Materials Data on Ca2WN2 by Materials Project

doi:10.17188/1751482

Title: Materials Data on Ca2WN2 by Materials Project

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Abstract

Ca2WN2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.47–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.43–2.71 Å. W2+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.84 Å) and one longer (1.89 Å) W–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one W2+ atom to form a mixture of corner and edge-sharing NCa5W octahedra. The corner-sharing octahedral tilt angles are 7°. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one W2+ atom.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1118832

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:: 1751482

DOI:: https://doi.org/10.17188/1751482

Citation Formats


                    The Materials Project. Materials Data on Ca2WN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751482.

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                    The Materials Project. Materials Data on Ca2WN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751482

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                    The Materials Project. 2020.  
"Materials Data on Ca2WN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751482.  https://www.osti.gov/servlets/purl/1751482. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1751482,

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

  author       = {The Materials Project},

  abstractNote = {Ca2WN2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.47–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.43–2.71 Å. W2+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.84 Å) and one longer (1.89 Å) W–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one W2+ atom to form a mixture of corner and edge-sharing NCa5W octahedra. The corner-sharing octahedral tilt angles are 7°. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one W2+ atom.},

  doi          = {10.17188/1751482},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1751482

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