Materials Data on Na3(FeS2)2 by Materials Project

doi:10.17188/1262504

Title: Materials Data on Na3(FeS2)2 by Materials Project

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Abstract

Na3Fe2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with eight equivalent FeS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and faces with two equivalent NaS6 octahedra. There are a spread of Na–S bond distances ranging from 2.80–3.06 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.83–3.47 Å. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent NaS6 octahedra, an edgeedge with one NaS6 octahedra, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–66°. There are a spread of Fe–S bond distances ranging from 2.25–2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Fe+2.50+ atoms. In the third S2- site, S2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-505351

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; Na3(FeS2)2; Fe-Na-S

OSTI Identifier:: 1262504

DOI:: https://doi.org/10.17188/1262504

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                    The Materials Project. Materials Data on Na3(FeS2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262504.

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                    The Materials Project. Materials Data on Na3(FeS2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262504

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                    The Materials Project. 2020.  
"Materials Data on Na3(FeS2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262504.  https://www.osti.gov/servlets/purl/1262504. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1262504,

  title        = {Materials Data on Na3(FeS2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3Fe2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with eight equivalent FeS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and faces with two equivalent NaS6 octahedra. There are a spread of Na–S bond distances ranging from 2.80–3.06 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.83–3.47 Å. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent NaS6 octahedra, an edgeedge with one NaS6 octahedra, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–66°. There are a spread of Fe–S bond distances ranging from 2.25–2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Fe+2.50+ atoms.},

  doi          = {10.17188/1262504},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1262504

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