Materials Data on Tm2Fe14C by Materials Project

doi:10.17188/1275676

Title: Materials Data on Tm2Fe14C by Materials Project

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Abstract

Tm2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Tm–Fe bond distances ranging from 2.99–3.34 Å. The Tm–C bond length is 2.81 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Tm–Fe bond distances ranging from 2.94–3.22 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two Tm and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.60–2.77 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two Tm, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. The Fe–C bond length is 1.97 Å. In the third Fe site, Fe is bonded to two Tm and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeTm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.56 Å.more »« less

Authors:: The Materials Project

Publication Date:: 2020-06-04

Other Number(s):: mp-570414

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; Tm2Fe14C; C-Fe-Tm

OSTI Identifier:: 1275676

DOI:: https://doi.org/10.17188/1275676

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                    The Materials Project. Materials Data on Tm2Fe14C by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275676.

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                    The Materials Project. Materials Data on Tm2Fe14C by Materials Project.  United States.  doi:https://doi.org/10.17188/1275676

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                    The Materials Project. 2020.  
"Materials Data on Tm2Fe14C by Materials Project".  United States.  doi:https://doi.org/10.17188/1275676.  https://www.osti.gov/servlets/purl/1275676. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1275676,

  title        = {Materials Data on Tm2Fe14C by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tm2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Tm–Fe bond distances ranging from 2.99–3.34 Å. The Tm–C bond length is 2.81 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Tm–Fe bond distances ranging from 2.94–3.22 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two Tm and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.60–2.77 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two Tm, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. The Fe–C bond length is 1.97 Å. In the third Fe site, Fe is bonded to two Tm and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeTm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.56 Å. In the fourth Fe site, Fe is bonded to four Tm and eight Fe atoms to form a mixture of distorted face and corner-sharing FeTm4Fe8 cuboctahedra. In the fifth Fe site, Fe is bonded to three Tm and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeTm3Fe9 cuboctahedra. There are one shorter (2.38 Å) and one longer (2.51 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a water-like geometry to two equivalent Tm, four Fe, and two equivalent C atoms. Both Fe–C bond lengths are 2.02 Å. C is bonded in a 6-coordinate geometry to one Tm and six Fe atoms.},

  doi          = {10.17188/1275676},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1275676

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