Materials Data on Ca2WN2 by Materials Project

doi:10.17188/1318976

Title: Materials Data on Ca2WN2 by Materials Project

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Abstract

Ca2WN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to one Ca2+, one W2+, and one N3- atom. The Ca–Ca bond length is 2.39 Å. The Ca–W bond length is 2.42 Å. The Ca–N bond length is 2.55 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to two Ca2+, one W2+, and four N3- atoms. The Ca–Ca bond length is 2.79 Å. The Ca–W bond length is 2.41 Å. There are a spread of Ca–N bond distances ranging from 2.57–3.10 Å. In the third Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Ca–N bond distances ranging from 2.58–2.65 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to one Ca2+ and three N3- atoms. There are one shorter (2.59 Å) and two longer (2.64 Å) Ca–N bond lengths. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a 1-coordinate geometry to one Ca2+, one W2+, and three N3- atoms. The W–W bond length ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mvc-13792

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; Ca2WN2; Ca-N-W

OSTI Identifier:: 1318976

DOI:: https://doi.org/10.17188/1318976

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                    The Materials Project. Materials Data on Ca2WN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1318976.

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                    The Materials Project. Materials Data on Ca2WN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1318976

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                    The Materials Project. 2020.  
"Materials Data on Ca2WN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1318976.  https://www.osti.gov/servlets/purl/1318976. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1318976,

  title        = {Materials Data on Ca2WN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2WN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to one Ca2+, one W2+, and one N3- atom. The Ca–Ca bond length is 2.39 Å. The Ca–W bond length is 2.42 Å. The Ca–N bond length is 2.55 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to two Ca2+, one W2+, and four N3- atoms. The Ca–Ca bond length is 2.79 Å. The Ca–W bond length is 2.41 Å. There are a spread of Ca–N bond distances ranging from 2.57–3.10 Å. In the third Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Ca–N bond distances ranging from 2.58–2.65 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to one Ca2+ and three N3- atoms. There are one shorter (2.59 Å) and two longer (2.64 Å) Ca–N bond lengths. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a 1-coordinate geometry to one Ca2+, one W2+, and three N3- atoms. The W–W bond length is 1.93 Å. There are a spread of W–N bond distances ranging from 1.66–2.66 Å. In the second W2+ site, W2+ is bonded in a 1-coordinate geometry to one Ca2+, one W2+, and three N3- atoms. There are a spread of W–N bond distances ranging from 1.65–2.65 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three Ca2+ and one W2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three Ca2+ and one W2+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two W2+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+ and two W2+ atoms.},

  doi          = {10.17188/1318976},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1318976

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