Materials Data on SiH6CI3N by Materials Project

doi:10.17188/1317048

Title: Materials Data on SiH6CI3N by Materials Project

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Abstract

CH3NH3SiI3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of four methylammonium molecules; two triiodosilane molecules; and one SiI3 ribbon oriented in the (-1, 1, 0) direction. In the SiI3 ribbon, there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted see-saw-like geometry to four I1- atoms. There are a spread of Si–I bond distances ranging from 2.62–3.18 Å. In the second Si4+ site, Si4+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Si–I bond distances ranging from 2.62–3.24 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Si4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Si4+ atom. In the third I1- site, I1- is bonded in a distorted linear geometry to two Si4+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth I1- site, I1- is bonded in a distorted linear geometry to two Si4+ atoms. In the sixth I1- site, I1- is bonded in a single-bond geometry tomore » one Si4+ atom.« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-995237

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; SiH6CI3N; C-H-I-N-Si

OSTI Identifier:: 1317048

DOI:: https://doi.org/10.17188/1317048

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                    The Materials Project. Materials Data on SiH6CI3N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317048.

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                    The Materials Project. Materials Data on SiH6CI3N by Materials Project.  United States.  doi:https://doi.org/10.17188/1317048

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                    The Materials Project. 2020.  
"Materials Data on SiH6CI3N by Materials Project".  United States.  doi:https://doi.org/10.17188/1317048.  https://www.osti.gov/servlets/purl/1317048. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1317048,

  title        = {Materials Data on SiH6CI3N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CH3NH3SiI3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of four methylammonium molecules; two triiodosilane molecules; and one SiI3 ribbon oriented in the (-1, 1, 0) direction. In the SiI3 ribbon, there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted see-saw-like geometry to four I1- atoms. There are a spread of Si–I bond distances ranging from 2.62–3.18 Å. In the second Si4+ site, Si4+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Si–I bond distances ranging from 2.62–3.24 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Si4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Si4+ atom. In the third I1- site, I1- is bonded in a distorted linear geometry to two Si4+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth I1- site, I1- is bonded in a distorted linear geometry to two Si4+ atoms. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Si4+ atom.},

  doi          = {10.17188/1317048},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1317048

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