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

Title: Materials Data on TaN2Cl5 by Materials Project

Abstract

(Ta2NCl10)2(N2)3 crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of six ammonia molecules and two Ta2NCl10 clusters. In each Ta2NCl10 cluster, Ta5+ is bonded to one N and five Cl1- atoms to form corner-sharing TaNCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Ta–N bond length is 2.14 Å. There are one shorter (2.32 Å) and four longer (2.35 Å) Ta–Cl bond lengths. N is bonded in a linear geometry to two equivalent Ta5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1189163
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; TaN2Cl5; Cl-N-Ta
OSTI Identifier:
1753555
DOI:
https://doi.org/10.17188/1753555

Citation Formats

The Materials Project. Materials Data on TaN2Cl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753555.
The Materials Project. Materials Data on TaN2Cl5 by Materials Project. United States. doi:https://doi.org/10.17188/1753555
The Materials Project. 2020. "Materials Data on TaN2Cl5 by Materials Project". United States. doi:https://doi.org/10.17188/1753555. https://www.osti.gov/servlets/purl/1753555. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1753555,
title = {Materials Data on TaN2Cl5 by Materials Project},
author = {The Materials Project},
abstractNote = {(Ta2NCl10)2(N2)3 crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of six ammonia molecules and two Ta2NCl10 clusters. In each Ta2NCl10 cluster, Ta5+ is bonded to one N and five Cl1- atoms to form corner-sharing TaNCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Ta–N bond length is 2.14 Å. There are one shorter (2.32 Å) and four longer (2.35 Å) Ta–Cl bond lengths. N is bonded in a linear geometry to two equivalent Ta5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.},
doi = {10.17188/1753555},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}