Materials Data on Ta5N10Cl17 by Materials Project
Abstract
Ta5N10Cl17 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two equivalent N+0.80- and four Cl1- atoms to form corner-sharing TaN2Cl4 octahedra. The corner-sharing octahedral tilt angles are 27°. Both Ta–N bond lengths are 2.11 Å. There are a spread of Ta–Cl bond distances ranging from 2.30–2.48 Å. In the second Ta5+ site, Ta5+ is bonded in a 5-coordinate geometry to four equivalent N+0.80- and one Cl1- atom. All Ta–N bond lengths are 2.08 Å. The Ta–Cl bond length is 2.37 Å. There are three inequivalent N+0.80- sites. In the first N+0.80- site, N+0.80- is bonded in a distorted T-shaped geometry to three Ta5+ atoms. In the second N+0.80- site, N+0.80- is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of N–Cl bond distances ranging from 3.23–3.34 Å. In the third N+0.80- site, N+0.80- is bonded in a distorted linear geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 3.64 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ and two equivalentmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1218199
- 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; Ta5N10Cl17; Cl-N-Ta
- OSTI Identifier:
- 1708094
- DOI:
- https://doi.org/10.17188/1708094
Citation Formats
The Materials Project. Materials Data on Ta5N10Cl17 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1708094.
The Materials Project. Materials Data on Ta5N10Cl17 by Materials Project. United States. doi:https://doi.org/10.17188/1708094
The Materials Project. 2020.
"Materials Data on Ta5N10Cl17 by Materials Project". United States. doi:https://doi.org/10.17188/1708094. https://www.osti.gov/servlets/purl/1708094. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1708094,
title = {Materials Data on Ta5N10Cl17 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta5N10Cl17 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two equivalent N+0.80- and four Cl1- atoms to form corner-sharing TaN2Cl4 octahedra. The corner-sharing octahedral tilt angles are 27°. Both Ta–N bond lengths are 2.11 Å. There are a spread of Ta–Cl bond distances ranging from 2.30–2.48 Å. In the second Ta5+ site, Ta5+ is bonded in a 5-coordinate geometry to four equivalent N+0.80- and one Cl1- atom. All Ta–N bond lengths are 2.08 Å. The Ta–Cl bond length is 2.37 Å. There are three inequivalent N+0.80- sites. In the first N+0.80- site, N+0.80- is bonded in a distorted T-shaped geometry to three Ta5+ atoms. In the second N+0.80- site, N+0.80- is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of N–Cl bond distances ranging from 3.23–3.34 Å. In the third N+0.80- site, N+0.80- is bonded in a distorted linear geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 3.64 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ and two equivalent N+0.80- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ and two equivalent N+0.80- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ta5+ and three N+0.80- atoms.},
doi = {10.17188/1708094},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}