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Title: Materials Data on Na2U(MoO5)2 by Materials Project

Abstract

Na2UMo2O10 crystallizes in the orthorhombic P2_12_12_1 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 distorted NaO5 square pyramids that share a cornercorner with one UO7 pentagonal bipyramid, corners with four MoO4 tetrahedra, and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.33–2.64 Å. In the second 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 2.38–2.54 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one NaO5 square pyramid, corners with five MoO4 tetrahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of U–O bond distances ranging from 1.83–2.44 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 three equivalent UO7 pentagonal bipyramids and corners with two equivalent NaO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.82 Å. In the second Mo6+more » site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and corners with two equivalent NaO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one U6+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one U6+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one U6+ atom.« less

Publication Date:
Other Number(s):
mp-567162
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; Na2U(MoO5)2; Mo-Na-O-U
OSTI Identifier:
1273733
DOI:
10.17188/1273733

Citation Formats

The Materials Project. Materials Data on Na2U(MoO5)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1273733.
The Materials Project. Materials Data on Na2U(MoO5)2 by Materials Project. United States. doi:10.17188/1273733.
The Materials Project. 2017. "Materials Data on Na2U(MoO5)2 by Materials Project". United States. doi:10.17188/1273733. https://www.osti.gov/servlets/purl/1273733. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1273733,
title = {Materials Data on Na2U(MoO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2UMo2O10 crystallizes in the orthorhombic P2_12_12_1 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 distorted NaO5 square pyramids that share a cornercorner with one UO7 pentagonal bipyramid, corners with four MoO4 tetrahedra, and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.33–2.64 Å. In the second 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 2.38–2.54 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one NaO5 square pyramid, corners with five MoO4 tetrahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of U–O bond distances ranging from 1.83–2.44 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 three equivalent UO7 pentagonal bipyramids and corners with two equivalent NaO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and corners with two equivalent NaO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one U6+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one U6+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one U6+ atom.},
doi = {10.17188/1273733},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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