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Title: Materials Data on Na2Mo3O13 by Materials Project

Abstract

(Na2(MoO4)3)2O2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two water molecules and one Na2(MoO4)3 framework. In the Na2(MoO4)3 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded to seven O atoms to form distorted edge-sharing NaO7 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.30–3.00 Å. In the second Na site, Na is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.41 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.10 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.09 Å. In the third Mo site, Mo is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.49 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bentmore » 150 degrees geometry to two equivalent Mo atoms. In the second O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Mo atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Mo atom. In the fifth O site, O is bonded in a linear geometry to one Na and one Mo atom. In the sixth O site, O is bonded in a linear geometry to one Na and one Mo atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Mo atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Na and two equivalent O atoms. Both O–O bond lengths are 1.92 Å. In the tenth O site, O is bonded in a 2-coordinate geometry to two equivalent Na and two equivalent O atoms. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Mo atom.« less

Publication Date:
Other Number(s):
mp-1221722
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; Na2Mo3O13; Mo-Na-O
OSTI Identifier:
1655738
DOI:
https://doi.org/10.17188/1655738

Citation Formats

The Materials Project. Materials Data on Na2Mo3O13 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1655738.
The Materials Project. Materials Data on Na2Mo3O13 by Materials Project. United States. doi:https://doi.org/10.17188/1655738
The Materials Project. 2019. "Materials Data on Na2Mo3O13 by Materials Project". United States. doi:https://doi.org/10.17188/1655738. https://www.osti.gov/servlets/purl/1655738. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1655738,
title = {Materials Data on Na2Mo3O13 by Materials Project},
author = {The Materials Project},
abstractNote = {(Na2(MoO4)3)2O2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two water molecules and one Na2(MoO4)3 framework. In the Na2(MoO4)3 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded to seven O atoms to form distorted edge-sharing NaO7 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.30–3.00 Å. In the second Na site, Na is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.41 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.10 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.09 Å. In the third Mo site, Mo is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.49 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Mo atoms. In the second O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Mo atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Mo atom. In the fifth O site, O is bonded in a linear geometry to one Na and one Mo atom. In the sixth O site, O is bonded in a linear geometry to one Na and one Mo atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Mo atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Na and two equivalent O atoms. Both O–O bond lengths are 1.92 Å. In the tenth O site, O is bonded in a 2-coordinate geometry to two equivalent Na and two equivalent O atoms. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Mo atom.},
doi = {10.17188/1655738},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}