Materials Data on Na2B2S5 by Materials Project

doi:10.17188/1203786

Title: Materials Data on Na2B2S5 by Materials Project

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Abstract

Na2B2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five S+0.40- atoms. There are a spread of Na–S bond distances ranging from 2.86–3.25 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three S+0.40- atoms. There are a spread of B–S bond distances ranging from 1.78–1.84 Å. In the second B site, B is bonded in a trigonal planar geometry to three S+0.40- atoms. There are a spread of B–S bond distances ranging from 1.78–1.83 Å. There are five inequivalent S+0.40- sites. In the first S+0.40- site, S+0.40- is bonded in a distorted single-bond geometry to one B atom. In the second S+0.40- site, S+0.40- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one B atom. In the third S+0.40- site, S+0.40- is bonded in a 1-coordinate geometry to four equivalent Na1+ and one B atom. In the fourth S+0.40- site, S+0.40- is bonded in a distorted water-like geometry to two equivalent Na1+ and two B atoms. In the fifth S+0.40- site, S+0.40- is bonded in a distorted single-bond geometry to one B atom.

Publication Date:: 2020-07-14

Other Number(s):: mp-29411

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; B-Na-S; crystal structure; Na2B2S5

OSTI Identifier:: 1203786

DOI:: https://doi.org/10.17188/1203786

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                    Materials Data on Na2B2S5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203786.

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                    Materials Data on Na2B2S5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203786

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                    2020.  
"Materials Data on Na2B2S5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203786.  https://www.osti.gov/servlets/purl/1203786. Pub date:Tue Jul 14 20:00:00 EDT 2020

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@article{osti_1203786,

  title        = {Materials Data on Na2B2S5 by Materials Project},

  
  abstractNote = {Na2B2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five S+0.40- atoms. There are a spread of Na–S bond distances ranging from 2.86–3.25 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three S+0.40- atoms. There are a spread of B–S bond distances ranging from 1.78–1.84 Å. In the second B site, B is bonded in a trigonal planar geometry to three S+0.40- atoms. There are a spread of B–S bond distances ranging from 1.78–1.83 Å. There are five inequivalent S+0.40- sites. In the first S+0.40- site, S+0.40- is bonded in a distorted single-bond geometry to one B atom. In the second S+0.40- site, S+0.40- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one B atom. In the third S+0.40- site, S+0.40- is bonded in a 1-coordinate geometry to four equivalent Na1+ and one B atom. In the fourth S+0.40- site, S+0.40- is bonded in a distorted water-like geometry to two equivalent Na1+ and two B atoms. In the fifth S+0.40- site, S+0.40- is bonded in a distorted single-bond geometry to one B atom.},

  doi          = {10.17188/1203786},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1203786

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