Materials Data on Sm2NiRuO6 by Materials Project

doi:10.17188/1706968

Title: Materials Data on Sm2NiRuO6 by Materials Project

Abstract

Sm2RuNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.75 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Ru–O bond distances ranging from 2.01–2.05 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are two shorter (2.06 Å) and four longer (2.10 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+, one Ru4+, and one Ni2+ atom to form distorted corner-sharing OSm2NiRu trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Ru4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Ru4+, and one Ni2+ atom.

Publication Date:: 2020-05-03

Other Number(s):: mp-1208962

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; Sm2NiRuO6; Ni-O-Ru-Sm

OSTI Identifier:: 1706968

DOI:: https://doi.org/10.17188/1706968

Citation Formats


                    The Materials Project. Materials Data on Sm2NiRuO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1706968.

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                    The Materials Project. Materials Data on Sm2NiRuO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1706968

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                    The Materials Project. 2020.  
"Materials Data on Sm2NiRuO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1706968.  https://www.osti.gov/servlets/purl/1706968. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1706968,

  title        = {Materials Data on Sm2NiRuO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sm2RuNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.75 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Ru–O bond distances ranging from 2.01–2.05 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are two shorter (2.06 Å) and four longer (2.10 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+, one Ru4+, and one Ni2+ atom to form distorted corner-sharing OSm2NiRu trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Ru4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Ru4+, and one Ni2+ atom.},

  doi          = {10.17188/1706968},

  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)