Materials Data on TiAlVC by Materials Project

doi:10.17188/1707507

Title: Materials Data on TiAlVC by Materials Project

Abstract

TiVAlC is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.87 Å. All Ti–C bond lengths are 2.09 Å. V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.76 Å. All V–C bond lengths are 2.04 Å. Al is bonded to three equivalent Ti, three equivalent V, and six equivalent Al atoms to form AlTi3Al6V3 cuboctahedra that share corners with six equivalent AlTi3Al6V3 cuboctahedra, corners with six CTi6 octahedra, edges with six equivalent AlTi3Al6V3 cuboctahedra, edges with six CTi6 octahedra, and faces with six equivalent AlTi3Al6V3 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Al–Al bond lengths are 3.00 Å. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent AlTi3Al6V3 cuboctahedra, edges with six equivalent AlTi3Al6V3 cuboctahedra, and edges with six equivalent CTi6 octahedra. In the second C site, C is bonded to six equivalent V atoms to form CV6more »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1217042

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; TiAlVC; Al-C-Ti-V

OSTI Identifier:: 1707507

DOI:: https://doi.org/10.17188/1707507

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                    The Materials Project. Materials Data on TiAlVC by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1707507.

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                    The Materials Project. Materials Data on TiAlVC by Materials Project.  United States.  doi:https://doi.org/10.17188/1707507

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                    The Materials Project. 2020.  
"Materials Data on TiAlVC by Materials Project".  United States.  doi:https://doi.org/10.17188/1707507.  https://www.osti.gov/servlets/purl/1707507. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1707507,

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

  author       = {The Materials Project},

  abstractNote = {TiVAlC is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.87 Å. All Ti–C bond lengths are 2.09 Å. V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.76 Å. All V–C bond lengths are 2.04 Å. Al is bonded to three equivalent Ti, three equivalent V, and six equivalent Al atoms to form AlTi3Al6V3 cuboctahedra that share corners with six equivalent AlTi3Al6V3 cuboctahedra, corners with six CTi6 octahedra, edges with six equivalent AlTi3Al6V3 cuboctahedra, edges with six CTi6 octahedra, and faces with six equivalent AlTi3Al6V3 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Al–Al bond lengths are 3.00 Å. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent AlTi3Al6V3 cuboctahedra, edges with six equivalent AlTi3Al6V3 cuboctahedra, and edges with six equivalent CTi6 octahedra. In the second C site, C is bonded to six equivalent V atoms to form CV6 octahedra that share corners with six equivalent AlTi3Al6V3 cuboctahedra, edges with six equivalent AlTi3Al6V3 cuboctahedra, and edges with six equivalent CV6 octahedra.},

  doi          = {10.17188/1707507},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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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)