Materials Data on Th(CoAs)2 by Materials Project

doi:10.17188/1664942

Title: Materials Data on Th(CoAs)2 by Materials Project

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Abstract

Th(CoAs)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.14 Å) and four longer (3.16 Å) Th–As bond lengths. There are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. All Co–As bond lengths are 2.43 Å. In the second Co1+ site, Co1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are four shorter (2.35 Å) and one longer (2.37 Å) Co–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent Th4+ and four equivalent Co1+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Th4+ and five Co1+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-1080800

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; Th(CoAs)2; As-Co-Th

OSTI Identifier:: 1664942

DOI:: https://doi.org/10.17188/1664942

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                    The Materials Project. Materials Data on Th(CoAs)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1664942.

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                    The Materials Project. Materials Data on Th(CoAs)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1664942

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                    The Materials Project. 2020.  
"Materials Data on Th(CoAs)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1664942.  https://www.osti.gov/servlets/purl/1664942. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1664942,

  title        = {Materials Data on Th(CoAs)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Th(CoAs)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.14 Å) and four longer (3.16 Å) Th–As bond lengths. There are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. All Co–As bond lengths are 2.43 Å. In the second Co1+ site, Co1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are four shorter (2.35 Å) and one longer (2.37 Å) Co–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent Th4+ and four equivalent Co1+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Th4+ and five Co1+ atoms.},

  doi          = {10.17188/1664942},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1664942

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