Materials Data on U2Ti3Si4 by Materials Project

doi:10.17188/1199000

Title: Materials Data on U2Ti3Si4 by Materials Project

Abstract

U2Ti3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U3+ is bonded in a 8-coordinate geometry to one U3+ and seven Si4- atoms. The U–U bond length is 2.65 Å. There are a spread of U–Si bond distances ranging from 2.75–3.01 Å. There are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six Si4- atoms to form a mixture of distorted corner, edge, and face-sharing TiSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Ti–Si bond distances ranging from 2.56–2.71 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six Si4- atoms to form a mixture of corner and face-sharing TiSi6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.67 Å) and two longer (2.74 Å) Ti–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent U3+, five Ti+3.33+, and one Si4- atom. The Si–Si bond length is 2.61 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U3+, four Ti+3.33+, and one Si4- atom. The Si–Si bond lengthmore » is 2.40 Å.« less

Publication Date:: 2020-07-15

Other Number(s):: mp-22814

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; U2Ti3Si4; Si-Ti-U

OSTI Identifier:: 1199000

DOI:: 10.17188/1199000

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                    The Materials Project. Materials Data on U2Ti3Si4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199000.

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                    The Materials Project. Materials Data on U2Ti3Si4 by Materials Project.  United States.  doi:10.17188/1199000.

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                    The Materials Project. 2020.  
"Materials Data on U2Ti3Si4 by Materials Project".  United States.  doi:10.17188/1199000.  https://www.osti.gov/servlets/purl/1199000. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1199000,

  title        = {Materials Data on U2Ti3Si4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {U2Ti3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U3+ is bonded in a 8-coordinate geometry to one U3+ and seven Si4- atoms. The U–U bond length is 2.65 Å. There are a spread of U–Si bond distances ranging from 2.75–3.01 Å. There are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six Si4- atoms to form a mixture of distorted corner, edge, and face-sharing TiSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Ti–Si bond distances ranging from 2.56–2.71 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six Si4- atoms to form a mixture of corner and face-sharing TiSi6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.67 Å) and two longer (2.74 Å) Ti–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent U3+, five Ti+3.33+, and one Si4- atom. The Si–Si bond length is 2.61 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U3+, four Ti+3.33+, and one Si4- atom. The Si–Si bond length is 2.40 Å.},

  doi          = {10.17188/1199000},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)