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DOE OSTI · 1328983

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 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.

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36 MATERIALS SCIENCEC-H-I-N-Rucrystal structureH6RuCI3N

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2020-06-04. Materials Data on H6RuCI3N by Materials Project. https://doi.org/10.17188/1328983

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36 MATERIALS SCIENCE↗