Materials Data on Li2(TaS2)3 by Materials Project

doi:10.17188/1290151

Title: Materials Data on Li2(TaS2)3 by Materials Project

Abstract

Li2(TaS2)3 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids, edges with three equivalent LiS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Li–S bond lengths are 2.57 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve TaS6 pentagonal pyramids, edges with three equivalent LiS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Li–S bond lengths are 2.57 Å. There are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent LiS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Ta–S bond lengths are 2.49 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with nine LiS6 octahedra, edges withmore »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-755664

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Li2(TaS2)3; Li-S-Ta

OSTI Identifier:: 1290151

DOI:: 10.17188/1290151

Citation Formats


                    The Materials Project. Materials Data on Li2(TaS2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290151.

Copy to clipboard


                    The Materials Project. Materials Data on Li2(TaS2)3 by Materials Project.  United States.  doi:10.17188/1290151.

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Li2(TaS2)3 by Materials Project".  United States.  doi:10.17188/1290151.  https://www.osti.gov/servlets/purl/1290151. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1290151,

  title        = {Materials Data on Li2(TaS2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2(TaS2)3 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids, edges with three equivalent LiS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Li–S bond lengths are 2.57 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve TaS6 pentagonal pyramids, edges with three equivalent LiS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Li–S bond lengths are 2.57 Å. There are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent LiS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Ta–S bond lengths are 2.49 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with nine LiS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.48 Å) and three longer (2.50 Å) Ta–S bond lengths. S2- is bonded to two Li1+ and three Ta+3.33+ atoms to form a mixture of distorted face, edge, and corner-sharing SLi2Ta3 trigonal bipyramids.},

  doi          = {10.17188/1290151},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: 10.17188/1290151

Save / Share:

Export Metadata

Save to My Library

The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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

Materials Data on Na2(TaS2)3 by Materials Project

Dataset The Materials Project

Na2(TaS2)3 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.84 Å) and three longer (2.85 Å) Na–S bond lengths. There are three inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.50 Å) Ta–S bond lengths. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bondmore »« less
Materials Data on K2(TaS2)3 by Materials Project

Dataset The Materials Project

K2(TaS2)3 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.11 Å) and three longer (3.14 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.12 Å) and three longer (3.14 Å) K–S bond lengths. There are three inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distortedmore »« less
Materials Data on Li2(FeO2)3 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 Li2(TmGe)3 by Materials Project

Dataset The Materials Project

Li2(TmGe)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to four equivalent Tm and four Ge atoms to form a mixture of distorted face, edge, and corner-sharing LiTm4Ge4 tetrahedra. There are a spread of Li–Tm bond distances ranging from 3.12–3.25 Å. There are a spread of Li–Ge bond distances ranging from 2.52–2.67 Å. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 10-coordinate geometry to four equivalent Li and six Ge atoms. There are a spread of Tm–Ge bond distances ranging from 3.00–3.09 Å. In the secondmore »« less
Materials Data on Li2(CoO2)3 by Materials Project

Dataset The Materials Project

Li2(CoO2)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.03 Å. There are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are two shorter (1.95 Å) and four longer (2.08 Å) Co–O bond lengths. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–2.11 Å. Theremore »« less

Similar Records

Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)