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Title: Materials Data on TaH24C8N4Cl by Materials Project

Abstract

TaC8N4H24Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four TaC8N4H24Cl clusters. Ta5+ is bonded to four N3- and one Cl1- atom to form TaN4Cl trigonal bipyramids that share corners with eight CH3N tetrahedra. There are a spread of Ta–N bond distances ranging from 1.99–2.04 Å. The Ta–Cl bond length is 2.50 Å. There are eight inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one TaN4Cl trigonal bipyramid. The C–N bond length is 1.46 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one TaN4Cl trigonal bipyramid. The C–N bond length is 1.45 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercornermore » with one CH3N tetrahedra and a cornercorner with one TaN4Cl trigonal bipyramid. The C–N bond length is 1.45 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fourth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one TaN4Cl trigonal bipyramid. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.11 Å) C–H bond length. In the fifth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one TaN4Cl trigonal bipyramid. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.11 Å) C–H bond length. In the sixth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one TaN4Cl trigonal bipyramid. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.11 Å) C–H bond length. In the seventh C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one TaN4Cl trigonal bipyramid. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.11 Å) C–H bond length. In the eighth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one TaN4Cl trigonal bipyramid. The C–N bond length is 1.46 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Ta5+ and two C2- atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Ta5+ and two C2- atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to one Ta5+ and two C2- atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Ta5+ and two C2- atoms. There are twenty-three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Cl1- is bonded in a single-bond geometry to one Ta5+ atom.« less

Publication Date:
Other Number(s):
mp-1198272
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; TaH24C8N4Cl; C-Cl-H-N-Ta
OSTI Identifier:
1729290
DOI:
https://doi.org/10.17188/1729290

Citation Formats

The Materials Project. Materials Data on TaH24C8N4Cl by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1729290.
The Materials Project. Materials Data on TaH24C8N4Cl by Materials Project. United States. doi:https://doi.org/10.17188/1729290
The Materials Project. 2019. "Materials Data on TaH24C8N4Cl by Materials Project". United States. doi:https://doi.org/10.17188/1729290. https://www.osti.gov/servlets/purl/1729290. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1729290,
title = {Materials Data on TaH24C8N4Cl by Materials Project},
author = {The Materials Project},
abstractNote = {TaC8N4H24Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four TaC8N4H24Cl clusters. Ta5+ is bonded to four N3- and one Cl1- atom to form TaN4Cl trigonal bipyramids that share corners with eight CH3N tetrahedra. There are a spread of Ta–N bond distances ranging from 1.99–2.04 Å. The Ta–Cl bond length is 2.50 Å. There are eight inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one TaN4Cl trigonal bipyramid. The C–N bond length is 1.46 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one TaN4Cl trigonal bipyramid. The C–N bond length is 1.45 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one TaN4Cl trigonal bipyramid. The C–N bond length is 1.45 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fourth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one TaN4Cl trigonal bipyramid. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.11 Å) C–H bond length. In the fifth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one TaN4Cl trigonal bipyramid. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.11 Å) C–H bond length. In the sixth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one TaN4Cl trigonal bipyramid. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.11 Å) C–H bond length. In the seventh C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one TaN4Cl trigonal bipyramid. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.11 Å) C–H bond length. In the eighth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one TaN4Cl trigonal bipyramid. The C–N bond length is 1.46 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Ta5+ and two C2- atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Ta5+ and two C2- atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to one Ta5+ and two C2- atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Ta5+ and two C2- atoms. There are twenty-three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Cl1- is bonded in a single-bond geometry to one Ta5+ atom.},
doi = {10.17188/1729290},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}