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Title: Materials Data on Mo4H2N2O13 by Materials Project

Abstract

(Mo4NH2O13)2N2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules and one Mo4NH2O13 cluster. In the Mo4NH2O13 cluster, there are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mo–O bond distances ranging from 1.69–2.11 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO5 trigonal bipyramid and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.81–2.26 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.52 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.52 Å. N is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.17 Å. There are two inequivalent H1+ sites. In the first H1+ site,more » H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Mo6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Mo6+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one N atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1212007
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; Mo4H2N2O13; H-Mo-N-O
OSTI Identifier:
1716453
DOI:
https://doi.org/10.17188/1716453

Citation Formats

The Materials Project. Materials Data on Mo4H2N2O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1716453.
The Materials Project. Materials Data on Mo4H2N2O13 by Materials Project. United States. doi:https://doi.org/10.17188/1716453
The Materials Project. 2020. "Materials Data on Mo4H2N2O13 by Materials Project". United States. doi:https://doi.org/10.17188/1716453. https://www.osti.gov/servlets/purl/1716453. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1716453,
title = {Materials Data on Mo4H2N2O13 by Materials Project},
author = {The Materials Project},
abstractNote = {(Mo4NH2O13)2N2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules and one Mo4NH2O13 cluster. In the Mo4NH2O13 cluster, there are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mo–O bond distances ranging from 1.69–2.11 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO5 trigonal bipyramid and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.81–2.26 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.52 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.52 Å. N is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.17 Å. 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 0.99 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 thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Mo6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Mo6+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one N atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one H1+ atom.},
doi = {10.17188/1716453},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}