Materials Data on Ca2As3 by Materials Project

doi:10.17188/1205342

Title: Materials Data on Ca2As3 by Materials Project

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Abstract

Ca2As3 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight As+1.33- atoms. There are a spread of Ca–As bond distances ranging from 3.05–3.34 Å. In the second Ca2+ site, Ca2+ is bonded to eight As+1.33- atoms to form a mixture of distorted face, edge, and corner-sharing CaAs8 hexagonal bipyramids. There are a spread of Ca–As bond distances ranging from 3.00–3.37 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to nine As+1.33- atoms. There are a spread of Ca–As bond distances ranging from 3.03–3.55 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight As+1.33- atoms. There are a spread of Ca–As bond distances ranging from 3.07–3.23 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to ten As+1.33- atoms. There are a spread of Ca–As bond distances ranging from 2.95–3.47 Å. There are six inequivalent As+1.33- sites. In the first As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to six Ca2+ and one As+1.33- atom. The As–As bondmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-31010

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; Ca2As3; As-Ca

OSTI Identifier:: 1205342

DOI:: https://doi.org/10.17188/1205342

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                    The Materials Project. Materials Data on Ca2As3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205342.

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                    The Materials Project. Materials Data on Ca2As3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205342

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                    The Materials Project. 2020.  
"Materials Data on Ca2As3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205342.  https://www.osti.gov/servlets/purl/1205342. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1205342,

  title        = {Materials Data on Ca2As3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2As3 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight As+1.33- atoms. There are a spread of Ca–As bond distances ranging from 3.05–3.34 Å. In the second Ca2+ site, Ca2+ is bonded to eight As+1.33- atoms to form a mixture of distorted face, edge, and corner-sharing CaAs8 hexagonal bipyramids. There are a spread of Ca–As bond distances ranging from 3.00–3.37 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to nine As+1.33- atoms. There are a spread of Ca–As bond distances ranging from 3.03–3.55 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight As+1.33- atoms. There are a spread of Ca–As bond distances ranging from 3.07–3.23 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to ten As+1.33- atoms. There are a spread of Ca–As bond distances ranging from 2.95–3.47 Å. There are six inequivalent As+1.33- sites. In the first As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to six Ca2+ and one As+1.33- atom. The As–As bond length is 2.54 Å. In the second As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to five Ca2+ and two As+1.33- atoms. There are one shorter (2.54 Å) and one longer (2.64 Å) As–As bond lengths. In the third As+1.33- site, As+1.33- is bonded in a 8-coordinate geometry to six Ca2+ and two As+1.33- atoms. There are one shorter (2.53 Å) and one longer (2.56 Å) As–As bond lengths. In the fourth As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to six Ca2+ and one As+1.33- atom. In the fifth As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to five Ca2+ and two As+1.33- atoms. The As–As bond length is 2.51 Å. In the sixth As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to six Ca2+ and two As+1.33- atoms.},

  doi          = {10.17188/1205342},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1205342

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