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Title: Materials Data on Na3UO4 by Materials Project

Abstract

Na3UO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with four equivalent UO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are two shorter (2.36 Å) and four longer (2.47 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent UO6 octahedra, edges with two equivalent UO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.63 Å) and two longer (2.67 Å) Na–O bond lengths. U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with two equivalent UO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.03 Å) and four longer (2.28 Å) U–O bond lengths. There are two inequivalent O2- sites. In the firstmore » O2- site, O2- is bonded to five Na1+ and one U5+ atom to form a mixture of distorted edge and corner-sharing ONa5U octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent U5+ atoms to form ONa4U2 octahedra that share corners with six equivalent ONa4U2 octahedra and edges with twelve ONa5U octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-34842
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; Na3UO4; Na-O-U
OSTI Identifier:
1206895
DOI:
10.17188/1206895

Citation Formats

The Materials Project. Materials Data on Na3UO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206895.
The Materials Project. Materials Data on Na3UO4 by Materials Project. United States. doi:10.17188/1206895.
The Materials Project. 2020. "Materials Data on Na3UO4 by Materials Project". United States. doi:10.17188/1206895. https://www.osti.gov/servlets/purl/1206895. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1206895,
title = {Materials Data on Na3UO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3UO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with four equivalent UO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are two shorter (2.36 Å) and four longer (2.47 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent UO6 octahedra, edges with two equivalent UO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.63 Å) and two longer (2.67 Å) Na–O bond lengths. U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with two equivalent UO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.03 Å) and four longer (2.28 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one U5+ atom to form a mixture of distorted edge and corner-sharing ONa5U octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent U5+ atoms to form ONa4U2 octahedra that share corners with six equivalent ONa4U2 octahedra and edges with twelve ONa5U octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1206895},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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