal bipyramids, edges with two equivalent NbSe6 pentagonal pyramids, and a faceface with one NbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Nb–Se bond distances ranging from 2.48–2.73 Å. In the second Nb3+ site, Nb3+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with two equivalent NbSe6 octahedra, corners with two equivalent NbSe7 pentagonal bipyramids, corners with two equivalent NbSe5 trigonal bipyramids, edges with two equivalent NbSe7 pentagonal bipyramids, edges with two equivalent NbSe6 pentagonal pyramids, edges with two equivalent NbSe5 trigonal bipyramids, and a faceface with one NbSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–Se bond distances ranging from 2.59–2.69 Å. In the third Nb3+ site, Nb3+ is bonded to seven Se2- atoms tomore »« less

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-1173590

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; Nb2Se3; Nb-Se

OSTI Identifier:: 1679486

DOI:: https://doi.org/10.17188/1679486

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                    The Materials Project. Materials Data on Nb2Se3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1679486.

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                    The Materials Project. Materials Data on Nb2Se3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1679486

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                    The Materials Project. 2019.  
"Materials Data on Nb2Se3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1679486.  https://www.osti.gov/servlets/purl/1679486. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1679486,

  title        = {Materials Data on Nb2Se3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb2Se3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to five Se2- atoms to form distorted NbSe5 trigonal bipyramids that share corners with four equivalent NbSe6 octahedra, corners with two equivalent NbSe7 pentagonal bipyramids, corners with two equivalent NbSe6 pentagonal pyramids, corners with two equivalent NbSe5 trigonal bipyramids, edges with two equivalent NbSe6 pentagonal pyramids, and a faceface with one NbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Nb–Se bond distances ranging from 2.48–2.73 Å. In the second Nb3+ site, Nb3+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with two equivalent NbSe6 octahedra, corners with two equivalent NbSe7 pentagonal bipyramids, corners with two equivalent NbSe5 trigonal bipyramids, edges with two equivalent NbSe7 pentagonal bipyramids, edges with two equivalent NbSe6 pentagonal pyramids, edges with two equivalent NbSe5 trigonal bipyramids, and a faceface with one NbSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–Se bond distances ranging from 2.59–2.69 Å. In the third Nb3+ site, Nb3+ is bonded to seven Se2- atoms to form distorted NbSe7 pentagonal bipyramids that share corners with two equivalent NbSe6 octahedra, corners with two equivalent NbSe6 pentagonal pyramids, corners with two equivalent NbSe5 trigonal bipyramids, edges with two equivalent NbSe6 octahedra, edges with two equivalent NbSe6 pentagonal pyramids, faces with two equivalent NbSe7 pentagonal bipyramids, and a faceface with one NbSe5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of Nb–Se bond distances ranging from 2.61–2.82 Å. In the fourth Nb3+ site, Nb3+ is bonded to six Se2- atoms to form NbSe6 octahedra that share corners with two equivalent NbSe7 pentagonal bipyramids, corners with two equivalent NbSe6 pentagonal pyramids, corners with four equivalent NbSe5 trigonal bipyramids, edges with two equivalent NbSe6 octahedra, edges with two equivalent NbSe7 pentagonal bipyramids, and a faceface with one NbSe6 pentagonal pyramid. There are a spread of Nb–Se bond distances ranging from 2.45–2.66 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Nb3+ atoms. In the second Se2- site, Se2- is bonded to six Nb3+ atoms to form distorted edge-sharing SeNb6 pentagonal pyramids. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Nb3+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Nb3+ atoms.},

  doi          = {10.17188/1679486},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1679486

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