Materials Data on GeH6CI3N by Materials Project

doi:10.17188/1317047

Title: Materials Data on GeH6CI3N by Materials Project

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Abstract

CH3NH3GeI3 is Pb(Zr_(1-x)Ti_x)O3 structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of four methylammonium molecules and one GeI3 framework. In the GeI3 framework, there are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six I1- atoms to form distorted corner-sharing GeI6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ge–I bond distances ranging from 2.76–3.44 Å. In the second Ge4+ site, Ge4+ is bonded to six I1- atoms to form distorted corner-sharing GeI6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ge–I bond distances ranging from 2.75–3.43 Å. In the third Ge4+ site, Ge4+ is bonded to six I1- atoms to form distorted corner-sharing GeI6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ge–I bond distances ranging from 2.76–3.44 Å. In the fourth Ge4+ site, Ge4+ is bonded to six I1- atoms to form distorted corner-sharing GeI6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ge–I bond distances ranging from 2.75–3.44 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-995236

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; GeH6CI3N; C-Ge-H-I-N

OSTI Identifier:: 1317047

DOI:: https://doi.org/10.17188/1317047

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                    The Materials Project. Materials Data on GeH6CI3N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317047.

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                    The Materials Project. Materials Data on GeH6CI3N by Materials Project.  United States.  doi:https://doi.org/10.17188/1317047

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                    The Materials Project. 2020.  
"Materials Data on GeH6CI3N by Materials Project".  United States.  doi:https://doi.org/10.17188/1317047.  https://www.osti.gov/servlets/purl/1317047. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1317047,

  title        = {Materials Data on GeH6CI3N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CH3NH3GeI3 is Pb(Zr_(1-x)Ti_x)O3 structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of four methylammonium molecules and one GeI3 framework. In the GeI3 framework, there are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six I1- atoms to form distorted corner-sharing GeI6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ge–I bond distances ranging from 2.76–3.44 Å. In the second Ge4+ site, Ge4+ is bonded to six I1- atoms to form distorted corner-sharing GeI6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ge–I bond distances ranging from 2.75–3.43 Å. In the third Ge4+ site, Ge4+ is bonded to six I1- atoms to form distorted corner-sharing GeI6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ge–I bond distances ranging from 2.76–3.44 Å. In the fourth Ge4+ site, Ge4+ is bonded to six I1- atoms to form distorted corner-sharing GeI6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ge–I bond distances ranging from 2.75–3.44 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to two Ge4+ atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to two Ge4+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Ge4+ atoms. In the fourth I1- site, I1- is bonded in a linear geometry to two Ge4+ atoms. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to two Ge4+ atoms. In the sixth I1- site, I1- is bonded in a linear geometry to two Ge4+ atoms. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to two Ge4+ atoms. In the eighth I1- site, I1- is bonded in a linear geometry to two Ge4+ atoms. In the ninth I1- site, I1- is bonded in a distorted linear geometry to two Ge4+ atoms. In the tenth I1- site, I1- is bonded in a distorted linear geometry to two Ge4+ atoms. In the eleventh I1- site, I1- is bonded in a linear geometry to two Ge4+ atoms. In the twelfth I1- site, I1- is bonded in a linear geometry to two Ge4+ atoms.},

  doi          = {10.17188/1317047},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1317047

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