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

Title: Materials Data on Nb2Tl5S4Cl9 by Materials Project

Abstract

Nb2Tl5S4Cl9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to four equivalent S2- and four Cl1- atoms. All Nb–S bond lengths are 2.52 Å. There are two shorter (2.55 Å) and two longer (2.63 Å) Nb–Cl bond lengths. There are two inequivalent Tl+1.40+ sites. In the first Tl+1.40+ site, Tl+1.40+ is bonded in a 10-coordinate geometry to two equivalent S2- and eight Cl1- atoms. Both Tl–S bond lengths are 3.66 Å. There are a spread of Tl–Cl bond distances ranging from 3.17–3.65 Å. In the second Tl+1.40+ site, Tl+1.40+ is bonded to six Cl1- atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.20 Å) and two longer (3.61 Å) Tl–Cl bond lengths. S2- is bonded in a 10-coordinate geometry to two equivalent Nb5+ and two equivalent Tl+1.40+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb5+ and four equivalent Tl+1.40+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Nb5+ and four Tl+1.40+ atoms. In the third Cl1- site, Cl1- ismore » bonded to six Tl+1.40+ atoms to form corner-sharing ClTl6 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-555900
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; Nb2Tl5S4Cl9; Cl-Nb-S-Tl
OSTI Identifier:
1269049
DOI:
10.17188/1269049

Citation Formats

The Materials Project. Materials Data on Nb2Tl5S4Cl9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269049.
The Materials Project. Materials Data on Nb2Tl5S4Cl9 by Materials Project. United States. doi:10.17188/1269049.
The Materials Project. 2020. "Materials Data on Nb2Tl5S4Cl9 by Materials Project". United States. doi:10.17188/1269049. https://www.osti.gov/servlets/purl/1269049. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1269049,
title = {Materials Data on Nb2Tl5S4Cl9 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb2Tl5S4Cl9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to four equivalent S2- and four Cl1- atoms. All Nb–S bond lengths are 2.52 Å. There are two shorter (2.55 Å) and two longer (2.63 Å) Nb–Cl bond lengths. There are two inequivalent Tl+1.40+ sites. In the first Tl+1.40+ site, Tl+1.40+ is bonded in a 10-coordinate geometry to two equivalent S2- and eight Cl1- atoms. Both Tl–S bond lengths are 3.66 Å. There are a spread of Tl–Cl bond distances ranging from 3.17–3.65 Å. In the second Tl+1.40+ site, Tl+1.40+ is bonded to six Cl1- atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.20 Å) and two longer (3.61 Å) Tl–Cl bond lengths. S2- is bonded in a 10-coordinate geometry to two equivalent Nb5+ and two equivalent Tl+1.40+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb5+ and four equivalent Tl+1.40+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Nb5+ and four Tl+1.40+ atoms. In the third Cl1- site, Cl1- is bonded to six Tl+1.40+ atoms to form corner-sharing ClTl6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1269049},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: