Materials Data on Nb2SeF14 by Materials Project

doi:10.17188/1201521

Title: Materials Data on Nb2SeF14 by Materials Project

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Abstract

Nb2SeF14 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Nb2SeF14 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Nb–F bond distances ranging from 1.87–2.14 Å. In the second Nb5+ site, Nb5+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Nb–F bond distances ranging from 1.87–2.07 Å. Se4+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Se–F bond distances ranging from 1.73–2.44 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth F1-more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-27312

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; Nb2SeF14; F-Nb-Se

OSTI Identifier:: 1201521

DOI:: https://doi.org/10.17188/1201521

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                    The Materials Project. Materials Data on Nb2SeF14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201521.

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                    The Materials Project. Materials Data on Nb2SeF14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201521

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                    The Materials Project. 2020.  
"Materials Data on Nb2SeF14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201521.  https://www.osti.gov/servlets/purl/1201521. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1201521,

  title        = {Materials Data on Nb2SeF14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb2SeF14 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Nb2SeF14 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Nb–F bond distances ranging from 1.87–2.14 Å. In the second Nb5+ site, Nb5+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Nb–F bond distances ranging from 1.87–2.07 Å. Se4+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Se–F bond distances ranging from 1.73–2.44 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Se4+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two Nb5+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Nb5+ and one Se4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Se4+ atom. In the ninth F1- site, F1- is bonded in a distorted linear geometry to one Nb5+ and one Se4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Se4+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to one Nb5+ and one Se4+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.},

  doi          = {10.17188/1201521},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1201521

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