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Title: Materials Data on NbSeCl3 by Materials Project

Abstract

NbSeCl3 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of one NbSeCl3 ribbon oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent Se2- and five Cl1- atoms to form a mixture of distorted edge and face-sharing NbSe2Cl5 pentagonal bipyramids. There are one shorter (2.61 Å) and one longer (2.70 Å) Nb–Se bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.37–2.62 Å. Se2- is bonded in a 9-coordinate geometry to two equivalent Nb5+ atoms. There are three 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 2-coordinate geometry to two equivalent Nb5+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms.

Publication Date:
Other Number(s):
mp-570270
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; NbSeCl3; Cl-Nb-Se
OSTI Identifier:
1275613
DOI:
10.17188/1275613

Citation Formats

The Materials Project. Materials Data on NbSeCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275613.
The Materials Project. Materials Data on NbSeCl3 by Materials Project. United States. doi:10.17188/1275613.
The Materials Project. 2020. "Materials Data on NbSeCl3 by Materials Project". United States. doi:10.17188/1275613. https://www.osti.gov/servlets/purl/1275613. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1275613,
title = {Materials Data on NbSeCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {NbSeCl3 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of one NbSeCl3 ribbon oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent Se2- and five Cl1- atoms to form a mixture of distorted edge and face-sharing NbSe2Cl5 pentagonal bipyramids. There are one shorter (2.61 Å) and one longer (2.70 Å) Nb–Se bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.37–2.62 Å. Se2- is bonded in a 9-coordinate geometry to two equivalent Nb5+ atoms. There are three 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 2-coordinate geometry to two equivalent Nb5+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms.},
doi = {10.17188/1275613},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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