Materials Data on Sr3MoN4 by Materials Project

doi:10.17188/1205604

Title: Materials Data on Sr3MoN4 by Materials Project

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Abstract

Sr3MoN4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.53–3.06 Å. In the second Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 pentagonal pyramids that share corners with two equivalent SrN6 pentagonal pyramids, corners with two equivalent MoN4 tetrahedra, an edgeedge with one SrN6 pentagonal pyramid, and edges with two equivalent MoN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.58–2.97 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.60–3.14 Å. Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two equivalent SrN6 pentagonal pyramids and edges with two equivalent SrN6 pentagonal pyramids. There is one shorter (1.87 Å) and three longer (1.89 Å) Mo–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Sr2+ and one Mo6+ atom.more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-31356

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; Sr3MoN4; Mo-N-Sr

OSTI Identifier:: 1205604

DOI:: https://doi.org/10.17188/1205604

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                    The Materials Project. Materials Data on Sr3MoN4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205604.

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                    The Materials Project. Materials Data on Sr3MoN4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205604

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                    The Materials Project. 2020.  
"Materials Data on Sr3MoN4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205604.  https://www.osti.gov/servlets/purl/1205604. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1205604,

  title        = {Materials Data on Sr3MoN4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr3MoN4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.53–3.06 Å. In the second Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 pentagonal pyramids that share corners with two equivalent SrN6 pentagonal pyramids, corners with two equivalent MoN4 tetrahedra, an edgeedge with one SrN6 pentagonal pyramid, and edges with two equivalent MoN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.58–2.97 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.60–3.14 Å. Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two equivalent SrN6 pentagonal pyramids and edges with two equivalent SrN6 pentagonal pyramids. There is one shorter (1.87 Å) and three longer (1.89 Å) Mo–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Sr2+ and one Mo6+ atom. In the second N3- site, N3- is bonded to four Sr2+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing NSr4Mo square pyramids. In the third N3- site, N3- is bonded to four Sr2+ and one Mo6+ atom to form a mixture of edge and corner-sharing NSr4Mo trigonal bipyramids. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Sr2+ and one Mo6+ atom.},

  doi          = {10.17188/1205604},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1205604

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