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Title: Materials Data on NbHg2F6 by Materials Project

Abstract

NbHg2F6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb2+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.93 Å) and four longer (1.94 Å) Nb–F bond length. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are two shorter (2.87 Å) and two longer (2.94 Å) Hg–F bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are two shorter (2.84 Å) and two longer (2.92 Å) Hg–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Nb2+ and two Hg2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Nb2+ and two equivalent Hg2+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Nb2+ and two equivalent Hg2+ atoms. In the fifth F1- site, F1- is bonded inmore » a distorted single-bond geometry to one Nb2+ and two equivalent Hg2+ atoms. The F–Nb bond length is 1.94 Å. Both F–Hg bond lengths are 2.87 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-675723
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; NbHg2F6; F-Hg-Nb
OSTI Identifier:
1282812
DOI:
https://doi.org/10.17188/1282812

Citation Formats

The Materials Project. Materials Data on NbHg2F6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282812.
The Materials Project. Materials Data on NbHg2F6 by Materials Project. United States. doi:https://doi.org/10.17188/1282812
The Materials Project. 2020. "Materials Data on NbHg2F6 by Materials Project". United States. doi:https://doi.org/10.17188/1282812. https://www.osti.gov/servlets/purl/1282812. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1282812,
title = {Materials Data on NbHg2F6 by Materials Project},
author = {The Materials Project},
abstractNote = {NbHg2F6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb2+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.93 Å) and four longer (1.94 Å) Nb–F bond length. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are two shorter (2.87 Å) and two longer (2.94 Å) Hg–F bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are two shorter (2.84 Å) and two longer (2.92 Å) Hg–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Nb2+ and two Hg2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Nb2+ and two equivalent Hg2+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Nb2+ and two equivalent Hg2+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Nb2+ and two equivalent Hg2+ atoms. The F–Nb bond length is 1.94 Å. Both F–Hg bond lengths are 2.87 Å.},
doi = {10.17188/1282812},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}