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Title: Materials Data on Na2Mo(HO2)2 by Materials Project

Abstract

Na2Mo(HO2)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.64 Å. There are a spread of Na–O bond distances ranging from 2.32–2.37 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to two H1+ and three O2- atoms. There are one shorter (2.51 Å) and one longer (2.67 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.26–2.30 Å. Mo4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 1-coordinate geometry to one Na1+ atom. In the second H1+ site, H1+ is bonded in a water-like geometry to two Na1+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo4+ atom. In the second O2- site, O2- is bonded in a bentmore » 120 degrees geometry to one Na1+ and one Mo4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo4+ atom. In the fourth O2- site, O2- is bonded to three Na1+ and one Mo4+ atom to form distorted edge-sharing ONa3Mo trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1210611
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na2Mo(HO2)2; H-Mo-Na-O
OSTI Identifier:
1711163
DOI:
https://doi.org/10.17188/1711163

Citation Formats

The Materials Project. Materials Data on Na2Mo(HO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711163.
The Materials Project. Materials Data on Na2Mo(HO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1711163
The Materials Project. 2020. "Materials Data on Na2Mo(HO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1711163. https://www.osti.gov/servlets/purl/1711163. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1711163,
title = {Materials Data on Na2Mo(HO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Mo(HO2)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.64 Å. There are a spread of Na–O bond distances ranging from 2.32–2.37 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to two H1+ and three O2- atoms. There are one shorter (2.51 Å) and one longer (2.67 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.26–2.30 Å. Mo4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 1-coordinate geometry to one Na1+ atom. In the second H1+ site, H1+ is bonded in a water-like geometry to two Na1+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo4+ atom. In the fourth O2- site, O2- is bonded to three Na1+ and one Mo4+ atom to form distorted edge-sharing ONa3Mo trigonal pyramids.},
doi = {10.17188/1711163},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}