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Title: Materials Data on Mo2H2O7 by Materials Project

Abstract

Mo2H2O7 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Mo2H2O7 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Mo6+ sites. In the first 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 1.73–2.38 Å. In the second 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 1.78–2.41 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 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In themore » fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-626813
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; Mo2H2O7; H-Mo-O
OSTI Identifier:
1278810
DOI:
10.17188/1278810

Citation Formats

The Materials Project. Materials Data on Mo2H2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278810.
The Materials Project. Materials Data on Mo2H2O7 by Materials Project. United States. doi:10.17188/1278810.
The Materials Project. 2020. "Materials Data on Mo2H2O7 by Materials Project". United States. doi:10.17188/1278810. https://www.osti.gov/servlets/purl/1278810. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1278810,
title = {Materials Data on Mo2H2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo2H2O7 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Mo2H2O7 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Mo6+ sites. In the first 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 1.73–2.38 Å. In the second 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 1.78–2.41 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 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one H1+ atom.},
doi = {10.17188/1278810},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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