Materials Data on Tb2Fe14B by Materials Project

doi:10.17188/1276601

Title: Materials Data on Tb2Fe14B by Materials Project

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Abstract

Tb2Fe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Tb–Fe bond distances ranging from 3.03–3.36 Å. The Tb–B bond length is 2.87 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Tb–Fe bond distances ranging from 3.00–3.19 Å. Both Tb–B bond lengths are 3.26 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to two Tb, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.72 Å. The Fe–B bond length is 2.07 Å. In the second Fe site, Fe is bonded to four Tb and eight Fe atoms to form FeTb4Fe8 cuboctahedra that share corners with twelve FeTb4Fe8 cuboctahedra and faces with four equivalent FeTb3Fe9 cuboctahedra. All Fe–Fe bond lengths are 2.44 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Tb, fourmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-5759

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; Tb2Fe14B; B-Fe-Tb

OSTI Identifier:: 1276601

DOI:: https://doi.org/10.17188/1276601

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                    The Materials Project. Materials Data on Tb2Fe14B by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276601.

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                    The Materials Project. Materials Data on Tb2Fe14B by Materials Project.  United States.  doi:https://doi.org/10.17188/1276601

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                    The Materials Project. 2020.  
"Materials Data on Tb2Fe14B by Materials Project".  United States.  doi:https://doi.org/10.17188/1276601.  https://www.osti.gov/servlets/purl/1276601. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1276601,

  title        = {Materials Data on Tb2Fe14B by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tb2Fe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Tb–Fe bond distances ranging from 3.03–3.36 Å. The Tb–B bond length is 2.87 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Tb–Fe bond distances ranging from 3.00–3.19 Å. Both Tb–B bond lengths are 3.26 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to two Tb, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.72 Å. The Fe–B bond length is 2.07 Å. In the second Fe site, Fe is bonded to four Tb and eight Fe atoms to form FeTb4Fe8 cuboctahedra that share corners with twelve FeTb4Fe8 cuboctahedra and faces with four equivalent FeTb3Fe9 cuboctahedra. All Fe–Fe bond lengths are 2.44 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Tb, four Fe, and two equivalent B atoms. There are two shorter (2.49 Å) and two longer (2.74 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.07 Å. In the fourth Fe site, Fe is bonded to three Tb and nine Fe atoms to form distorted FeTb3Fe9 cuboctahedra that share corners with eight FeTb4Fe8 cuboctahedra, an edgeedge with one FeTb3Fe9 cuboctahedra, and faces with four FeTb4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.77 Å. In the fifth Fe site, Fe is bonded in a distorted q6 geometry to two Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.54–2.64 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to two Tb and twelve Fe atoms. B is bonded in a 6-coordinate geometry to three Tb and six Fe atoms.},

  doi          = {10.17188/1276601},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1276601

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