Materials Data on SrMg3GeN4 by Materials Project

doi:10.17188/1721855

Title: Materials Data on SrMg3GeN4 by Materials Project

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Abstract

Sr(Mg3Ge)N4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.70–3.07 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with three equivalent MgN4 tetrahedra, corners with five MgN4 trigonal pyramids, and edges with two equivalent GeN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.03–2.26 Å. In the second Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 trigonal pyramids that share corners with three equivalent GeN4 tetrahedra, corners with five MgN4 trigonal pyramids, and edges with two equivalent MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.07–2.33 Å. In the third Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with two equivalent MgN4 tetrahedra, corners with three equivalent GeN4 tetrahedra, corners with three equivalent MgN4 trigonal pyramids, and edges with two equivalent MgN4 trigonal pyramids. There are three shorter (2.09 Å) and one longer (2.12 Å) Mg–Nmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1218193

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; SrMg3GeN4; Ge-Mg-N-Sr

OSTI Identifier:: 1721855

DOI:: https://doi.org/10.17188/1721855

Citation Formats


                    The Materials Project. Materials Data on SrMg3GeN4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1721855.

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                    The Materials Project. Materials Data on SrMg3GeN4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1721855

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                    The Materials Project. 2019.  
"Materials Data on SrMg3GeN4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1721855.  https://www.osti.gov/servlets/purl/1721855. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1721855,

  title        = {Materials Data on SrMg3GeN4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr(Mg3Ge)N4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.70–3.07 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with three equivalent MgN4 tetrahedra, corners with five MgN4 trigonal pyramids, and edges with two equivalent GeN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.03–2.26 Å. In the second Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 trigonal pyramids that share corners with three equivalent GeN4 tetrahedra, corners with five MgN4 trigonal pyramids, and edges with two equivalent MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.07–2.33 Å. In the third Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with two equivalent MgN4 tetrahedra, corners with three equivalent GeN4 tetrahedra, corners with three equivalent MgN4 trigonal pyramids, and edges with two equivalent MgN4 trigonal pyramids. There are three shorter (2.09 Å) and one longer (2.12 Å) Mg–N bond lengths. Ge4+ is bonded to four N3- atoms to form GeN4 tetrahedra that share corners with two equivalent GeN4 tetrahedra, corners with three equivalent MgN4 tetrahedra, corners with three equivalent MgN4 trigonal pyramids, and edges with two equivalent MgN4 trigonal pyramids. There are a spread of Ge–N bond distances ranging from 1.83–2.02 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Sr2+, three Mg2+, and one Ge4+ atom to form distorted NSr2Mg3Ge octahedra that share corners with four equivalent NSr2Mg4 octahedra, edges with two equivalent NSr2Mg3Ge octahedra, and a faceface with one NSr2Mg4 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two Mg2+, and two equivalent Ge4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Sr2+, three Mg2+, and one Ge4+ atom. In the fourth N3- site, N3- is bonded to two equivalent Sr2+ and four Mg2+ atoms to form distorted NSr2Mg4 octahedra that share corners with four equivalent NSr2Mg3Ge octahedra, edges with two equivalent NSr2Mg4 octahedra, and a faceface with one NSr2Mg3Ge octahedra. The corner-sharing octahedra tilt angles range from 54–65°.},

  doi          = {10.17188/1721855},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1721855

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