Materials Data on SrCa2WN4 by Materials Project

doi:10.17188/1273933

Title: Materials Data on SrCa2WN4 by Materials Project

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Abstract

SrCa2WN4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.58–3.04 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.90 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.96 Å. W6+ is bonded in a tetrahedral geometry to four N3- atoms. There is one shorter (1.88 Å) and three longer (1.89 Å) W–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Sr2+, three Ca2+, and one W6+ atom to form a mixture of distorted edge and corner-sharing NSrCa3W square pyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to one Sr2+, three Ca2+, and one W6+ atom. In the third N3- site, N3- is bonded to one Sr2+, three Ca2+, and one W6+ atom to form a mixture ofmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-567568

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; SrCa2WN4; Ca-N-Sr-W

OSTI Identifier:: 1273933

DOI:: https://doi.org/10.17188/1273933

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                    The Materials Project. Materials Data on SrCa2WN4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1273933.

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                    The Materials Project. Materials Data on SrCa2WN4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1273933

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                    The Materials Project. 2020.  
"Materials Data on SrCa2WN4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1273933.  https://www.osti.gov/servlets/purl/1273933. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1273933,

  title        = {Materials Data on SrCa2WN4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrCa2WN4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.58–3.04 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.90 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.96 Å. W6+ is bonded in a tetrahedral geometry to four N3- atoms. There is one shorter (1.88 Å) and three longer (1.89 Å) W–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Sr2+, three Ca2+, and one W6+ atom to form a mixture of distorted edge and corner-sharing NSrCa3W square pyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to one Sr2+, three Ca2+, and one W6+ atom. In the third N3- site, N3- is bonded to one Sr2+, three Ca2+, and one W6+ atom to form a mixture of distorted edge and corner-sharing NSrCa3W trigonal bipyramids. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three Ca2+, and one W6+ atom.},

  doi          = {10.17188/1273933},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1273933

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