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Title: Materials Data on NaAsW2O9 by Materials Project

Abstract

NaW2AsO9 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.97 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four WO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of W–O bond distances ranging from 1.75–2.22 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with three equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of W–O bond distances ranging from 1.76–2.17 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bentmore » 120 degrees geometry to one W6+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one W6+, and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one W6+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one W6+, and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-1194840
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; NaAsW2O9; As-Na-O-W
OSTI Identifier:
1651830
DOI:
https://doi.org/10.17188/1651830

Citation Formats

The Materials Project. Materials Data on NaAsW2O9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1651830.
The Materials Project. Materials Data on NaAsW2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1651830
The Materials Project. 2019. "Materials Data on NaAsW2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1651830. https://www.osti.gov/servlets/purl/1651830. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1651830,
title = {Materials Data on NaAsW2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {NaW2AsO9 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.97 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four WO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of W–O bond distances ranging from 1.75–2.22 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with three equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of W–O bond distances ranging from 1.76–2.17 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one W6+, and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one W6+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one W6+, and one As5+ atom.},
doi = {10.17188/1651830},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}