Materials Data on Mg4Sb2O9 by Materials Project

doi:10.17188/1283001

Title: Materials Data on Mg4Sb2O9 by Materials Project

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Abstract

Mg4Sb2O9 is Ilmenite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.42 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six MgO6 octahedra, edges with three SbO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Mg–O bond distances ranging from 2.03–2.25 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with seven SbO6 octahedra, edges with three MgO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with five SbO6 octahedra, edges withmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-676305

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; Mg4Sb2O9; Mg-O-Sb

OSTI Identifier:: 1283001

DOI:: https://doi.org/10.17188/1283001

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                    The Materials Project. Materials Data on Mg4Sb2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283001.

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                    The Materials Project. Materials Data on Mg4Sb2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283001

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                    The Materials Project. 2020.  
"Materials Data on Mg4Sb2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283001.  https://www.osti.gov/servlets/purl/1283001. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1283001,

  title        = {Materials Data on Mg4Sb2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg4Sb2O9 is Ilmenite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.42 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six MgO6 octahedra, edges with three SbO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Mg–O bond distances ranging from 2.03–2.25 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with seven SbO6 octahedra, edges with three MgO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with five SbO6 octahedra, edges with two equivalent MgO6 octahedra, and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of Mg–O bond distances ranging from 2.04–2.22 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four MgO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Sb–O bond distances ranging from 1.93–2.14 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with eight MgO6 octahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent MgO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Sb–O bond distances ranging from 1.97–2.15 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Mg2+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three Mg2+ and one Sb5+ atom. In the third O2- site, O2- is bonded to three Mg2+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OMg3Sb trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Sb5+ atoms to form distorted OMg2Sb2 trigonal pyramids that share corners with eight OMg3Sb trigonal pyramids and edges with three OMg2Sb2 trigonal pyramids. In the fifth O2- site, O2- is bonded to three Mg2+ and one Sb5+ atom to form distorted OMg3Sb trigonal pyramids that share corners with seven OMg3Sb trigonal pyramids and an edgeedge with one OMg2Sb2 trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Mg2+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded to two Mg2+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing OMg2Sb2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Mg2+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing OMg2Sb2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Mg2+ and one Sb5+ atom.},

  doi          = {10.17188/1283001},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1283001

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