skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LiNb3InCl9 by Materials Project

Abstract

LiNb3InCl9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one LiNb3InCl9 cluster. Li1+ is bonded in a 1-coordinate geometry to three Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.13–2.93 Å. There are three inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded in a 3-coordinate geometry to four Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.03–2.62 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded in a 2-coordinate geometry to one Nb+2.33+ and three Cl1- atoms. The Nb–Nb bond length is 1.85 Å. There are a spread of Nb–Cl bond distances ranging from 2.14–2.42 Å. In the third Nb+2.33+ site, Nb+2.33+ is bonded in a 1-coordinate geometry to one Nb+2.33+ and three Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 1.92–2.44 Å. In1+ is bonded in a 2-coordinate geometry to two Cl1- atoms. There are one shorter (2.28 Å) and one longer (2.76 Å) In–Cl bond lengths. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nb+2.33+ atom. In the second Cl1- site, Cl1- is bonded inmore » a distorted single-bond geometry to one Nb+2.33+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Li1+, one Nb+2.33+, and one Cl1- atom. The Cl–Cl bond length is 2.06 Å. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb+2.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Li1+ and one In1+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Li1+, two Nb+2.33+, and two Cl1- atoms. The Cl–Cl bond length is 2.04 Å. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nb+2.33+ and one Cl1- atom. In the ninth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Nb+2.33+ and one In1+ atom.« less

Publication Date:
Other Number(s):
mp-570869
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; LiNb3InCl9; Cl-In-Li-Nb
OSTI Identifier:
1275950
DOI:
https://doi.org/10.17188/1275950

Citation Formats

The Materials Project. Materials Data on LiNb3InCl9 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1275950.
The Materials Project. Materials Data on LiNb3InCl9 by Materials Project. United States. doi:https://doi.org/10.17188/1275950
The Materials Project. 2014. "Materials Data on LiNb3InCl9 by Materials Project". United States. doi:https://doi.org/10.17188/1275950. https://www.osti.gov/servlets/purl/1275950. Pub date:Tue Mar 04 00:00:00 EST 2014
@article{osti_1275950,
title = {Materials Data on LiNb3InCl9 by Materials Project},
author = {The Materials Project},
abstractNote = {LiNb3InCl9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one LiNb3InCl9 cluster. Li1+ is bonded in a 1-coordinate geometry to three Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.13–2.93 Å. There are three inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded in a 3-coordinate geometry to four Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.03–2.62 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded in a 2-coordinate geometry to one Nb+2.33+ and three Cl1- atoms. The Nb–Nb bond length is 1.85 Å. There are a spread of Nb–Cl bond distances ranging from 2.14–2.42 Å. In the third Nb+2.33+ site, Nb+2.33+ is bonded in a 1-coordinate geometry to one Nb+2.33+ and three Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 1.92–2.44 Å. In1+ is bonded in a 2-coordinate geometry to two Cl1- atoms. There are one shorter (2.28 Å) and one longer (2.76 Å) In–Cl bond lengths. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nb+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb+2.33+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Li1+, one Nb+2.33+, and one Cl1- atom. The Cl–Cl bond length is 2.06 Å. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb+2.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Li1+ and one In1+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Li1+, two Nb+2.33+, and two Cl1- atoms. The Cl–Cl bond length is 2.04 Å. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nb+2.33+ and one Cl1- atom. In the ninth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Nb+2.33+ and one In1+ atom.},
doi = {10.17188/1275950},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {3}
}