Materials Data on SiPN3 by Materials Project

doi:10.17188/1207124

Title: Materials Data on SiPN3 by Materials Project

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Abstract

SiPN3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra and corners with five PN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.78 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra and corners with five PN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.79 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent PN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.54–1.72 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent PN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.54–1.72 Å. There are six inequivalent N3- sites. In themore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-36053

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; SiPN3; N-P-Si

OSTI Identifier:: 1207124

DOI:: https://doi.org/10.17188/1207124

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                    The Materials Project. Materials Data on SiPN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207124.

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                    The Materials Project. Materials Data on SiPN3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207124

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                    The Materials Project. 2020.  
"Materials Data on SiPN3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207124.  https://www.osti.gov/servlets/purl/1207124. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1207124,

  title        = {Materials Data on SiPN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SiPN3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra and corners with five PN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.78 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra and corners with five PN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.79 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent PN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.54–1.72 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent PN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.54–1.72 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two Si4+ and one P5+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Si4+ and two P5+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Si4+ and two P5+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to two Si4+ and one P5+ atom. In the sixth N3- site, N3- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom.},

  doi          = {10.17188/1207124},

  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/10.17188/1207124

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