Materials Data on TaCo3 by Materials Project

doi:10.17188/1745599

Title: Materials Data on TaCo3 by Materials Project

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Abstract

Co3Ta crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Co atoms. There are one shorter (2.81 Å) and three longer (2.91 Å) Ta–Ta bond lengths. There are a spread of Ta–Co bond distances ranging from 2.74–2.81 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to fifteen Co atoms. There are a spread of Ta–Co bond distances ranging from 2.65–2.88 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to three equivalent Ta and twelve Co atoms. There are nine shorter (2.76 Å) and three longer (2.81 Å) Ta–Co bond lengths. There are six inequivalent Co sites. In the first Co site, Co is bonded to five Ta and seven Co atoms to form distorted CoTa5Co7 cuboctahedra that share corners with eighteen CoTa5Co7 cuboctahedra, edges with six CoTa2Co10 cuboctahedra, and faces with eighteen CoTa5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.29–2.82 Å. In the second Co site, Co is bonded to two equivalent Ta and ten Co atoms to form distortedmore »« less

Authors:: The Materials Project

Publication Date:: Thu Jun 04 00:00:00 EDT 2020

Other Number(s):: mp-1218185

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; TaCo3; Co-Ta

OSTI Identifier:: 1745599

DOI:: https://doi.org/10.17188/1745599

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                    The Materials Project. Materials Data on TaCo3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1745599.

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                    The Materials Project. Materials Data on TaCo3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1745599

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                    The Materials Project. 2020.  
"Materials Data on TaCo3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1745599.  https://www.osti.gov/servlets/purl/1745599. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1745599,

  title        = {Materials Data on TaCo3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Co3Ta crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Co atoms. There are one shorter (2.81 Å) and three longer (2.91 Å) Ta–Ta bond lengths. There are a spread of Ta–Co bond distances ranging from 2.74–2.81 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to fifteen Co atoms. There are a spread of Ta–Co bond distances ranging from 2.65–2.88 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to three equivalent Ta and twelve Co atoms. There are nine shorter (2.76 Å) and three longer (2.81 Å) Ta–Co bond lengths. There are six inequivalent Co sites. In the first Co site, Co is bonded to five Ta and seven Co atoms to form distorted CoTa5Co7 cuboctahedra that share corners with eighteen CoTa5Co7 cuboctahedra, edges with six CoTa2Co10 cuboctahedra, and faces with eighteen CoTa5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.29–2.82 Å. In the second Co site, Co is bonded to two equivalent Ta and ten Co atoms to form distorted CoTa2Co10 cuboctahedra that share corners with eighteen CoTa3Co9 cuboctahedra, edges with six CoTa2Co10 cuboctahedra, and faces with eighteen CoTa5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.70 Å. In the third Co site, Co is bonded to six Ta and six Co atoms to form CoTa6Co6 cuboctahedra that share corners with eighteen CoTa6Co6 cuboctahedra, edges with six CoTa5Co7 cuboctahedra, and faces with eighteen CoTa5Co7 cuboctahedra. There are four shorter (2.35 Å) and two longer (2.40 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to three equivalent Ta and nine Co atoms to form distorted CoTa3Co9 cuboctahedra that share corners with fifteen CoTa5Co7 cuboctahedra, edges with six equivalent CoTa3Co9 cuboctahedra, and faces with nineteen CoTa5Co7 cuboctahedra. All Co–Co bond lengths are 2.79 Å. In the fifth Co site, Co is bonded to six Ta and six Co atoms to form CoTa6Co6 cuboctahedra that share corners with fifteen CoTa5Co7 cuboctahedra, edges with six equivalent CoTa6Co6 cuboctahedra, and faces with nineteen CoTa5Co7 cuboctahedra. In the sixth Co site, Co is bonded in a 3-coordinate geometry to three equivalent Ta and thirteen Co atoms. The Co–Co bond length is 2.66 Å.},

  doi          = {10.17188/1745599},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jun 04 00:00:00 EDT 2020},

  month        = {Thu Jun 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1745599

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