DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Na2Mo(H2O3)2 by Materials Project

Abstract

Na2Mo(H2O3)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 to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with three equivalent MoO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent MoO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one NaO6 octahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.40–2.53 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with three equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2-more » 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. In the third 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 fourth 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form distorted edge-sharing ONa3Mo trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1182757
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(H2O3)2; H-Mo-Na-O
OSTI Identifier:
1698629
DOI:
https://doi.org/10.17188/1698629

Citation Formats

The Materials Project. Materials Data on Na2Mo(H2O3)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1698629.
The Materials Project. Materials Data on Na2Mo(H2O3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1698629
The Materials Project. 2019. "Materials Data on Na2Mo(H2O3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1698629. https://www.osti.gov/servlets/purl/1698629. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1698629,
title = {Materials Data on Na2Mo(H2O3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Mo(H2O3)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 to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with three equivalent MoO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent MoO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one NaO6 octahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.40–2.53 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with three equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. There are four 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. In the third 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 fourth 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form distorted edge-sharing ONa3Mo trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.},
doi = {10.17188/1698629},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}