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Title: Materials Data on Mo2HO6 by Materials Project

Abstract

Mo2HO6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Mo2HO6 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mo+5.50+ sites. In the first Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–28°. There are a spread of Mo–O bond distances ranging from 1.90–2.34 Å. In the second Mo+5.50+ site, Mo+5.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.41 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.50+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.50+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120more » degrees geometry to one Mo+5.50+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-626138
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; Mo2HO6; H-Mo-O
OSTI Identifier:
1278567
DOI:
10.17188/1278567

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mo2HO6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1278567.
Persson, Kristin, & Project, Materials. Materials Data on Mo2HO6 by Materials Project. United States. doi:10.17188/1278567.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Mo2HO6 by Materials Project". United States. doi:10.17188/1278567. https://www.osti.gov/servlets/purl/1278567. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1278567,
title = {Materials Data on Mo2HO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mo2HO6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Mo2HO6 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mo+5.50+ sites. In the first Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–28°. There are a spread of Mo–O bond distances ranging from 1.90–2.34 Å. In the second Mo+5.50+ site, Mo+5.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.41 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.50+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.50+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.50+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom.},
doi = {10.17188/1278567},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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