Materials Data on MgTiO2 by Materials Project

doi:10.17188/1320529

Title: Materials Data on MgTiO2 by Materials Project

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Abstract

MgTiO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.11 Å. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.10 Å) Ti–O bond lengths. In the second Ti2+ site, Ti2+ is bonded to five O2- atoms to form distorted edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.82–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti2+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to two equivalent Mg2+ and two equivalent Ti2+ atoms. In the third O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mvc-3346

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; MgTiO2; Mg-O-Ti

OSTI Identifier:: 1320529

DOI:: https://doi.org/10.17188/1320529

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                    The Materials Project. Materials Data on MgTiO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320529.

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                    The Materials Project. Materials Data on MgTiO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320529

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                    The Materials Project. 2020.  
"Materials Data on MgTiO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320529.  https://www.osti.gov/servlets/purl/1320529. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1320529,

  title        = {Materials Data on MgTiO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgTiO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.11 Å. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.10 Å) Ti–O bond lengths. In the second Ti2+ site, Ti2+ is bonded to five O2- atoms to form distorted edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.82–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti2+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to two equivalent Mg2+ and two equivalent Ti2+ atoms. In the third O2- site, O2- is bonded to three Mg2+ and two equivalent Ti2+ atoms to form a mixture of distorted edge and corner-sharing OMg3Ti2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Mg2+ and two equivalent Ti2+ atoms to form a mixture of edge and corner-sharing OMg3Ti2 trigonal bipyramids.},

  doi          = {10.17188/1320529},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1320529

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