DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on H12WN3O3F5 by Materials Project

Abstract

WH3O3F4NH3NH4NH2F crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight ammonium molecules, eight monofluoroamine molecules, and eight WH3O3F4 clusters. In each WH3O3F4 cluster, W6+ is bonded in a distorted trigonal bipyramidal geometry to three O2- and two F1- atoms. There are a spread of W–O bond distances ranging from 1.76–1.94 Å. There is one shorter (1.96 Å) and one longer (1.99 Å) W–F bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.59 Å. The H–F bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.48 Å. The H–F bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one H1+ atom. In the secondmore » O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one H1+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-745199
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; H12WN3O3F5; F-H-N-O-W
OSTI Identifier:
1288424
DOI:
https://doi.org/10.17188/1288424

Citation Formats

The Materials Project. Materials Data on H12WN3O3F5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1288424.
The Materials Project. Materials Data on H12WN3O3F5 by Materials Project. United States. doi:https://doi.org/10.17188/1288424
The Materials Project. 2019. "Materials Data on H12WN3O3F5 by Materials Project". United States. doi:https://doi.org/10.17188/1288424. https://www.osti.gov/servlets/purl/1288424. Pub date:Sat Nov 16 00:00:00 EST 2019
@article{osti_1288424,
title = {Materials Data on H12WN3O3F5 by Materials Project},
author = {The Materials Project},
abstractNote = {WH3O3F4NH3NH4NH2F crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight ammonium molecules, eight monofluoroamine molecules, and eight WH3O3F4 clusters. In each WH3O3F4 cluster, W6+ is bonded in a distorted trigonal bipyramidal geometry to three O2- and two F1- atoms. There are a spread of W–O bond distances ranging from 1.76–1.94 Å. There is one shorter (1.96 Å) and one longer (1.99 Å) W–F bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.59 Å. The H–F bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.48 Å. The H–F bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one H1+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one H1+ atom.},
doi = {10.17188/1288424},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {11}
}