Materials Data on Lu2Fe14C by Materials Project

doi:10.17188/1274114

Title: Materials Data on Lu2Fe14C by Materials Project

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Abstract

Lu2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Lu–Fe bond distances ranging from 2.98–3.34 Å. The Lu–C bond length is 2.81 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to sixteen Fe atoms. There are a spread of Lu–Fe bond distances ranging from 2.93–3.23 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Lu and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.34–2.74 Å. In the second Fe site, Fe is bonded to two Lu and ten Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLu2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.60 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two Lu and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.71–2.77 Å. In the fourth Fe site, Fe is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Fri Jun 05 00:00:00 EDT 2020

Other Number(s):: mp-567900

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Lu2Fe14C; C-Fe-Lu

OSTI Identifier:: 1274114

DOI:: https://doi.org/10.17188/1274114

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                    The Materials Project. Materials Data on Lu2Fe14C by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274114.

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                    The Materials Project. Materials Data on Lu2Fe14C by Materials Project.  United States.  doi:https://doi.org/10.17188/1274114

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                    The Materials Project. 2020.  
"Materials Data on Lu2Fe14C by Materials Project".  United States.  doi:https://doi.org/10.17188/1274114.  https://www.osti.gov/servlets/purl/1274114. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1274114,

  title        = {Materials Data on Lu2Fe14C by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Lu2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Lu–Fe bond distances ranging from 2.98–3.34 Å. The Lu–C bond length is 2.81 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to sixteen Fe atoms. There are a spread of Lu–Fe bond distances ranging from 2.93–3.23 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Lu and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.34–2.74 Å. In the second Fe site, Fe is bonded to two Lu and ten Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLu2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.60 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two Lu and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.71–2.77 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to two Lu, seven Fe, and one C atom. The Fe–Fe bond length is 2.46 Å. The Fe–C bond length is 1.97 Å. In the fifth Fe site, Fe is bonded to four Lu and eight Fe atoms to form a mixture of distorted corner and face-sharing FeLu4Fe8 cuboctahedra. In the sixth Fe site, Fe is bonded in a water-like geometry to two equivalent Lu, four Fe, and two equivalent C atoms. Both Fe–C bond lengths are 2.01 Å. C is bonded in a 6-coordinate geometry to one Lu and six Fe atoms.},

  doi          = {10.17188/1274114},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jun 05 00:00:00 EDT 2020},

  month        = {Fri Jun 05 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1274114

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