Materials Data on DyThFe14B by Materials Project

doi:10.17188/1732267

Title: Materials Data on DyThFe14B by Materials Project

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Abstract

ThDyFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Th is bonded in a 1-coordinate geometry to one Th, two equivalent Dy, sixteen Fe, and one B atom. The Th–Th bond length is 3.57 Å. Both Th–Dy bond lengths are 3.79 Å. There are a spread of Th–Fe bond distances ranging from 3.05–3.36 Å. The Th–B bond length is 2.88 Å. Dy is bonded in a 10-coordinate geometry to two equivalent Th, sixteen Fe, and two equivalent B atoms. There are a spread of Dy–Fe bond distances ranging from 2.98–3.23 Å. Both Dy–B bond lengths are 3.22 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Dy, four Fe, and two equivalent B atoms. There are two shorter (2.50 Å) and two longer (2.75 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.05 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to one Th, one Dy, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.65 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-06-05

Other Number(s):: mp-1226066

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; DyThFe14B; B-Dy-Fe-Th

OSTI Identifier:: 1732267

DOI:: https://doi.org/10.17188/1732267

Citation Formats


                    The Materials Project. Materials Data on DyThFe14B by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732267.

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                    The Materials Project. Materials Data on DyThFe14B by Materials Project.  United States.  doi:https://doi.org/10.17188/1732267

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                    The Materials Project. 2020.  
"Materials Data on DyThFe14B by Materials Project".  United States.  doi:https://doi.org/10.17188/1732267.  https://www.osti.gov/servlets/purl/1732267. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1732267,

  title        = {Materials Data on DyThFe14B by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThDyFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Th is bonded in a 1-coordinate geometry to one Th, two equivalent Dy, sixteen Fe, and one B atom. The Th–Th bond length is 3.57 Å. Both Th–Dy bond lengths are 3.79 Å. There are a spread of Th–Fe bond distances ranging from 3.05–3.36 Å. The Th–B bond length is 2.88 Å. Dy is bonded in a 10-coordinate geometry to two equivalent Th, sixteen Fe, and two equivalent B atoms. There are a spread of Dy–Fe bond distances ranging from 2.98–3.23 Å. Both Dy–B bond lengths are 3.22 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Dy, four Fe, and two equivalent B atoms. There are two shorter (2.50 Å) and two longer (2.75 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.05 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to one Th, one Dy, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.65 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Th, one Dy, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.65–2.75 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to one Th, one Dy, seven Fe, and one B atom. There are one shorter (2.55 Å) and one longer (2.58 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.08 Å. In the fifth Fe site, Fe is bonded to two equivalent Th, two equivalent Dy, and eight Fe atoms to form FeDy2Th2Fe8 cuboctahedra that share corners with twelve FeDy2Th2Fe8 cuboctahedra and faces with four equivalent FeDyTh2Fe9 cuboctahedra. In the sixth Fe site, Fe is bonded to two equivalent Th, one Dy, and nine Fe atoms to form distorted FeDyTh2Fe9 cuboctahedra that share corners with eight FeDy2Th2Fe8 cuboctahedra, an edgeedge with one FeDyTh2Fe9 cuboctahedra, and faces with four FeDy2Th2Fe8 cuboctahedra. The Fe–Fe bond length is 2.42 Å. B is bonded in a 6-coordinate geometry to one Th, two equivalent Dy, and six Fe atoms.},

  doi          = {10.17188/1732267},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1732267

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