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Title: Materials Data on Mo3(HO5)2 by Materials Project

Abstract

(MoO3)3H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one MoO3 framework. In the MoO3 framework, there are three 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 1.72–2.39 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.72–2.27 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 1.72–2.34 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. 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 tomore » one Mo6+ atom. 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 distorted single-bond geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms.« less

Publication Date:
Other Number(s):
mp-626751
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; Mo3(HO5)2; H-Mo-O
OSTI Identifier:
1278798
DOI:
https://doi.org/10.17188/1278798

Citation Formats

The Materials Project. Materials Data on Mo3(HO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278798.
The Materials Project. Materials Data on Mo3(HO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1278798
The Materials Project. 2020. "Materials Data on Mo3(HO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1278798. https://www.osti.gov/servlets/purl/1278798. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1278798,
title = {Materials Data on Mo3(HO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(MoO3)3H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one MoO3 framework. In the MoO3 framework, there are three 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 1.72–2.39 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.72–2.27 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 1.72–2.34 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. 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 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 distorted single-bond geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms.},
doi = {10.17188/1278798},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}