Materials Data on Eu2NiO4 by Materials Project

doi:10.17188/1299714

Title: Materials Data on Eu2NiO4 by Materials Project

Abstract

Eu2NiO4 is (La,Ba)CuO4 structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.30–2.76 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.90 Å) and two longer (2.11 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Eu3+ and one Ni2+ atom to form distorted OEu5Ni octahedra that share corners with seventeen OEu5Ni octahedra, edges with eight equivalent OEu5Ni octahedra, and faces with four equivalent OEu4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 2–53°. In the second O2- site, O2- is bonded to four equivalent Eu3+ and two equivalent Ni2+ atoms to form distorted OEu4Ni2 octahedra that share corners with fourteen OEu5Ni octahedra, edges with two equivalent OEu4Ni2 octahedra, and faces with eight OEu5Ni octahedra. The corner-sharing octahedra tilt angles range from 1–53°.

Publication Date:: 2020-07-23

Other Number(s):: mp-770352

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; Eu2NiO4; Eu-Ni-O

OSTI Identifier:: 1299714

DOI:: 10.17188/1299714

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                    The Materials Project. Materials Data on Eu2NiO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1299714.

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                    The Materials Project. Materials Data on Eu2NiO4 by Materials Project.  United States.  doi:10.17188/1299714.

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                    The Materials Project. 2020.  
"Materials Data on Eu2NiO4 by Materials Project".  United States.  doi:10.17188/1299714.  https://www.osti.gov/servlets/purl/1299714. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1299714,

  title        = {Materials Data on Eu2NiO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Eu2NiO4 is (La,Ba)CuO4 structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.30–2.76 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.90 Å) and two longer (2.11 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Eu3+ and one Ni2+ atom to form distorted OEu5Ni octahedra that share corners with seventeen OEu5Ni octahedra, edges with eight equivalent OEu5Ni octahedra, and faces with four equivalent OEu4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 2–53°. In the second O2- site, O2- is bonded to four equivalent Eu3+ and two equivalent Ni2+ atoms to form distorted OEu4Ni2 octahedra that share corners with fourteen OEu5Ni octahedra, edges with two equivalent OEu4Ni2 octahedra, and faces with eight OEu5Ni octahedra. The corner-sharing octahedra tilt angles range from 1–53°.},

  doi          = {10.17188/1299714},

  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)