Materials Data on Li4TiS4 by Materials Project

doi:10.17188/1296949

Title: Materials Data on Li4TiS4 by Materials Project

Dataset
Other Related Research

Abstract

Li4TiS4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–3.17 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All Li–S bond lengths are 2.51 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Ti–S bond lengths are 2.25 Å. In the second Ti4+ site, Ti4+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Ti–S bond lengths are 2.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to six Li1+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one Ti4+ atom.

Authors:: The Materials Project

Publication Date:: Fri May 29 00:00:00 EDT 2020

Other Number(s):: mp-766600

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; Li4TiS4; Li-S-Ti

OSTI Identifier:: 1296949

DOI:: https://doi.org/10.17188/1296949

Citation Formats


                    The Materials Project. Materials Data on Li4TiS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1296949.

Copy to clipboard


                    The Materials Project. Materials Data on Li4TiS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1296949

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Li4TiS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1296949.  https://www.osti.gov/servlets/purl/1296949. Pub date:Fri May 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1296949,

  title        = {Materials Data on Li4TiS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li4TiS4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–3.17 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All Li–S bond lengths are 2.51 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Ti–S bond lengths are 2.25 Å. In the second Ti4+ site, Ti4+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Ti–S bond lengths are 2.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to six Li1+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one Ti4+ atom.},

  doi          = {10.17188/1296949},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 29 00:00:00 EDT 2020},

  month        = {Fri May 29 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1296949

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Li4TiS4 by Materials Project

Dataset The Materials Project

Li4TiS4 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 in a 3-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–3.23 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share a cornercorner with one TiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one LiS5 square pyramid, edges with two equivalent TiS4 tetrahedra, and edges with two equivalent LiS5 trigonal bipyramids. Theremore »« less
Materials Data on Li4TiS4 by Materials Project

Dataset The Materials Project

Li4TiS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent TiS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent TiS4 tetrahedra, and faces with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.61–2.90 Å. In themore »« less
Materials Data on Li4TiS4 by Materials Project

Dataset The Materials Project

Li4TiS4 crystallizes in the orthorhombic Cmcm 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 TiS4 tetrahedra, corners with six LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.45 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 TiS4 tetrahedra, corners with six LiS4 tetrahedra, and edges with threemore »« less
Materials Data on Li4TiS4 (SG:121) 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 LiMg9B20 by Materials Project

Dataset The Materials Project

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread ofmore »« less

Similar Records