Materials Data on Ba(Co5As3)2 by Materials Project

doi:10.17188/1197251

Title: Materials Data on Ba(Co5As3)2 by Materials Project

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Abstract

Ba(Co5As3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eight As3- atoms. There are a spread of Ba–As bond distances ranging from 3.24–3.66 Å. There are seven inequivalent Co+1.60+ sites. In the first Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.40–2.44 Å. In the second Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.28–2.42 Å. In the third Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.32–2.43 Å. In the fourth Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.25–2.35 Å. In the fifth Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra.more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-21918

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; Ba(Co5As3)2; As-Ba-Co

OSTI Identifier:: 1197251

DOI:: https://doi.org/10.17188/1197251

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                    The Materials Project. Materials Data on Ba(Co5As3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197251.

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                    The Materials Project. Materials Data on Ba(Co5As3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197251

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                    The Materials Project. 2020.  
"Materials Data on Ba(Co5As3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197251.  https://www.osti.gov/servlets/purl/1197251. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1197251,

  title        = {Materials Data on Ba(Co5As3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba(Co5As3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eight As3- atoms. There are a spread of Ba–As bond distances ranging from 3.24–3.66 Å. There are seven inequivalent Co+1.60+ sites. In the first Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.40–2.44 Å. In the second Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.28–2.42 Å. In the third Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.32–2.43 Å. In the fourth Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.25–2.35 Å. In the fifth Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.30–2.39 Å. In the sixth Co+1.60+ site, Co+1.60+ is bonded in a 3-coordinate geometry to three As3- atoms. There are one shorter (2.43 Å) and two longer (2.46 Å) Co–As bond lengths. In the seventh Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.31–2.46 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent Ba2+ and six Co+1.60+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to one Ba2+ and eight Co+1.60+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to one Ba2+ and seven Co+1.60+ atoms. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to one Ba2+ and six Co+1.60+ atoms. In the fifth As3- site, As3- is bonded in a 6-coordinate geometry to one Ba2+ and six Co+1.60+ atoms.},

  doi          = {10.17188/1197251},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1197251

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