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Title: Materials Data on GeH6CI3N by Materials Project

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 » 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.« less

Publication Date:
Other Number(s):
mp-995236
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; GeH6CI3N; C-Ge-H-I-N
OSTI Identifier:
1317047
DOI:
https://doi.org/10.17188/1317047

Citation Formats

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