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Title: Materials Data on TaWNO6 by Materials Project

Abstract

(TaWO6)2N2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of four ammonia molecules and one TaWO6 framework. In the TaWO6 framework, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ta–O bond length. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There is four shorter (1.93 Å) and two longer (1.95 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one W6+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1217852
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; TaWNO6; N-O-Ta-W
OSTI Identifier:
1738830
DOI:
https://doi.org/10.17188/1738830

Citation Formats

The Materials Project. Materials Data on TaWNO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738830.
The Materials Project. Materials Data on TaWNO6 by Materials Project. United States. doi:https://doi.org/10.17188/1738830
The Materials Project. 2020. "Materials Data on TaWNO6 by Materials Project". United States. doi:https://doi.org/10.17188/1738830. https://www.osti.gov/servlets/purl/1738830. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1738830,
title = {Materials Data on TaWNO6 by Materials Project},
author = {The Materials Project},
abstractNote = {(TaWO6)2N2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of four ammonia molecules and one TaWO6 framework. In the TaWO6 framework, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ta–O bond length. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There is four shorter (1.93 Å) and two longer (1.95 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one W6+ atom.},
doi = {10.17188/1738830},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}