Materials Data on Th2Fe7 by Materials Project

doi:10.17188/1205018

Title: Materials Data on Th2Fe7 by Materials Project

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Abstract

Th2Fe7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Th–Fe bond distances ranging from 2.94–3.18 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Th–Fe bond distances ranging from 2.96–3.35 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Th and six equivalent Fe atoms to form FeTh6Fe6 cuboctahedra that share corners with twelve equivalent FeTh5Fe7 cuboctahedra, edges with six equivalent FeTh6Fe6 cuboctahedra, and faces with eighteen equivalent FeTh5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.59 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Th and six Fe atoms. All Fe–Fe bond lengths are 2.51 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Th and six Fe atoms. There are three shorter (2.51 Å) and three longer (2.52 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to fourmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-30639

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; Th2Fe7; Fe-Th

OSTI Identifier:: 1205018

DOI:: https://doi.org/10.17188/1205018

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                    The Materials Project. Materials Data on Th2Fe7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205018.

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                    The Materials Project. Materials Data on Th2Fe7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205018

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                    The Materials Project. 2020.  
"Materials Data on Th2Fe7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205018.  https://www.osti.gov/servlets/purl/1205018. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1205018,

  title        = {Materials Data on Th2Fe7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Th2Fe7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Th–Fe bond distances ranging from 2.94–3.18 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Th–Fe bond distances ranging from 2.96–3.35 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Th and six equivalent Fe atoms to form FeTh6Fe6 cuboctahedra that share corners with twelve equivalent FeTh5Fe7 cuboctahedra, edges with six equivalent FeTh6Fe6 cuboctahedra, and faces with eighteen equivalent FeTh5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.59 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Th and six Fe atoms. All Fe–Fe bond lengths are 2.51 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Th and six Fe atoms. There are three shorter (2.51 Å) and three longer (2.52 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to four equivalent Th and eight Fe atoms to form FeTh4Fe8 cuboctahedra that share corners with sixteen FeTh5Fe7 cuboctahedra, edges with ten FeTh5Fe7 cuboctahedra, and faces with ten FeTh4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.56 Å. In the fifth Fe site, Fe is bonded to five Th and seven Fe atoms to form distorted FeTh5Fe7 cuboctahedra that share corners with seventeen FeTh6Fe6 cuboctahedra, edges with eight FeTh4Fe8 cuboctahedra, and faces with fourteen FeTh6Fe6 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.57 Å) Fe–Fe bond lengths.},

  doi          = {10.17188/1205018},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1205018

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