Materials Data on HoSiRu2C by Materials Project

doi:10.17188/1275519

Title: Materials Data on HoSiRu2C by Materials Project

Abstract

HoRu2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho3+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. All Ho–Si bond lengths are 3.11 Å. All Ho–C bond lengths are 2.66 Å. Ru+2.50+ is bonded to three equivalent Si4- and one C4- atom to form a mixture of distorted edge and corner-sharing RuSi3C tetrahedra. There are two shorter (2.47 Å) and one longer (2.48 Å) Ru–Si bond lengths. The Ru–C bond length is 1.87 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Ho3+ and six equivalent Ru+2.50+ atoms. C4- is bonded to four equivalent Ho3+ and two equivalent Ru+2.50+ atoms to form a mixture of edge and corner-sharing CHo4Ru2 octahedra. The corner-sharing octahedral tilt angles are 22°.

Publication Date:: 2020-07-16

Other Number(s):: mp-570102

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; HoSiRu2C; C-Ho-Ru-Si

OSTI Identifier:: 1275519

DOI:: 10.17188/1275519

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                    The Materials Project. Materials Data on HoSiRu2C by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275519.

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                    The Materials Project. Materials Data on HoSiRu2C by Materials Project.  United States.  doi:10.17188/1275519.

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                    The Materials Project. 2020.  
"Materials Data on HoSiRu2C by Materials Project".  United States.  doi:10.17188/1275519.  https://www.osti.gov/servlets/purl/1275519. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1275519,

  title        = {Materials Data on HoSiRu2C by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HoRu2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho3+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. All Ho–Si bond lengths are 3.11 Å. All Ho–C bond lengths are 2.66 Å. Ru+2.50+ is bonded to three equivalent Si4- and one C4- atom to form a mixture of distorted edge and corner-sharing RuSi3C tetrahedra. There are two shorter (2.47 Å) and one longer (2.48 Å) Ru–Si bond lengths. The Ru–C bond length is 1.87 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Ho3+ and six equivalent Ru+2.50+ atoms. C4- is bonded to four equivalent Ho3+ and two equivalent Ru+2.50+ atoms to form a mixture of edge and corner-sharing CHo4Ru2 octahedra. The corner-sharing octahedral tilt angles are 22°.},

  doi          = {10.17188/1275519},

  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)