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Title: Materials Data on NaLaMgWO6 by Materials Project

Abstract

NaLaMgWO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent WO6 octahedra. There are four shorter (2.80 Å) and eight longer (2.94 Å) Na–O bond lengths. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent WO6 octahedra, faces with four equivalent NaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are five shorter (2.04 Å) and one longer (2.08 Å) Mg–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent WO6 octahedra. There are eight shorter (2.71 Å) and four longer (2.80 Å) La–O bond lengths. W6+more » is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MgO6 octahedra, faces with four equivalent NaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of W–O bond distances ranging from 1.87–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Mg2+, two equivalent La3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four equivalent La3+, and one W6+ atom. In the third O2- site, O2- is bonded to four equivalent Na1+, one Mg2+, and one W6+ atom to form a mixture of distorted edge and corner-sharing ONa4MgW octahedra. The corner-sharing octahedral tilt angles are 3°.« less

Publication Date:
Other Number(s):
mp-566983
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:
1273629
DOI:
10.17188/1273629

Citation Formats

The Materials Project. Materials Data on NaLaMgWO6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1273629.
The Materials Project. Materials Data on NaLaMgWO6 by Materials Project. United States. doi:10.17188/1273629.
The Materials Project. 2017. "Materials Data on NaLaMgWO6 by Materials Project". United States. doi:10.17188/1273629. https://www.osti.gov/servlets/purl/1273629. Pub date:Wed Jun 07 00:00:00 EDT 2017
@article{osti_1273629,
title = {Materials Data on NaLaMgWO6 by Materials Project},
author = {The Materials Project},
abstractNote = {NaLaMgWO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent WO6 octahedra. There are four shorter (2.80 Å) and eight longer (2.94 Å) Na–O bond lengths. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent WO6 octahedra, faces with four equivalent NaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are five shorter (2.04 Å) and one longer (2.08 Å) Mg–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent WO6 octahedra. There are eight shorter (2.71 Å) and four longer (2.80 Å) La–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MgO6 octahedra, faces with four equivalent NaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of W–O bond distances ranging from 1.87–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Mg2+, two equivalent La3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four equivalent La3+, and one W6+ atom. In the third O2- site, O2- is bonded to four equivalent Na1+, one Mg2+, and one W6+ atom to form a mixture of distorted edge and corner-sharing ONa4MgW octahedra. The corner-sharing octahedral tilt angles are 3°.},
doi = {10.17188/1273629},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {6}
}

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