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DOE OSTI · 1317047

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- 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.

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36 MATERIALS SCIENCEC-Ge-H-I-Ncrystal structureGeH6CI3N

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2020-05-02. Materials Data on GeH6CI3N by Materials Project. https://doi.org/10.17188/1317047

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36 MATERIALS SCIENCE↗