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Title: Materials Data on SnH6CI3N by Materials Project

Abstract

CH3NH3SnI3 is High-temperature superconductor-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of four methylammonium molecules and one SnI3 framework. In the SnI3 framework, there are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sn–I bond distances ranging from 3.06–3.32 Å. In the second Sn4+ site, Sn4+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sn–I bond distances ranging from 3.05–3.23 Å. In the third Sn4+ site, Sn4+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sn–I bond distances ranging from 3.06–3.32 Å. In the fourth Sn4+ site, Sn4+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sn–I bond distances ranging from 3.06–3.26 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded inmore » a linear geometry to two Sn4+ atoms. In the second I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the third I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the fourth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the fifth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the sixth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the seventh I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the eighth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the ninth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the tenth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the eleventh I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the twelfth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-995238
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; SnH6CI3N; C-H-I-N-Sn
OSTI Identifier:
1317049
DOI:
https://doi.org/10.17188/1317049

Citation Formats

The Materials Project. Materials Data on SnH6CI3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317049.
The Materials Project. Materials Data on SnH6CI3N by Materials Project. United States. doi:https://doi.org/10.17188/1317049
The Materials Project. 2020. "Materials Data on SnH6CI3N by Materials Project". United States. doi:https://doi.org/10.17188/1317049. https://www.osti.gov/servlets/purl/1317049. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1317049,
title = {Materials Data on SnH6CI3N by Materials Project},
author = {The Materials Project},
abstractNote = {CH3NH3SnI3 is High-temperature superconductor-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of four methylammonium molecules and one SnI3 framework. In the SnI3 framework, there are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sn–I bond distances ranging from 3.06–3.32 Å. In the second Sn4+ site, Sn4+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sn–I bond distances ranging from 3.05–3.23 Å. In the third Sn4+ site, Sn4+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sn–I bond distances ranging from 3.06–3.32 Å. In the fourth Sn4+ site, Sn4+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sn–I bond distances ranging from 3.06–3.26 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the second I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the third I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the fourth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the fifth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the sixth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the seventh I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the eighth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the ninth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the tenth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the eleventh I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the twelfth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms.},
doi = {10.17188/1317049},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}