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Title: Materials Data on NaSc(WO4)2 by Materials Project

Abstract

NaSc(WO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of Na–O bond distances ranging from 2.40–2.44 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sc–O bond distances ranging from 2.06–2.24 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent ScO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of W–O bond distances ranging from 1.77–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W6+ atom. In the second O2- site, O2- is bonded in a trigonalmore » planar geometry to one Na1+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one W6+ atom.« less

Publication Date:
Other Number(s):
mp-1210161
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; NaSc(WO4)2; Na-O-Sc-W
OSTI Identifier:
1685474
DOI:
https://doi.org/10.17188/1685474

Citation Formats

The Materials Project. Materials Data on NaSc(WO4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685474.
The Materials Project. Materials Data on NaSc(WO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1685474
The Materials Project. 2019. "Materials Data on NaSc(WO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1685474. https://www.osti.gov/servlets/purl/1685474. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1685474,
title = {Materials Data on NaSc(WO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaSc(WO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of Na–O bond distances ranging from 2.40–2.44 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sc–O bond distances ranging from 2.06–2.24 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent ScO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of W–O bond distances ranging from 1.77–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one W6+ atom.},
doi = {10.17188/1685474},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}