Materials Data on NbSe2SN2ClF6 by Materials Project

doi:10.17188/1271557

Title: Materials Data on NbSe2SN2ClF6 by Materials Project

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Abstract

NbN2Se2SClF6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NbN2Se2SClF6 sheet oriented in the (1, 0, 0) direction. Nb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Nb–F bond distances ranging from 1.91–1.99 Å. There are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.78 Å. The N–S bond length is 1.59 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N4+, one Se2-, and two F1- atoms. The Se–Se bond length is 2.44 Å. There are one shorter (2.78 Å) and one longer (2.91 Å) Se–F bond lengths. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one N4+, one Se2-, one Cl1-, and three F1- atoms. The Se–Cl bond length ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-560589

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; NbSe2SN2ClF6; Cl-F-N-Nb-S-Se

OSTI Identifier:: 1271557

DOI:: https://doi.org/10.17188/1271557

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                    The Materials Project. Materials Data on NbSe2SN2ClF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271557.

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                    The Materials Project. Materials Data on NbSe2SN2ClF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271557

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                    The Materials Project. 2020.  
"Materials Data on NbSe2SN2ClF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271557.  https://www.osti.gov/servlets/purl/1271557. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1271557,

  title        = {Materials Data on NbSe2SN2ClF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NbN2Se2SClF6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NbN2Se2SClF6 sheet oriented in the (1, 0, 0) direction. Nb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Nb–F bond distances ranging from 1.91–1.99 Å. There are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.78 Å. The N–S bond length is 1.59 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N4+, one Se2-, and two F1- atoms. The Se–Se bond length is 2.44 Å. There are one shorter (2.78 Å) and one longer (2.91 Å) Se–F bond lengths. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one N4+, one Se2-, one Cl1-, and three F1- atoms. The Se–Cl bond length is 2.27 Å. There are a spread of Se–F bond distances ranging from 2.80–3.00 Å. S2- is bonded in a distorted bent 120 degrees geometry to two N4+ atoms. Cl1- is bonded in a distorted single-bond geometry to one Se2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Nb5+ and one Se2- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Nb5+ and one Se2- atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Nb5+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Nb5+ and two Se2- atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.},

  doi          = {10.17188/1271557},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1271557

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