Materials Data on Sr2C2N3 by Materials Project

doi:10.17188/1287289

Title: Materials Data on Sr2C2N3 by Materials Project

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Abstract

Sr4(CN2)3C crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four methane molecules and one Sr4(CN2)3 framework. In the Sr4(CN2)3 framework, there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. All Sr–N bond lengths are 2.59 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. All Sr–N bond lengths are 2.63 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Sr–N bond lengths are 2.63 Å. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. In the second C+2.50+ site, C+2.50+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three Sr2+ and one C+2.50+ atom to form a mixture of distorted corner and edge-sharing NSr3C tetrahedra. In the second N3- site, N3- is bonded to three Sr2+ andmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-720995

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; Sr2C2N3; C-N-Sr

OSTI Identifier:: 1287289

DOI:: https://doi.org/10.17188/1287289

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                    The Materials Project. Materials Data on Sr2C2N3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287289.

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                    The Materials Project. Materials Data on Sr2C2N3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287289

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                    The Materials Project. 2020.  
"Materials Data on Sr2C2N3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287289.  https://www.osti.gov/servlets/purl/1287289. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1287289,

  title        = {Materials Data on Sr2C2N3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr4(CN2)3C crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four methane molecules and one Sr4(CN2)3 framework. In the Sr4(CN2)3 framework, there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. All Sr–N bond lengths are 2.59 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. All Sr–N bond lengths are 2.63 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Sr–N bond lengths are 2.63 Å. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. In the second C+2.50+ site, C+2.50+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three Sr2+ and one C+2.50+ atom to form a mixture of distorted corner and edge-sharing NSr3C tetrahedra. In the second N3- site, N3- is bonded to three Sr2+ and one C+2.50+ atom to form a mixture of distorted corner and edge-sharing NSr3C tetrahedra.},

  doi          = {10.17188/1287289},

  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/10.17188/1287289

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