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

Title: Materials Data on Na4Th(WO4)4 by Materials Project

Abstract

Na4Th(WO4)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent WO4 tetrahedra and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.43 Å) Th–O bond lengths. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with six equivalent NaO6 pentagonal pyramids. There are a spread of W–O bond distances ranging from 1.78–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Th4+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Th4+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+more » and one W6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1200418
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; Na4Th(WO4)4; Na-O-Th-W
OSTI Identifier:
1718446
DOI:
https://doi.org/10.17188/1718446

Citation Formats

The Materials Project. Materials Data on Na4Th(WO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718446.
The Materials Project. Materials Data on Na4Th(WO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1718446
The Materials Project. 2020. "Materials Data on Na4Th(WO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1718446. https://www.osti.gov/servlets/purl/1718446. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1718446,
title = {Materials Data on Na4Th(WO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4Th(WO4)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent WO4 tetrahedra and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.43 Å) Th–O bond lengths. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with six equivalent NaO6 pentagonal pyramids. There are a spread of W–O bond distances ranging from 1.78–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Th4+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Th4+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one W6+ atom.},
doi = {10.17188/1718446},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}