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Title: Materials Data on Mo2H18C6NClO7 by Materials Project

Abstract

Mo2C2H6O7ClN(CH3)4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two Mo2C2H6O7Cl clusters. In each Mo2C2H6O7Cl cluster, there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Mo–O bond distances ranging from 1.73–2.32 Å. The Mo–Cl bond length is 2.46 Å. In the second Mo4+ site, Mo4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.46 Å. There are two inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the second C+1.33- site, C+1.33- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the secondmore » H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Mo4+ and one C+1.33- atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo4+ and one C+1.33- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ 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 single-bond geometry to one Mo4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. Cl1- is bonded in a single-bond geometry to one Mo4+ atom.« less

Publication Date:
Other Number(s):
mp-1203951
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; Mo2H18C6NClO7; C-Cl-H-Mo-N-O
OSTI Identifier:
1651426
DOI:
https://doi.org/10.17188/1651426

Citation Formats

The Materials Project. Materials Data on Mo2H18C6NClO7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1651426.
The Materials Project. Materials Data on Mo2H18C6NClO7 by Materials Project. United States. doi:https://doi.org/10.17188/1651426
The Materials Project. 2019. "Materials Data on Mo2H18C6NClO7 by Materials Project". United States. doi:https://doi.org/10.17188/1651426. https://www.osti.gov/servlets/purl/1651426. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1651426,
title = {Materials Data on Mo2H18C6NClO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo2C2H6O7ClN(CH3)4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two Mo2C2H6O7Cl clusters. In each Mo2C2H6O7Cl cluster, there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Mo–O bond distances ranging from 1.73–2.32 Å. The Mo–Cl bond length is 2.46 Å. In the second Mo4+ site, Mo4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.46 Å. There are two inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the second C+1.33- site, C+1.33- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Mo4+ and one C+1.33- atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo4+ and one C+1.33- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ 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 single-bond geometry to one Mo4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. Cl1- is bonded in a single-bond geometry to one Mo4+ atom.},
doi = {10.17188/1651426},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}