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Title: Materials Data on Na3Li(MoO4)2 by Materials Project

Abstract

LiNa3(MoO4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.67 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three MoO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one MoO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.70 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.68 Å. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.69 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the second Mo6+ site, Mo6+ is bonded tomore » four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO5 trigonal bipyramid and an edgeedge with one NaO5 trigonal bipyramid. All Mo–O bond lengths are 1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, and one Mo6+ atom. In the second O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing ONa3Mo tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Li1+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing ONa3Mo trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Li1+, and one Mo6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1210927
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; Na3Li(MoO4)2; Li-Mo-Na-O
OSTI Identifier:
1680367
DOI:
https://doi.org/10.17188/1680367

Citation Formats

The Materials Project. Materials Data on Na3Li(MoO4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1680367.
The Materials Project. Materials Data on Na3Li(MoO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1680367
The Materials Project. 2019. "Materials Data on Na3Li(MoO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1680367. https://www.osti.gov/servlets/purl/1680367. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1680367,
title = {Materials Data on Na3Li(MoO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiNa3(MoO4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.67 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three MoO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one MoO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.70 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.68 Å. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.69 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO5 trigonal bipyramid and an edgeedge with one NaO5 trigonal bipyramid. All Mo–O bond lengths are 1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, and one Mo6+ atom. In the second O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing ONa3Mo tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Li1+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing ONa3Mo trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Li1+, and one Mo6+ atom.},
doi = {10.17188/1680367},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}