Materials Data on Ti16CuS32 by Materials Project

doi:10.17188/1297389

Title: Materials Data on Ti16CuS32 by Materials Project

Abstract

Ti16CuS32 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are eight inequivalent Ti+3.94+ sites. In the first Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.39–2.47 Å. In the second Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.43–2.45 Å. In the third Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six TiS6 octahedra. There are three shorter (2.37 Å) and three longer (2.48 Å) Ti–S bond lengths. In the fourth Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.39 Å) and three longer (2.49 Å) Ti–S bond lengths. In the fifth Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.44 Å) and three longer (2.45 Å) Ti–S bond lengths. In the sixth Ti+3.94+ site,more »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-767157

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; Ti16CuS32; Cu-S-Ti

OSTI Identifier:: 1297389

DOI:: 10.17188/1297389

Citation Formats


                    The Materials Project. Materials Data on Ti16CuS32 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1297389.

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                    The Materials Project. Materials Data on Ti16CuS32 by Materials Project.  United States.  doi:10.17188/1297389.

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                    The Materials Project. 2020.  
"Materials Data on Ti16CuS32 by Materials Project".  United States.  doi:10.17188/1297389.  https://www.osti.gov/servlets/purl/1297389. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1297389,

  title        = {Materials Data on Ti16CuS32 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti16CuS32 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are eight inequivalent Ti+3.94+ sites. In the first Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.39–2.47 Å. In the second Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.43–2.45 Å. In the third Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six TiS6 octahedra. There are three shorter (2.37 Å) and three longer (2.48 Å) Ti–S bond lengths. In the fourth Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.39 Å) and three longer (2.49 Å) Ti–S bond lengths. In the fifth Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.44 Å) and three longer (2.45 Å) Ti–S bond lengths. In the sixth Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.43–2.45 Å. In the seventh Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form TiS6 octahedra that share a cornercorner with one CuS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.46 Å. In the eighth Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.41 Å) and three longer (2.47 Å) Ti–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are one shorter (2.22 Å) and three longer (2.23 Å) Cu–S bond lengths. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ti+3.94+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing STi3Cu trigonal pyramids. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.94+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.94+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.94+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.94+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.94+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.94+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.94+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.94+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.94+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.94+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.94+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.94+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.94+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.94+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti+3.94+ and one Cu1+ atom.},

  doi          = {10.17188/1297389},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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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 »

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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)