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Title: Materials Data on NbCl3O by Materials Project

Abstract

NbOCl3 crystallizes in the tetragonal P-42_1m space group. The structure is one-dimensional and consists of two NbOCl3 ribbons oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent O2- and four Cl1- atoms to form a mixture of distorted corner and edge-sharing NbCl4O2 octahedra. The corner-sharing octahedral tilt angles are 8°. There are one shorter (1.80 Å) and one longer (2.21 Å) Nb–O bond lengths. There are two shorter (2.30 Å) and two longer (2.58 Å) Nb–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.

Publication Date:
Other Number(s):
mp-556422
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; NbCl3O; Cl-Nb-O
OSTI Identifier:
1269342
DOI:
10.17188/1269342

Citation Formats

The Materials Project. Materials Data on NbCl3O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269342.
The Materials Project. Materials Data on NbCl3O by Materials Project. United States. doi:10.17188/1269342.
The Materials Project. 2020. "Materials Data on NbCl3O by Materials Project". United States. doi:10.17188/1269342. https://www.osti.gov/servlets/purl/1269342. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269342,
title = {Materials Data on NbCl3O by Materials Project},
author = {The Materials Project},
abstractNote = {NbOCl3 crystallizes in the tetragonal P-42_1m space group. The structure is one-dimensional and consists of two NbOCl3 ribbons oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent O2- and four Cl1- atoms to form a mixture of distorted corner and edge-sharing NbCl4O2 octahedra. The corner-sharing octahedral tilt angles are 8°. There are one shorter (1.80 Å) and one longer (2.21 Å) Nb–O bond lengths. There are two shorter (2.30 Å) and two longer (2.58 Å) Nb–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.},
doi = {10.17188/1269342},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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