Materials Data on SrMg3O4 by Materials Project

doi:10.17188/1652602

Title: Materials Data on SrMg3O4 by Materials Project

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Abstract

SrMg3O4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent SrO6 octahedra, edges with four equivalent SrO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.33 Å) and two longer (2.47 Å) Sr–O bond lengths. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent SrO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.04–2.45 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.33 Å) Mg–O bond lengths. There are three inequivalent O2- sites.more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1218196

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; SrMg3O4; Mg-O-Sr

OSTI Identifier:: 1652602

DOI:: https://doi.org/10.17188/1652602

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                    The Materials Project. Materials Data on SrMg3O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652602.

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                    The Materials Project. Materials Data on SrMg3O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652602

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                    The Materials Project. 2020.  
"Materials Data on SrMg3O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652602.  https://www.osti.gov/servlets/purl/1652602. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1652602,

  title        = {Materials Data on SrMg3O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrMg3O4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent SrO6 octahedra, edges with four equivalent SrO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.33 Å) and two longer (2.47 Å) Sr–O bond lengths. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent SrO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.04–2.45 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.33 Å) Mg–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form a mixture of corner and edge-sharing OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mg2+ atoms to form OSr4Mg2 octahedra that share corners with six OSr4Mg2 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OSr4Mg2 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1652602},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1652602

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