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Title: Materials Data on Na5Lu(MoO4)4 by Materials Project

Abstract

Na5Lu(MoO4)4 crystallizes in the tetragonal I4_1/a 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 distorted NaO6 pentagonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with six equivalent MoO4 tetrahedra, and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.53 Å. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with eight equivalent NaO6 pentagonal pyramids and corners with four equivalent MoO4 tetrahedra. All Na–O bond lengths are 2.44 Å. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. All Lu–O bond lengths are 2.34 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six equivalent NaO6 pentagonal pyramids and a cornercorner with one NaO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.84 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 Lu3+, and one Mo6+ atom. In the secondmore » O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Lu3+, and one Mo6+ atom. In the third O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form distorted corner-sharing ONa3Mo tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-19464
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; Na5Lu(MoO4)4; Lu-Mo-Na-O
OSTI Identifier:
1194499
DOI:
10.17188/1194499

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na5Lu(MoO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1194499.
Persson, Kristin, & Project, Materials. Materials Data on Na5Lu(MoO4)4 by Materials Project. United States. doi:10.17188/1194499.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na5Lu(MoO4)4 by Materials Project". United States. doi:10.17188/1194499. https://www.osti.gov/servlets/purl/1194499. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1194499,
title = {Materials Data on Na5Lu(MoO4)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na5Lu(MoO4)4 crystallizes in the tetragonal I4_1/a 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 distorted NaO6 pentagonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with six equivalent MoO4 tetrahedra, and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.53 Å. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with eight equivalent NaO6 pentagonal pyramids and corners with four equivalent MoO4 tetrahedra. All Na–O bond lengths are 2.44 Å. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. All Lu–O bond lengths are 2.34 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six equivalent NaO6 pentagonal pyramids and a cornercorner with one NaO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.84 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 Lu3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Lu3+, and one Mo6+ atom. In the third O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form distorted corner-sharing ONa3Mo tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom.},
doi = {10.17188/1194499},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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