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Title: Materials Data on NaLaMgWO6 by Materials Project

Abstract

NaLaMgWO6 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.85 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–3.00 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. There are a spread of W–O bond distances ranging from 1.86–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Mg2+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, three equivalent La3+, and one W6+ atom. In the third O2- site, O2- ismore » bonded in a 4-coordinate geometry to two equivalent Na1+, one Mg2+, two equivalent La3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent La3+, and one W6+ atom.« less

Publication Date:
Other Number(s):
mp-1173567
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; NaLaMgWO6; La-Mg-Na-O-W
OSTI Identifier:
1677850
DOI:
https://doi.org/10.17188/1677850

Citation Formats

The Materials Project. Materials Data on NaLaMgWO6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1677850.
The Materials Project. Materials Data on NaLaMgWO6 by Materials Project. United States. doi:https://doi.org/10.17188/1677850
The Materials Project. 2019. "Materials Data on NaLaMgWO6 by Materials Project". United States. doi:https://doi.org/10.17188/1677850. https://www.osti.gov/servlets/purl/1677850. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1677850,
title = {Materials Data on NaLaMgWO6 by Materials Project},
author = {The Materials Project},
abstractNote = {NaLaMgWO6 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.85 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–3.00 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. There are a spread of W–O bond distances ranging from 1.86–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Mg2+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, three equivalent La3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mg2+, two equivalent La3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent La3+, and one W6+ atom.},
doi = {10.17188/1677850},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}