Materials Data on CaSiN2 by Materials Project

doi:10.17188/1274847

Title: Materials Data on CaSiN2 by Materials Project

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Abstract

CaSiN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.49 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.41–2.83 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.76 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.78 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Ca2+ and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+ andmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-568965

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; CaSiN2; Ca-N-Si

OSTI Identifier:: 1274847

DOI:: https://doi.org/10.17188/1274847

Citation Formats


                    The Materials Project. Materials Data on CaSiN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274847.

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                    The Materials Project. Materials Data on CaSiN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274847

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                    The Materials Project. 2020.  
"Materials Data on CaSiN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274847.  https://www.osti.gov/servlets/purl/1274847. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1274847,

  title        = {Materials Data on CaSiN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaSiN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.49 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.41–2.83 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.76 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.78 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Ca2+ and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+ and two equivalent Si4+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Si4+ atoms.},

  doi          = {10.17188/1274847},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1274847

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