Materials Data on Fe2Co3O10 by Materials Project

doi:10.17188/1305469

Title: Materials Data on Fe2Co3O10 by Materials Project

Abstract

Fe2Co3O10 is trigonal omega-derived structured and crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Fe2Co3O10 sheet oriented in the (-1, 0, 2) direction. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four CoO6 octahedra. All Fe–O bond lengths are 1.97 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent CoO6 octahedra and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. In the third Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.05 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent CoO6 octahedra and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. There are six inequivalent Co sites. In the first Co site, Co is bondedmore »« less

Publication Date:: 2020-06-05

Other Number(s):: mp-778217

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; Fe2Co3O10; Co-Fe-O

OSTI Identifier:: 1305469

DOI:: 10.17188/1305469

Citation Formats


                    The Materials Project. Materials Data on Fe2Co3O10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1305469.

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                    The Materials Project. Materials Data on Fe2Co3O10 by Materials Project.  United States.  doi:10.17188/1305469.

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                    The Materials Project. 2020.  
"Materials Data on Fe2Co3O10 by Materials Project".  United States.  doi:10.17188/1305469.  https://www.osti.gov/servlets/purl/1305469. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1305469,

  title        = {Materials Data on Fe2Co3O10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe2Co3O10 is trigonal omega-derived structured and crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Fe2Co3O10 sheet oriented in the (-1, 0, 2) direction. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four CoO6 octahedra. All Fe–O bond lengths are 1.97 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent CoO6 octahedra and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. In the third Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.05 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent CoO6 octahedra and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. There is two shorter (1.89 Å) and four longer (1.91 Å) Co–O bond length. In the second Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the third Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.91 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.91 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two equivalent CoO6 octahedra and edges with four FeO6 octahedra. There are a spread of Co–O bond distances ranging from 1.85–1.90 Å. In the sixth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two equivalent Co atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the tenth O site, O is bonded in a distorted T-shaped geometry to two equivalent Fe and one Co atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to two equivalent Fe and one Co atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two equivalent Co atoms. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two equivalent Co atoms. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to two equivalent Fe and one Co atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the eighteenth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the nineteenth O site, O is bonded in a distorted T-shaped geometry to two equivalent Fe and one Co atom. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two equivalent Co atoms.},

  doi          = {10.17188/1305469},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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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)