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Title: Materials Data on Mo2H9C2NO7 by Materials Project

Abstract

Mo4NH2O14N(CH3)4(H2)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of eight hydrogen molecules; four tetramethylammonium molecules; and two Mo4NH2O14 ribbons oriented in the (0, 1, 0) direction. In each Mo4NH2O14 ribbon, there are three inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.58 Å. In the second Mo4+ site, Mo4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.64 Å. In the third Mo4+ site, Mo4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.91–2.35 Å. N3- is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.82 Å) and two longer (3.00 Å) N–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bondmore » length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent N3- and one O2- atom. The O–O bond length is 1.23 Å. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Mo4+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to three Mo4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ and one N3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1181051
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; Mo2H9C2NO7; C-H-Mo-N-O
OSTI Identifier:
1663513
DOI:
https://doi.org/10.17188/1663513

Citation Formats

The Materials Project. Materials Data on Mo2H9C2NO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663513.
The Materials Project. Materials Data on Mo2H9C2NO7 by Materials Project. United States. doi:https://doi.org/10.17188/1663513
The Materials Project. 2020. "Materials Data on Mo2H9C2NO7 by Materials Project". United States. doi:https://doi.org/10.17188/1663513. https://www.osti.gov/servlets/purl/1663513. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1663513,
title = {Materials Data on Mo2H9C2NO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo4NH2O14N(CH3)4(H2)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of eight hydrogen molecules; four tetramethylammonium molecules; and two Mo4NH2O14 ribbons oriented in the (0, 1, 0) direction. In each Mo4NH2O14 ribbon, there are three inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.58 Å. In the second Mo4+ site, Mo4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.64 Å. In the third Mo4+ site, Mo4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.91–2.35 Å. N3- is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.82 Å) and two longer (3.00 Å) N–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent N3- and one O2- atom. The O–O bond length is 1.23 Å. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Mo4+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to three Mo4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ and one N3- atom.},
doi = {10.17188/1663513},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}