Materials Data on Ca2Si5N8 by Materials Project

doi:10.17188/1202992

Title: Materials Data on Ca2Si5N8 by Materials Project

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Abstract

Ca2Si5N8 is Chalcostibite-like structured and crystallizes in the monoclinic Cc 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 five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–2.88 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to seven N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–3.10 Å. There are five 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 1.69–1.77 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 1.71–1.81 Å. In the third 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 1.68–1.77 Å. In the fourth 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 1.71–1.79 Å.more »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-28922

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; Ca2Si5N8; Ca-N-Si

OSTI Identifier:: 1202992

DOI:: https://doi.org/10.17188/1202992

Citation Formats


                    The Materials Project. Materials Data on Ca2Si5N8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202992.

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                    The Materials Project. Materials Data on Ca2Si5N8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202992

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                    The Materials Project. 2020.  
"Materials Data on Ca2Si5N8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202992.  https://www.osti.gov/servlets/purl/1202992. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1202992,

  title        = {Materials Data on Ca2Si5N8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2Si5N8 is Chalcostibite-like structured and crystallizes in the monoclinic Cc 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 five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–2.88 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to seven N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–3.10 Å. There are five 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 1.69–1.77 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 1.71–1.81 Å. In the third 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 1.68–1.77 Å. In the fourth 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 1.71–1.79 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to one Ca2+ and three Si4+ atoms to form distorted corner-sharing NCaSi3 trigonal pyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ca2+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fifth N3- site, N3- is bonded to two Ca2+ and two Si4+ atoms to form distorted corner-sharing NCa2Si2 trigonal pyramids. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to one Ca2+ and three Si4+ atoms. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Si4+ atoms.},

  doi          = {10.17188/1202992},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202992

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