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Title: Materials Data on H12WN3(OF)3 by Materials Project

Abstract

(NH4)3WO3F3 is beta Sn-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one (NH4)3WO3F3 cluster. W6+ is bonded in a 5-coordinate geometry to one N3-, three O2-, and one F1- atom. The W–N bond length is 2.17 Å. There is one shorter (1.80 Å) and two longer (1.81 Å) W–O bond length. The W–F bond length is 2.04 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.08 Å. In the second N3- site, N3- is bonded in a water-like geometry to one W6+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.more » In the third H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one O2- atom. The H–O bond length is 1.55 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.26 Å. The H–F bond length is 1.08 Å. In the eighth H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.40 Å) H–F bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.69 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one H1+ atom. There are three 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 bent 120 degrees geometry to two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-743584
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; H12WN3(OF)3; F-H-N-O-W
OSTI Identifier:
1288011
DOI:
10.17188/1288011

Citation Formats

The Materials Project. Materials Data on H12WN3(OF)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288011.
The Materials Project. Materials Data on H12WN3(OF)3 by Materials Project. United States. doi:10.17188/1288011.
The Materials Project. 2020. "Materials Data on H12WN3(OF)3 by Materials Project". United States. doi:10.17188/1288011. https://www.osti.gov/servlets/purl/1288011. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1288011,
title = {Materials Data on H12WN3(OF)3 by Materials Project},
author = {The Materials Project},
abstractNote = {(NH4)3WO3F3 is beta Sn-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one (NH4)3WO3F3 cluster. W6+ is bonded in a 5-coordinate geometry to one N3-, three O2-, and one F1- atom. The W–N bond length is 2.17 Å. There is one shorter (1.80 Å) and two longer (1.81 Å) W–O bond length. The W–F bond length is 2.04 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.08 Å. In the second N3- site, N3- is bonded in a water-like geometry to one W6+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one O2- atom. The H–O bond length is 1.55 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.26 Å. The H–F bond length is 1.08 Å. In the eighth H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.40 Å) H–F bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.69 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one H1+ atom. There are three 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 bent 120 degrees geometry to two H1+ atoms.},
doi = {10.17188/1288011},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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