Materials Data on Li3(Fe2S3)2 by Materials Project

doi:10.17188/1289229

Title: Materials Data on Li3(Fe2S3)2 by Materials Project

Dataset
Other Related Research

Abstract

Li3(Fe2S3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with eight equivalent FeS4 tetrahedra, edges with six equivalent LiS6 octahedra, and edges with four equivalent FeS4 tetrahedra. There are two shorter (2.51 Å) and four longer (2.71 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 eight equivalent FeS4 tetrahedra, edges with six LiS6 octahedra, and edges with four equivalent FeS4 tetrahedra. There are two shorter (2.52 Å) and four longer (2.74 Å) Li–S bond lengths. Fe+2.25+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six LiS6 octahedra, corners with three equivalent FeS4 tetrahedra, edges with three LiS6 octahedra, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–57°. There are a spread of Fe–S bond distances ranging from 2.21–2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and two equivalent Fe+2.25+ atoms to form SLi3Fe2more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-754052

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; Li3(Fe2S3)2; Fe-Li-S

OSTI Identifier:: 1289229

DOI:: https://doi.org/10.17188/1289229

Citation Formats


                    The Materials Project. Materials Data on Li3(Fe2S3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289229.

Copy to clipboard


                    The Materials Project. Materials Data on Li3(Fe2S3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289229

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Li3(Fe2S3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289229.  https://www.osti.gov/servlets/purl/1289229. Pub date:Sun May 03 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1289229,

  title        = {Materials Data on Li3(Fe2S3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3(Fe2S3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with eight equivalent FeS4 tetrahedra, edges with six equivalent LiS6 octahedra, and edges with four equivalent FeS4 tetrahedra. There are two shorter (2.51 Å) and four longer (2.71 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 eight equivalent FeS4 tetrahedra, edges with six LiS6 octahedra, and edges with four equivalent FeS4 tetrahedra. There are two shorter (2.52 Å) and four longer (2.74 Å) Li–S bond lengths. Fe+2.25+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six LiS6 octahedra, corners with three equivalent FeS4 tetrahedra, edges with three LiS6 octahedra, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–57°. There are a spread of Fe–S bond distances ranging from 2.21–2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and two equivalent Fe+2.25+ atoms to form SLi3Fe2 square pyramids that share corners with six equivalent SLi3Fe3 octahedra, a cornercorner with one SLi3Fe2 square pyramid, edges with six equivalent SLi3Fe3 octahedra, and an edgeedge with one SLi3Fe2 square pyramid. The corner-sharing octahedra tilt angles range from 7–84°. In the second S2- site, S2- is bonded to three Li1+ and three equivalent Fe+2.25+ atoms to form distorted SLi3Fe3 octahedra that share corners with three equivalent SLi3Fe3 octahedra, corners with three equivalent SLi3Fe2 square pyramids, edges with six equivalent SLi3Fe3 octahedra, and edges with three equivalent SLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 0–88°.},

  doi          = {10.17188/1289229},

  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/10.17188/1289229

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on KRb(Fe2S3)2 by Materials Project

Dataset The Materials Project

RbK(Fe2S3)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.71 Å. K1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.36–3.73 Å. Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are two shorter (2.13 Å) and two longer (2.19 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site,more »« less
Materials Data on CsK(Fe2S3)2 by Materials Project

Dataset The Materials Project

CsK(Fe2S3)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.46–3.77 Å. K1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.42–3.84 Å. Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.19 Å. There are four inequivalent S2- sites. In the first S2- site, S2- ismore »« less
Materials Data on Fe2S3(NO6)2 by Materials Project

Dataset The Materials Project

Fe2(SO4)3N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Fe2(SO4)3 framework. In the Fe2(SO4)3 framework, there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Fe–O bond lengths are 2.02 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Fe–O bondmore »« less
Materials Data on Li3(FeO3)2 (SG:2) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Li3(CuO2)2 by Materials Project

Dataset The Materials Project

Li3Cu2O4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are two shorter (2.00 Å) and two longer (2.04 Å) Li–O bond lengths. In the third Li1+ site, Li1+more »« less

Similar Records