Materials Data on YErFe14B by Materials Project

doi:10.17188/1711533

Title: Materials Data on YErFe14B by Materials Project

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Abstract

ErYFe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Er–Fe bond distances ranging from 3.03–3.35 Å. The Er–B bond length is 2.87 Å. Y is bonded in a 10-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Y–Fe bond distances ranging from 3.00–3.19 Å. Both Y–B bond lengths are 3.25 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to one Er, one Y, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.72 Å. The Fe–B bond length is 2.07 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Er, one Y, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.78 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, one Y, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.49 Å.more »« less

Authors:: The Materials Project

Publication Date:: 2020-06-04

Other Number(s):: mp-1216335

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; YErFe14B; B-Er-Fe-Y

OSTI Identifier:: 1711533

DOI:: https://doi.org/10.17188/1711533

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                    The Materials Project. Materials Data on YErFe14B by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711533.

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                    The Materials Project. Materials Data on YErFe14B by Materials Project.  United States.  doi:https://doi.org/10.17188/1711533

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                    The Materials Project. 2020.  
"Materials Data on YErFe14B by Materials Project".  United States.  doi:https://doi.org/10.17188/1711533.  https://www.osti.gov/servlets/purl/1711533. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1711533,

  title        = {Materials Data on YErFe14B by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ErYFe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Er–Fe bond distances ranging from 3.03–3.35 Å. The Er–B bond length is 2.87 Å. Y is bonded in a 10-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Y–Fe bond distances ranging from 3.00–3.19 Å. Both Y–B bond lengths are 3.25 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to one Er, one Y, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.72 Å. The Fe–B bond length is 2.07 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Er, one Y, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.78 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, one Y, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.49 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to one Er, one Y, and ten Fe atoms. There are one shorter (2.44 Å) and three longer (2.54 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Y, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.07 Å. In the sixth Fe site, Fe is bonded to two equivalent Er, two equivalent Y, and eight Fe atoms to form corner-sharing FeY2Er2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Er, two equivalent Y, and six Fe atoms.},

  doi          = {10.17188/1711533},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1711533

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