Materials Data on RbTiI3 by Materials Project

doi:10.17188/1201988

Title: Materials Data on RbTiI3 by Materials Project

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Abstract

RbTiI3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.98–4.14 Å. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six equivalent I1- atoms to form face-sharing TiI6 octahedra. All Ti–I bond lengths are 2.89 Å. In the second Ti2+ site, Ti2+ is bonded to six equivalent I1- atoms to form face-sharing TiI6 octahedra. There are three shorter (2.89 Å) and three longer (2.90 Å) Ti–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Ti2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Ti2+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-27812

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; RbTiI3; I-Rb-Ti

OSTI Identifier:: 1201988

DOI:: https://doi.org/10.17188/1201988

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                    The Materials Project. Materials Data on RbTiI3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201988.

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                    The Materials Project. Materials Data on RbTiI3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201988

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                    The Materials Project. 2020.  
"Materials Data on RbTiI3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201988.  https://www.osti.gov/servlets/purl/1201988. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1201988,

  title        = {Materials Data on RbTiI3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbTiI3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.98–4.14 Å. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six equivalent I1- atoms to form face-sharing TiI6 octahedra. All Ti–I bond lengths are 2.89 Å. In the second Ti2+ site, Ti2+ is bonded to six equivalent I1- atoms to form face-sharing TiI6 octahedra. There are three shorter (2.89 Å) and three longer (2.90 Å) Ti–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Ti2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Ti2+ atoms.},

  doi          = {10.17188/1201988},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1201988

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