Materials Data on Sr4GaN3O by Materials Project

doi:10.17188/1268951

Title: Materials Data on Sr4GaN3O by Materials Project

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Abstract

Sr4GaN3O crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sr–N bond distances ranging from 2.57–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to three N3- and two equivalent O2- atoms. There are a spread of Sr–N bond distances ranging from 2.50–2.97 Å. There are one shorter (2.52 Å) and one longer (2.71 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to three N3- and three equivalent O2- atoms. There are a spread of Sr–N bond distances ranging from 2.57–2.82 Å. There are a spread of Sr–O bond distances ranging from 2.62–3.26 Å. In the fourth Sr2+ site, Sr2+ is bonded to five N3- and one O2- atom to form distorted SrN5O octahedra that share corners with four equivalent SrN5O octahedra and edges with four equivalent SrN6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Sr–N bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-555721

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; Sr4GaN3O; Ga-N-O-Sr

OSTI Identifier:: 1268951

DOI:: https://doi.org/10.17188/1268951

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                    The Materials Project. Materials Data on Sr4GaN3O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268951.

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                    The Materials Project. Materials Data on Sr4GaN3O by Materials Project.  United States.  doi:https://doi.org/10.17188/1268951

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                    The Materials Project. 2020.  
"Materials Data on Sr4GaN3O by Materials Project".  United States.  doi:https://doi.org/10.17188/1268951.  https://www.osti.gov/servlets/purl/1268951. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1268951,

  title        = {Materials Data on Sr4GaN3O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr4GaN3O crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sr–N bond distances ranging from 2.57–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to three N3- and two equivalent O2- atoms. There are a spread of Sr–N bond distances ranging from 2.50–2.97 Å. There are one shorter (2.52 Å) and one longer (2.71 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to three N3- and three equivalent O2- atoms. There are a spread of Sr–N bond distances ranging from 2.57–2.82 Å. There are a spread of Sr–O bond distances ranging from 2.62–3.26 Å. In the fourth Sr2+ site, Sr2+ is bonded to five N3- and one O2- atom to form distorted SrN5O octahedra that share corners with four equivalent SrN5O octahedra and edges with four equivalent SrN6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Sr–N bond distances ranging from 2.48–2.97 Å. The Sr–O bond length is 2.93 Å. Ga3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Ga–N bond distances ranging from 1.90–1.93 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ga3+ atom. In the second N3- site, N3- is bonded to five Sr2+ and one Ga3+ atom to form a mixture of edge and corner-sharing NSr5Ga octahedra. The corner-sharing octahedra tilt angles range from 5–6°. In the third N3- site, N3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ga3+ atom. O2- is bonded in a 6-coordinate geometry to six Sr2+ atoms.},

  doi          = {10.17188/1268951},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1268951

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