Materials Data on Ti2Nb2Sb3O14 by Materials Project

doi:10.17188/1742093

Title: Materials Data on Ti2Nb2Sb3O14 by Materials Project

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Abstract

Ti2Nb2Sb3O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ 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 43–51°. There are a spread of Ti–O bond distances ranging from 1.80–2.34 Å. Nb+4.50+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Nb–O bond distances ranging from 1.86–2.15 Å. There are two inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.27 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.04 Å) and two longer (2.25 Å) Sb–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Sb+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ti4+ atoms. In the thirdmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1208396

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; Ti2Nb2Sb3O14; Nb-O-Sb-Ti

OSTI Identifier:: 1742093

DOI:: https://doi.org/10.17188/1742093

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                    The Materials Project. Materials Data on Ti2Nb2Sb3O14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1742093.

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                    The Materials Project. Materials Data on Ti2Nb2Sb3O14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1742093

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                    The Materials Project. 2020.  
"Materials Data on Ti2Nb2Sb3O14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1742093.  https://www.osti.gov/servlets/purl/1742093. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1742093,

  title        = {Materials Data on Ti2Nb2Sb3O14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti2Nb2Sb3O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ 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 43–51°. There are a spread of Ti–O bond distances ranging from 1.80–2.34 Å. Nb+4.50+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Nb–O bond distances ranging from 1.86–2.15 Å. There are two inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.27 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.04 Å) and two longer (2.25 Å) Sb–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Sb+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb+4.50+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb+4.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb+4.50+ and two equivalent Sb+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb+4.50+ and two equivalent Sb+3.67+ atoms.},

  doi          = {10.17188/1742093},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1742093

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