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Title: Materials Data on NaHf6(NCl)6 by Materials Project

Abstract

NaHf6(NCl)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded in an octahedral geometry to six Cl atoms. All Na–Cl bond lengths are 2.77 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to four N and three Cl atoms. There are three shorter (2.12 Å) and one longer (2.13 Å) Hf–N bond lengths. All Hf–Cl bond lengths are 2.83 Å. In the second Hf site, Hf is bonded in a 4-coordinate geometry to four N and three Cl atoms. There are three shorter (2.12 Å) and one longer (2.13 Å) Hf–N bond lengths. All Hf–Cl bond lengths are 2.84 Å. There are two inequivalent N sites. In the first N site, N is bonded to four Hf atoms to form a mixture of corner and edge-sharing NHf4 trigonal pyramids. In the second N site, N is bonded to four Hf atoms to form a mixture of corner and edge-sharing NHf4 trigonal pyramids. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted see-saw-like geometry to one Na and three Hf atoms. In the second Cl site, Clmore » is bonded in a distorted see-saw-like geometry to one Na and three Hf atoms.« less

Publication Date:
Other Number(s):
mp-1220753
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; NaHf6(NCl)6; Cl-Hf-N-Na
OSTI Identifier:
1752714
DOI:
https://doi.org/10.17188/1752714

Citation Formats

The Materials Project. Materials Data on NaHf6(NCl)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752714.
The Materials Project. Materials Data on NaHf6(NCl)6 by Materials Project. United States. doi:https://doi.org/10.17188/1752714
The Materials Project. 2020. "Materials Data on NaHf6(NCl)6 by Materials Project". United States. doi:https://doi.org/10.17188/1752714. https://www.osti.gov/servlets/purl/1752714. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1752714,
title = {Materials Data on NaHf6(NCl)6 by Materials Project},
author = {The Materials Project},
abstractNote = {NaHf6(NCl)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded in an octahedral geometry to six Cl atoms. All Na–Cl bond lengths are 2.77 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to four N and three Cl atoms. There are three shorter (2.12 Å) and one longer (2.13 Å) Hf–N bond lengths. All Hf–Cl bond lengths are 2.83 Å. In the second Hf site, Hf is bonded in a 4-coordinate geometry to four N and three Cl atoms. There are three shorter (2.12 Å) and one longer (2.13 Å) Hf–N bond lengths. All Hf–Cl bond lengths are 2.84 Å. There are two inequivalent N sites. In the first N site, N is bonded to four Hf atoms to form a mixture of corner and edge-sharing NHf4 trigonal pyramids. In the second N site, N is bonded to four Hf atoms to form a mixture of corner and edge-sharing NHf4 trigonal pyramids. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted see-saw-like geometry to one Na and three Hf atoms. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to one Na and three Hf atoms.},
doi = {10.17188/1752714},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}