Materials Data on NaNbS6 by Materials Project

doi:10.17188/1723972

Title: Materials Data on NaNbS6 by Materials Project

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Abstract

NaNbS6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine S1- atoms. There are a spread of Na–S bond distances ranging from 2.98–3.39 Å. Nb5+ is bonded in a 9-coordinate geometry to nine S1- atoms. There are a spread of Nb–S bond distances ranging from 2.51–2.75 Å. There are six inequivalent S1- sites. In the first S1- site, S1- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Nb5+, and one S1- atom. The S–S bond length is 2.08 Å. In the second S1- site, S1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Nb5+, and one S1- atom. The S–S bond length is 2.07 Å. In the third S1- site, S1- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Nb5+, and one S1- atom. In the fourth S1- site, S1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Nb5+, and one S1- atom. In the fifth S1- site, S1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Nb5+, and one S1- atom. The S–S bond length is 2.06 Å. In the sixth S1- site,more »« less

Publication Date:: 2020-05-09

Other Number(s):: mp-1210002

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Na-Nb-S; NaNbS6; crystal structure

OSTI Identifier:: 1723972

DOI:: https://doi.org/10.17188/1723972

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                    Materials Data on NaNbS6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1723972.

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                    Materials Data on NaNbS6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1723972

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                    2020.  
"Materials Data on NaNbS6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1723972.  https://www.osti.gov/servlets/purl/1723972. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1723972,

  title        = {Materials Data on NaNbS6 by Materials Project},

  
  abstractNote = {NaNbS6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine S1- atoms. There are a spread of Na–S bond distances ranging from 2.98–3.39 Å. Nb5+ is bonded in a 9-coordinate geometry to nine S1- atoms. There are a spread of Nb–S bond distances ranging from 2.51–2.75 Å. There are six inequivalent S1- sites. In the first S1- site, S1- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Nb5+, and one S1- atom. The S–S bond length is 2.08 Å. In the second S1- site, S1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Nb5+, and one S1- atom. The S–S bond length is 2.07 Å. In the third S1- site, S1- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Nb5+, and one S1- atom. In the fourth S1- site, S1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Nb5+, and one S1- atom. In the fifth S1- site, S1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Nb5+, and one S1- atom. The S–S bond length is 2.06 Å. In the sixth S1- site, S1- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Nb5+, and one S1- atom.},

  doi          = {10.17188/1723972},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1723972

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