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Title: Materials Data on Mn3Mo2H34C22N16O5 by Materials Project

Abstract

Mo2Mn3C14N14H6O3(N(CH3)4)2(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight tetramethylammonium molecules, eight water molecules, and one Mo2Mn3C14N14H6O3 framework. In the Mo2Mn3C14N14H6O3 framework, Mo is bonded in a distorted pentagonal bipyramidal geometry to seven C atoms. There are a spread of Mo–C bond distances ranging from 2.14–2.25 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a trigonal bipyramidal geometry to four N and one O atom. There are two shorter (2.11 Å) and two longer (2.20 Å) Mn–N bond lengths. The Mn–O bond length is 2.19 Å. In the second Mn site, Mn is bonded in a distorted trigonal bipyramidal geometry to four N and one O atom. There are a spread of Mn–N bond distances ranging from 2.11–2.18 Å. The Mn–O bond length is 2.33 Å. There are seven inequivalent C sites. In the first C site, C is bonded in a distorted linear geometry to one Mo and one N atom. The C–N bond length is 1.17 Å. In the second C site, C is bonded in a distorted linear geometry to one Mo and one N atom. The C–N bond length is 1.18more » Å. In the third C site, C is bonded in a distorted linear geometry to one Mo and one N atom. The C–N bond length is 1.17 Å. In the fourth C site, C is bonded in a distorted linear geometry to one Mo and one N atom. The C–N bond length is 1.17 Å. In the fifth C site, C is bonded in a distorted linear geometry to one Mo and one N atom. The C–N bond length is 1.17 Å. In the sixth C site, C is bonded in a distorted linear geometry to one Mo and one N atom. The C–N bond length is 1.17 Å. In the seventh C site, C is bonded in a distorted single-bond geometry to one Mo and one N atom. The C–N bond length is 1.18 Å. There are seven inequivalent N sites. In the first N site, N is bonded in a linear geometry to one Mn and one C atom. In the second N site, N is bonded in a linear geometry to one Mn and one C atom. In the third N site, N is bonded in a linear geometry to one Mn and one C atom. In the fourth N site, N is bonded in a single-bond geometry to one C atom. In the fifth N site, N is bonded in a linear geometry to one Mn and one C atom. In the sixth N site, N is bonded in a bent 150 degrees geometry to one Mn and one C atom. In the seventh N site, N is bonded in a linear geometry to one Mn and one C atom. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Mn and two equivalent H atoms. In the second O site, O is bonded in a distorted water-like geometry to one Mn and two H atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-744919
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; Mn3Mo2H34C22N16O5; C-H-Mn-Mo-N-O
OSTI Identifier:
1183912
DOI:
10.17188/1183912

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mn3Mo2H34C22N16O5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1183912.
Persson, Kristin, & Project, Materials. Materials Data on Mn3Mo2H34C22N16O5 by Materials Project. United States. doi:10.17188/1183912.
Persson, Kristin, and Project, Materials. 2019. "Materials Data on Mn3Mo2H34C22N16O5 by Materials Project". United States. doi:10.17188/1183912. https://www.osti.gov/servlets/purl/1183912. Pub date:Tue Nov 05 00:00:00 EST 2019
@article{osti_1183912,
title = {Materials Data on Mn3Mo2H34C22N16O5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mo2Mn3C14N14H6O3(N(CH3)4)2(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight tetramethylammonium molecules, eight water molecules, and one Mo2Mn3C14N14H6O3 framework. In the Mo2Mn3C14N14H6O3 framework, Mo is bonded in a distorted pentagonal bipyramidal geometry to seven C atoms. There are a spread of Mo–C bond distances ranging from 2.14–2.25 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a trigonal bipyramidal geometry to four N and one O atom. There are two shorter (2.11 Å) and two longer (2.20 Å) Mn–N bond lengths. The Mn–O bond length is 2.19 Å. In the second Mn site, Mn is bonded in a distorted trigonal bipyramidal geometry to four N and one O atom. There are a spread of Mn–N bond distances ranging from 2.11–2.18 Å. The Mn–O bond length is 2.33 Å. There are seven inequivalent C sites. In the first C site, C is bonded in a distorted linear geometry to one Mo and one N atom. The C–N bond length is 1.17 Å. In the second C site, C is bonded in a distorted linear geometry to one Mo and one N atom. The C–N bond length is 1.18 Å. In the third C site, C is bonded in a distorted linear geometry to one Mo and one N atom. The C–N bond length is 1.17 Å. In the fourth C site, C is bonded in a distorted linear geometry to one Mo and one N atom. The C–N bond length is 1.17 Å. In the fifth C site, C is bonded in a distorted linear geometry to one Mo and one N atom. The C–N bond length is 1.17 Å. In the sixth C site, C is bonded in a distorted linear geometry to one Mo and one N atom. The C–N bond length is 1.17 Å. In the seventh C site, C is bonded in a distorted single-bond geometry to one Mo and one N atom. The C–N bond length is 1.18 Å. There are seven inequivalent N sites. In the first N site, N is bonded in a linear geometry to one Mn and one C atom. In the second N site, N is bonded in a linear geometry to one Mn and one C atom. In the third N site, N is bonded in a linear geometry to one Mn and one C atom. In the fourth N site, N is bonded in a single-bond geometry to one C atom. In the fifth N site, N is bonded in a linear geometry to one Mn and one C atom. In the sixth N site, N is bonded in a bent 150 degrees geometry to one Mn and one C atom. In the seventh N site, N is bonded in a linear geometry to one Mn and one C atom. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Mn and two equivalent H atoms. In the second O site, O is bonded in a distorted water-like geometry to one Mn and two H atoms.},
doi = {10.17188/1183912},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {11}
}

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