Materials Data on Na2S by Materials Project

doi:10.17188/1269634

Title: Materials Data on Na2S by Materials Project

Dataset
Other Related Research

Abstract

Na2S is Cotunnite structured and 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 four equivalent S2- atoms to form NaS4 tetrahedra that share corners with eight equivalent NaS5 square pyramids, corners with eight equivalent NaS4 tetrahedra, edges with six equivalent NaS5 square pyramids, and edges with two equivalent NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.75–2.84 Å. In the second Na1+ site, Na1+ is bonded to five equivalent S2- atoms to form distorted NaS5 square pyramids that share corners with eight equivalent NaS5 square pyramids, corners with eight equivalent NaS4 tetrahedra, edges with six equivalent NaS5 square pyramids, and edges with six equivalent NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.90–3.26 Å. S2- is bonded in a 9-coordinate geometry to nine Na1+ atoms.

Publication Date:: 2020-07-15

Other Number(s):: mp-556978

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-S; Na2S; crystal structure

OSTI Identifier:: 1269634

DOI:: https://doi.org/10.17188/1269634

Citation Formats


                    Materials Data on Na2S by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269634.

Copy to clipboard


                    Materials Data on Na2S by Materials Project.  United States.  doi:https://doi.org/10.17188/1269634

Copy to clipboard


                    2020.  
"Materials Data on Na2S by Materials Project".  United States.  doi:https://doi.org/10.17188/1269634.  https://www.osti.gov/servlets/purl/1269634. Pub date:Wed Jul 15 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1269634,

  title        = {Materials Data on Na2S by Materials Project},

  
  abstractNote = {Na2S is Cotunnite structured and 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 four equivalent S2- atoms to form NaS4 tetrahedra that share corners with eight equivalent NaS5 square pyramids, corners with eight equivalent NaS4 tetrahedra, edges with six equivalent NaS5 square pyramids, and edges with two equivalent NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.75–2.84 Å. In the second Na1+ site, Na1+ is bonded to five equivalent S2- atoms to form distorted NaS5 square pyramids that share corners with eight equivalent NaS5 square pyramids, corners with eight equivalent NaS4 tetrahedra, edges with six equivalent NaS5 square pyramids, and edges with six equivalent NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.90–3.26 Å. S2- is bonded in a 9-coordinate geometry to nine Na1+ atoms.},

  doi          = {10.17188/1269634},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1269634

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Na2S by Materials Project

Dataset

Na2S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five equivalent S2- atoms to form distorted NaS5 trigonal bipyramids that share corners with twelve equivalent NaS6 octahedra, corners with eight equivalent NaS5 trigonal bipyramids, edges with six equivalent NaS5 trigonal bipyramids, and faces with six equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 32–58°. There are three shorter (2.69 Å) and two longer (3.32 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent S2-more »« less
Materials Data on Na2S by Materials Project

Dataset

Na2S is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing NaS4 tetrahedra. All Na–S bond lengths are 2.85 Å. S2- is bonded in a body-centered cubic geometry to eight equivalent Na1+ atoms.
Materials Data on Na2(GaSb)3 by Materials Project

Dataset

Na2(GaSb)3 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 Sb3- atoms to form NaSb6 octahedra that share corners with four equivalent NaSb5 square pyramids, corners with three equivalent GaSb4 tetrahedra, edges with six equivalent NaSb6 octahedra, an edgeedge with one NaSb5 square pyramid, and edges with three equivalent GaSb4 tetrahedra. There are a spread of Na–Sb bond distances ranging from 3.27–3.50 Å. In the second Na1+ site, Na1+ is bonded to five Sb3- atoms to form distorted NaSb5 square pyramids thatmore »« less
Materials Data on Na2(ReS2)3 by Materials Project

Dataset

Na2(ReS2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.79–3.33 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Na–S bond distances ranging from 2.94–3.33 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging frommore »« less
Materials Data on Na2(CoO2)3 by Materials Project

Dataset

(Na2Co3O5)2O2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Na2Co3O5 framework. In the Na2Co3O5 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.29 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.52 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are amore »« less

Similar Records