Materials Data on H6RuCI3N by Materials Project

doi:10.17188/1328983

Title: Materials Data on H6RuCI3N by Materials Project

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Abstract

RuI3CH3NH3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of four methylammonium molecules and one RuI3 sheet oriented in the (0, 0, 1) direction. In the RuI3 sheet, there are four inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to five I1- atoms to form distorted corner-sharing RuI5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–30°. There are a spread of Ru–I bond distances ranging from 2.73–2.79 Å. In the second Ru4+ site, Ru4+ is bonded to five I1- atoms to form distorted corner-sharing RuI5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–30°. There are a spread of Ru–I bond distances ranging from 2.70–2.82 Å. In the third Ru4+ site, Ru4+ is bonded to six I1- atoms to form corner-sharing RuI6 octahedra. There are a spread of Ru–I bond distances ranging from 2.74–2.85 Å. In the fourth Ru4+ site, Ru4+ is bonded to six I1- atoms to form corner-sharing RuI6 octahedra. There are a spread of Ru–I bond distances ranging from 2.72–2.86 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two Ru4+ atoms. In the secondmore »« less

Publication Date:: 2020-06-03

Other Number(s):: mp-1012740

DOE Contract Number:: AC02-05CH11231;

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-H-I-N-Ru; crystal structure; H6RuCI3N

OSTI Identifier:: 1328983

DOI:: https://doi.org/10.17188/1328983

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                    Materials Data on H6RuCI3N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1328983.

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                    Materials Data on H6RuCI3N by Materials Project.  United States.  doi:https://doi.org/10.17188/1328983

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                    2020.  
"Materials Data on H6RuCI3N by Materials Project".  United States.  doi:https://doi.org/10.17188/1328983.  https://www.osti.gov/servlets/purl/1328983. Pub date:Wed Jun 03 20:00:00 EDT 2020

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@article{osti_1328983,

  title        = {Materials Data on H6RuCI3N by Materials Project},

  
  abstractNote = {RuI3CH3NH3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of four methylammonium molecules and one RuI3 sheet oriented in the (0, 0, 1) direction. In the RuI3 sheet, there are four inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to five I1- atoms to form distorted corner-sharing RuI5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–30°. There are a spread of Ru–I bond distances ranging from 2.73–2.79 Å. In the second Ru4+ site, Ru4+ is bonded to five I1- atoms to form distorted corner-sharing RuI5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–30°. There are a spread of Ru–I bond distances ranging from 2.70–2.82 Å. In the third Ru4+ site, Ru4+ is bonded to six I1- atoms to form corner-sharing RuI6 octahedra. There are a spread of Ru–I bond distances ranging from 2.74–2.85 Å. In the fourth Ru4+ site, Ru4+ is bonded to six I1- atoms to form corner-sharing RuI6 octahedra. There are a spread of Ru–I bond distances ranging from 2.72–2.86 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two Ru4+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Ru4+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Ru4+ atom. In the fourth I1- site, I1- is bonded in a linear geometry to two Ru4+ atoms. In the fifth I1- site, I1- is bonded in a bent 150 degrees geometry to two Ru4+ atoms. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two Ru4+ atoms. In the seventh I1- site, I1- is bonded in a bent 150 degrees geometry to two Ru4+ atoms. In the eighth I1- site, I1- is bonded in a bent 150 degrees geometry to two Ru4+ atoms. In the ninth I1- site, I1- is bonded in a bent 150 degrees geometry to two Ru4+ atoms. In the tenth I1- site, I1- is bonded in a bent 150 degrees geometry to two Ru4+ atoms. In the eleventh I1- site, I1- is bonded in a bent 150 degrees geometry to two Ru4+ atoms. In the twelfth I1- site, I1- is bonded in a bent 150 degrees geometry to two Ru4+ atoms.},

  doi          = {10.17188/1328983},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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