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Title: Materials Data on MnH19C6I3N2 by Materials Project

Abstract

MnC3NH9I3C3H7NH3 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trimethylazanium molecules and four MnC3NH9I3 clusters. In each MnC3NH9I3 cluster, Mn2+ is bonded to one N3- and three I1- atoms to form MnI3N tetrahedra that share corners with three CH3N tetrahedra. The Mn–N bond length is 2.24 Å. There are a spread of Mn–I bond distances ranging from 2.66–2.70 Å. There are three inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnI3N tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnI3N tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.48 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share amore » cornercorner with one MnI3N tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one Mn2+ and three C2- atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Mn2+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Mn2+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Mn2+ atom.« less

Publication Date:
Other Number(s):
mp-738687
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; MnH19C6I3N2; C-H-I-Mn-N
OSTI Identifier:
1287905
DOI:
10.17188/1287905

Citation Formats

The Materials Project. Materials Data on MnH19C6I3N2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287905.
The Materials Project. Materials Data on MnH19C6I3N2 by Materials Project. United States. doi:10.17188/1287905.
The Materials Project. 2020. "Materials Data on MnH19C6I3N2 by Materials Project". United States. doi:10.17188/1287905. https://www.osti.gov/servlets/purl/1287905. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1287905,
title = {Materials Data on MnH19C6I3N2 by Materials Project},
author = {The Materials Project},
abstractNote = {MnC3NH9I3C3H7NH3 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trimethylazanium molecules and four MnC3NH9I3 clusters. In each MnC3NH9I3 cluster, Mn2+ is bonded to one N3- and three I1- atoms to form MnI3N tetrahedra that share corners with three CH3N tetrahedra. The Mn–N bond length is 2.24 Å. There are a spread of Mn–I bond distances ranging from 2.66–2.70 Å. There are three inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnI3N tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnI3N tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.48 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnI3N tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one Mn2+ and three C2- atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Mn2+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Mn2+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Mn2+ atom.},
doi = {10.17188/1287905},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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