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Title: Materials Data on NbCl4F by Materials Project

Abstract

NbCl4F crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one NbCl4F cluster. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four Cl1- and two F1- atoms to form corner-sharing NbCl4F2 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.28 Å) and two longer (2.33 Å) Nb–Cl bond lengths. Both Nb–F bond lengths are 2.14 Å. In the second Nb5+ site, Nb5+ is bonded to four Cl1- and two F1- atoms to form corner-sharing NbCl4F2 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.28 Å) and two longer (2.33 Å) Nb–Cl bond lengths. Both Nb–F bond lengths are 2.14 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in amore » single-bond geometry to one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Nb5+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Nb5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-707060
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; NbCl4F; Cl-F-Nb
OSTI Identifier:
1286317
DOI:
https://doi.org/10.17188/1286317

Citation Formats

The Materials Project. Materials Data on NbCl4F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286317.
The Materials Project. Materials Data on NbCl4F by Materials Project. United States. doi:https://doi.org/10.17188/1286317
The Materials Project. 2020. "Materials Data on NbCl4F by Materials Project". United States. doi:https://doi.org/10.17188/1286317. https://www.osti.gov/servlets/purl/1286317. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1286317,
title = {Materials Data on NbCl4F by Materials Project},
author = {The Materials Project},
abstractNote = {NbCl4F crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one NbCl4F cluster. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four Cl1- and two F1- atoms to form corner-sharing NbCl4F2 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.28 Å) and two longer (2.33 Å) Nb–Cl bond lengths. Both Nb–F bond lengths are 2.14 Å. In the second Nb5+ site, Nb5+ is bonded to four Cl1- and two F1- atoms to form corner-sharing NbCl4F2 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.28 Å) and two longer (2.33 Å) Nb–Cl bond lengths. Both Nb–F bond lengths are 2.14 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Nb5+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Nb5+ atoms.},
doi = {10.17188/1286317},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}