Materials Data on PrSi3N5 by Materials Project

doi:10.17188/1733064

Title: Materials Data on PrSi3N5 by Materials Project

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Abstract

PrSi3N5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to nine N3- atoms. There are a spread of Pr–N bond distances ranging from 2.43–3.16 Å. There are three 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 1.70–1.78 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 1.68–1.78 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 1.70–1.81 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+ and three Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to two equivalent Pr3+ and three Si4+ atoms. In the fourth N3-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1209344

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; PrSi3N5; N-Pr-Si

OSTI Identifier:: 1733064

DOI:: https://doi.org/10.17188/1733064

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                    The Materials Project. Materials Data on PrSi3N5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1733064.

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                    The Materials Project. Materials Data on PrSi3N5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1733064

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                    The Materials Project. 2020.  
"Materials Data on PrSi3N5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1733064.  https://www.osti.gov/servlets/purl/1733064. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1733064,

  title        = {Materials Data on PrSi3N5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PrSi3N5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to nine N3- atoms. There are a spread of Pr–N bond distances ranging from 2.43–3.16 Å. There are three 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 1.70–1.78 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 1.68–1.78 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 1.70–1.81 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+ and three Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to two equivalent Pr3+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two Si4+ atoms.},

  doi          = {10.17188/1733064},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1733064

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