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Title: Materials Data on Nb(Cl2O)2 by Materials Project

Abstract

Nb(OCl2)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Nb(OCl2)2 ribbon oriented in the (1, 0, 0) direction. Nb is bonded in a 2-coordinate geometry to two O and four Cl atoms. There is one shorter (1.74 Å) and one longer (1.88 Å) Nb–O bond length. There are a spread of Nb–Cl bond distances ranging from 2.44–3.27 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Nb and one Cl atom. The O–Cl bond length is 2.15 Å. In the second O site, O is bonded in a single-bond geometry to one Nb atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one Nb and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Nb atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to one Nb and one Cl atom. The Cl–Cl bond length is 2.00 Å. In the fourth Cl site, Cl is bonded in a single-bond geometry tomore » one Cl atom.« less

Publication Date:
Other Number(s):
mp-676877
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; Nb(Cl2O)2; Cl-Nb-O
OSTI Identifier:
1283194
DOI:
https://doi.org/10.17188/1283194

Citation Formats

The Materials Project. Materials Data on Nb(Cl2O)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283194.
The Materials Project. Materials Data on Nb(Cl2O)2 by Materials Project. United States. doi:https://doi.org/10.17188/1283194
The Materials Project. 2020. "Materials Data on Nb(Cl2O)2 by Materials Project". United States. doi:https://doi.org/10.17188/1283194. https://www.osti.gov/servlets/purl/1283194. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1283194,
title = {Materials Data on Nb(Cl2O)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb(OCl2)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Nb(OCl2)2 ribbon oriented in the (1, 0, 0) direction. Nb is bonded in a 2-coordinate geometry to two O and four Cl atoms. There is one shorter (1.74 Å) and one longer (1.88 Å) Nb–O bond length. There are a spread of Nb–Cl bond distances ranging from 2.44–3.27 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Nb and one Cl atom. The O–Cl bond length is 2.15 Å. In the second O site, O is bonded in a single-bond geometry to one Nb atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one Nb and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Nb atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to one Nb and one Cl atom. The Cl–Cl bond length is 2.00 Å. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Cl atom.},
doi = {10.17188/1283194},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}