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Title: Materials Data on MoH4O5 by Materials Project

Abstract

H2MoO4H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of sixteen water molecules and two H2MoO4 sheets oriented in the (0, 1, 0) direction. In each H2MoO4 sheet, there are four 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 1.74–2.32 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 1.74–2.32 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 1.74–2.31 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 1.74–2.32 Å. There are eight 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 lengthmore » is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Mo6+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Mo6+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Mo6+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Mo6+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. 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 single-bond geometry to one Mo6+ atom. 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 bent 150 degrees geometry to two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms.« less

Publication Date:
Other Number(s):
mp-744439
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; MoH4O5; H-Mo-O
OSTI Identifier:
1288242
DOI:
https://doi.org/10.17188/1288242

Citation Formats

The Materials Project. Materials Data on MoH4O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288242.
The Materials Project. Materials Data on MoH4O5 by Materials Project. United States. doi:https://doi.org/10.17188/1288242
The Materials Project. 2020. "Materials Data on MoH4O5 by Materials Project". United States. doi:https://doi.org/10.17188/1288242. https://www.osti.gov/servlets/purl/1288242. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1288242,
title = {Materials Data on MoH4O5 by Materials Project},
author = {The Materials Project},
abstractNote = {H2MoO4H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of sixteen water molecules and two H2MoO4 sheets oriented in the (0, 1, 0) direction. In each H2MoO4 sheet, there are four 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 1.74–2.32 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 1.74–2.32 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 1.74–2.31 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 1.74–2.32 Å. There are eight 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 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Mo6+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Mo6+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Mo6+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Mo6+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. 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 single-bond geometry to one Mo6+ atom. 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 bent 150 degrees geometry to two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms.},
doi = {10.17188/1288242},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}