Materials Data on TaH20C6N3Cl4 by Materials Project

doi:10.17188/1276293

Title: Materials Data on TaH20C6N3Cl4 by Materials Project

Full Record
Other Related Research

Abstract

TaC4H12(NCl2)2(CH3)2NH2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethylazanium molecules and four TaC4H12(NCl2)2 clusters. In each TaC4H12(NCl2)2 cluster, Ta5+ is bonded to two N3- and four Cl1- atoms to form TaN2Cl4 octahedra that share corners with four CH3N tetrahedra. There is one shorter (1.98 Å) and one longer (2.00 Å) Ta–N bond length. There are a spread of Ta–Cl bond distances ranging from 2.42–2.55 Å. There are four 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 TaN2Cl4 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 56°. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 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 TaN2Cl4 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 54°. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å)more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

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)

Contributing Org.:: MIT; UC Berkeley; Duke; U Louvain

OSTI Identifier:: 1276293

Report Number(s):: mp-571507

DOE Contract Number:: AC02-05CH11231; EDCBEE

Resource Type:: Data

Resource Relation:: Related Information: https://materialsproject.org/citing

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; crystal structure; TaH20C6N3Cl4; C-Cl-H-N-Ta

Citation Formats


                    The Materials Project. Materials Data on TaH20C6N3Cl4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276293.

Copy to clipboard


                    The Materials Project. Materials Data on TaH20C6N3Cl4 by Materials Project.  United States.  https://doi.org/10.17188/1276293

Copy to clipboard


                    The Materials Project. 2020.  
        "Materials Data on TaH20C6N3Cl4 by Materials Project".  United States.  https://doi.org/10.17188/1276293.  https://www.osti.gov/servlets/purl/1276293.

Copy to clipboard


                    
@article{osti_1276293,

  title        = {Materials Data on TaH20C6N3Cl4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TaC4H12(NCl2)2(CH3)2NH2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethylazanium molecules and four TaC4H12(NCl2)2 clusters. In each TaC4H12(NCl2)2 cluster, Ta5+ is bonded to two N3- and four Cl1- atoms to form TaN2Cl4 octahedra that share corners with four CH3N tetrahedra. There is one shorter (1.98 Å) and one longer (2.00 Å) Ta–N bond length. There are a spread of Ta–Cl bond distances ranging from 2.42–2.55 Å. There are four 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 TaN2Cl4 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 56°. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 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 TaN2Cl4 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 54°. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 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 TaN2Cl4 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 54°. The C–N bond length is 1.46 Å. There are a spread of C–H bond distances ranging from 1.09–1.11 Å. 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 TaN2Cl4 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 57°. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. There are two 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. There are twelve 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. There are four 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. 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 single-bond geometry to one Ta5+ atom.},

  doi          = {10.17188/1276293},

  url          = {https://www.osti.gov/biblio/1276293},
  journal      = {},
number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

https://doi.org/10.17188/1276293

Save / Share:

Export Metadata

Save to My Library

Similar records in OSTI.GOV collections:

Materials Data on LaP2H44C14N7(Cl2O)2 by Materials Project

Dataset

LaC14P2N7H44(OCl2)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four LaC14P2N7H44(OCl2)2 clusters. La3+ is bonded to two O2- and four Cl1- atoms to form LaCl4O2 octahedra that share corners with two PN3O tetrahedra. There are one shorter (2.42 Å) and one longer (2.44 Å) La–O bond lengths. There are a spread of La–Cl bond distances ranging from 2.76–2.91 Å. There are fourteen 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 amore »« less
https://doi.org/10.17188/1685811

View Dataset
Materials Data on SnH14C4(NCl2)2 by Materials Project

Dataset

SnC4H14(NCl2)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SnC4H14(NCl2)2 clusters. Sn4+ is bonded to two equivalent N3- and four Cl1- atoms to form SnN2Cl4 octahedra that share corners with four CH3N tetrahedra. Both Sn–N bond lengths are 2.31 Å. There are two shorter (2.44 Å) and two longer (2.47 Å) Sn–Cl bond lengths. There are two 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 SnN2Cl4 octahedra andmore »« less
https://doi.org/10.17188/1651571

View Dataset
Materials Data on TaH24C8N4Cl by Materials Project

Dataset

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.more »« less
https://doi.org/10.17188/1729290

View Dataset
Materials Data on TaSi2H36C12N4Cl by Materials Project

Dataset

TaSi2C12N4H36Cl is gamma plutonium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four TaSi2C12N4H36Cl clusters. Ta5+ is bonded to four N3- and one Cl1- atom to form TaN4Cl trigonal bipyramids that share corners with two SiC3N tetrahedra and corners with six CH3N tetrahedra. There are a spread of Ta–N bond distances ranging from 2.00–2.05 Å. The Ta–Cl bond length is 2.49 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C3- and one N3- atom to form SiC3N tetrahedra that share a cornercorner withmore »« less
https://doi.org/10.17188/1682124

View Dataset
Materials Data on UP2H36C12Br2(N3O2)2 by Materials Project

Dataset

UC12P2H36Br2(N3O2)2 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four UC12P2H36Br2(N3O2)2 clusters. U6+ is bonded to four O2- and two Br1- atoms to form distorted UBr2O4 octahedra that share corners with two equivalent PN3O tetrahedra. There are two shorter (1.81 Å) and two longer (2.33 Å) U–O bond lengths. There are one shorter (2.84 Å) and one longer (2.86 Å) U–Br bond lengths. There are six 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 onemore »« less
https://doi.org/10.17188/1723279

View Dataset

Similar Records