Materials Data on Rb2Ti4O9 by Materials Project

doi:10.17188/1696035

Title: Materials Data on Rb2Ti4O9 by Materials Project

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Abstract

Rb2Ti4O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.23 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.16 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.29 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ti–O bond distances ranging from 1.80–2.20 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.77–2.26 Å. In the fourth Ti4+ site, Ti4+ is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1209370

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; Rb2Ti4O9; O-Rb-Ti

OSTI Identifier:: 1696035

DOI:: https://doi.org/10.17188/1696035

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                    The Materials Project. Materials Data on Rb2Ti4O9 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1696035.

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                    The Materials Project. Materials Data on Rb2Ti4O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1696035

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                    The Materials Project. 2019.  
"Materials Data on Rb2Ti4O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1696035.  https://www.osti.gov/servlets/purl/1696035. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1696035,

  title        = {Materials Data on Rb2Ti4O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb2Ti4O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.23 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.16 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.29 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ti–O bond distances ranging from 1.80–2.20 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.77–2.26 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.37 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to six Rb1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Rb1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.},

  doi          = {10.17188/1696035},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1696035

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