Materials Data on MgTi11O20 by Materials Project

doi:10.17188/1296547

Title: Materials Data on MgTi11O20 by Materials Project

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Abstract

MgTi11O20 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four TiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–42°. There are a spread of Mg–O bond distances ranging from 2.02–2.18 Å. There are seven inequivalent Ti+3.45+ sites. In the first Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are a spread of Ti–O bond distances ranging from 1.93–2.16 Å. In the second Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of Ti–O bond distances ranging from 1.94–2.16 Å. In the third Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. The corner-sharingmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-766100

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; MgTi11O20; Mg-O-Ti

OSTI Identifier:: 1296547

DOI:: https://doi.org/10.17188/1296547

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                    The Materials Project. Materials Data on MgTi11O20 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1296547.

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                    The Materials Project. Materials Data on MgTi11O20 by Materials Project.  United States.  doi:https://doi.org/10.17188/1296547

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                    The Materials Project. 2020.  
"Materials Data on MgTi11O20 by Materials Project".  United States.  doi:https://doi.org/10.17188/1296547.  https://www.osti.gov/servlets/purl/1296547. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1296547,

  title        = {Materials Data on MgTi11O20 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgTi11O20 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four TiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–42°. There are a spread of Mg–O bond distances ranging from 2.02–2.18 Å. There are seven inequivalent Ti+3.45+ sites. In the first Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are a spread of Ti–O bond distances ranging from 1.93–2.16 Å. In the second Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of Ti–O bond distances ranging from 1.94–2.16 Å. In the third Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.21 Å. In the fourth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.20 Å. In the fifth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of Ti–O bond distances ranging from 1.94–2.16 Å. In the sixth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Ti–O bond distances ranging from 1.84–2.21 Å. In the seventh Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–42°. There are a spread of Ti–O bond distances ranging from 1.95–2.15 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.45+ atoms. In the second O2- site, O2- is bonded to four Ti+3.45+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.45+ atoms. In the fourth O2- site, O2- is bonded to four Ti+3.45+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti+3.45+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Mg2+ and three Ti+3.45+ atoms to form a mixture of distorted corner and edge-sharing OMgTi3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.45+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Ti+3.45+ atoms. In the ninth O2- site, O2- is bonded to four Ti+3.45+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Ti+3.45+ atoms to form distorted OTi4 trigonal pyramids that share corners with four OMgTi3 trigonal pyramids and edges with four OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Mg2+ and three Ti+3.45+ atoms to form a mixture of distorted corner and edge-sharing OMgTi3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Mg2+ and three Ti+3.45+ atoms to form a mixture of distorted corner and edge-sharing OMgTi3 trigonal pyramids.},

  doi          = {10.17188/1296547},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1296547

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