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Title: Materials Data on NaYMnWO6 by Materials Project

Abstract

NaYWMnO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.47 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.59 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–40°. There are a spread of W–O bond distances ranging from 1.87–2.09 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 30–40°. There are a spread of Mn–O bond distances ranging from 2.13–2.30 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one W6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one W6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to onemore » Na1+, one Y3+, one W6+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Y3+, one W6+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded to two equivalent Y3+, one W6+, and one Mn2+ atom to form distorted OY2MnW trigonal pyramids that share corners with two equivalent ONa2MnW tetrahedra and corners with two equivalent OY2MnW trigonal pyramids. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one W6+, and one Mn2+ atom to form distorted ONa2MnW tetrahedra that share corners with two equivalent ONa2MnW tetrahedra and corners with two equivalent OY2MnW trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1105401
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; NaYMnWO6; Mn-Na-O-W-Y
OSTI Identifier:
1705848
DOI:
https://doi.org/10.17188/1705848

Citation Formats

The Materials Project. Materials Data on NaYMnWO6 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1705848.
The Materials Project. Materials Data on NaYMnWO6 by Materials Project. United States. doi:https://doi.org/10.17188/1705848
The Materials Project. 2018. "Materials Data on NaYMnWO6 by Materials Project". United States. doi:https://doi.org/10.17188/1705848. https://www.osti.gov/servlets/purl/1705848. Pub date:Thu Jul 19 00:00:00 EDT 2018
@article{osti_1705848,
title = {Materials Data on NaYMnWO6 by Materials Project},
author = {The Materials Project},
abstractNote = {NaYWMnO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.47 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.59 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–40°. There are a spread of W–O bond distances ranging from 1.87–2.09 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 30–40°. There are a spread of Mn–O bond distances ranging from 2.13–2.30 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one W6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one W6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Y3+, one W6+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Y3+, one W6+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded to two equivalent Y3+, one W6+, and one Mn2+ atom to form distorted OY2MnW trigonal pyramids that share corners with two equivalent ONa2MnW tetrahedra and corners with two equivalent OY2MnW trigonal pyramids. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one W6+, and one Mn2+ atom to form distorted ONa2MnW tetrahedra that share corners with two equivalent ONa2MnW tetrahedra and corners with two equivalent OY2MnW trigonal pyramids.},
doi = {10.17188/1705848},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}