Materials Data on Li2FeS2 by Materials Project

doi:10.17188/1289188

Title: Materials Data on Li2FeS2 by Materials Project

Dataset
Other Related Research

Abstract

Li2FeS2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six equivalent LiS6 octahedra, corners with six equivalent LiS4 tetrahedra, edges with three equivalent LiS6 octahedra, and edges with three equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–53°. There are three shorter (2.33 Å) and one longer (2.49 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent LiS4 tetrahedra, corners with six equivalent FeS4 tetrahedra, edges with six equivalent LiS6 octahedra, edges with three equivalent LiS4 tetrahedra, and edges with three equivalent FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.62–2.93 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent LiS6 octahedra, corners with six equivalent FeS4 tetrahedra, edges with three equivalent LiS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–59°. There are a spread of Fe–S bond distances ranging frommore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-753943

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; Li2FeS2; Fe-Li-S

OSTI Identifier:: 1289188

DOI:: https://doi.org/10.17188/1289188

Citation Formats


                    The Materials Project. Materials Data on Li2FeS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289188.

Copy to clipboard


                    The Materials Project. Materials Data on Li2FeS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289188

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Li2FeS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289188.  https://www.osti.gov/servlets/purl/1289188. Pub date:Sun May 03 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1289188,

  title        = {Materials Data on Li2FeS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2FeS2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six equivalent LiS6 octahedra, corners with six equivalent LiS4 tetrahedra, edges with three equivalent LiS6 octahedra, and edges with three equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–53°. There are three shorter (2.33 Å) and one longer (2.49 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent LiS4 tetrahedra, corners with six equivalent FeS4 tetrahedra, edges with six equivalent LiS6 octahedra, edges with three equivalent LiS4 tetrahedra, and edges with three equivalent FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.62–2.93 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent LiS6 octahedra, corners with six equivalent FeS4 tetrahedra, edges with three equivalent LiS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–59°. There are a spread of Fe–S bond distances ranging from 2.34–2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and three equivalent Fe2+ atoms to form distorted edge-sharing SLi4Fe3 pentagonal bipyramids. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom.},

  doi          = {10.17188/1289188},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1289188

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Li2FeS2 by Materials Project

Dataset The Materials Project

Li2FeS2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with six equivalent FeS6 octahedra, corners with six equivalent LiS4 tetrahedra, edges with three equivalent FeS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–58°. There are three shorter (2.35 Å) and one longer (2.54 Å) Li–S bond lengths. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with six equivalent FeS6 octahedra, andmore »« less
Materials Data on Li2FeS2 by Materials Project

Dataset The Materials Project

Li2FeS2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two equivalent FeS4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.50 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners withmore »« less
Materials Data on Li2FeS2 by Materials Project

Dataset The Materials Project

Li2FeS2 is Corundum-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are one shorter (2.47 Å) and three longer (2.50 Å) Li–S bond lengths. Fe2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. There are two shorter (2.34 Å) and two longer (2.37 Å) Fe–S bond lengths. S2- is bonded to four equivalent Li1+ and two equivalent Fe2+ atoms to form a mixture of edge and corner-sharing SLi4Fe2 octahedra. The corner-sharing octahedramore » tilt angles range from 0–74°.« less
Materials Data on Li2FeS2 by Materials Project

Dataset The Materials Project

Li2FeS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with six equivalent FeS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.58 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–2.67 Å. Fe2+ is bonded to fourmore »« less
Materials Data on Li2FeS2 by Materials Project

Dataset The Materials Project

Li2FeS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with five FeS4 tetrahedra, corners with seven LiS4 tetrahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.55 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.45more »« less

Similar Records