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Title: Materials Data on SnH14C4(NCl2)2 by Materials Project

Abstract

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 and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 64°. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. 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 SnN2Cl4 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 65°. The C–N bond length is 1.48 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a 1-coordinate geometry to one Sn4+, twomore » C2-, and one H1+ atom. The N–H bond length is 1.03 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.« less

Publication Date:
Other Number(s):
mp-1202197
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; SnH14C4(NCl2)2; C-Cl-H-N-Sn
OSTI Identifier:
1651571
DOI:
https://doi.org/10.17188/1651571

Citation Formats

The Materials Project. Materials Data on SnH14C4(NCl2)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1651571.
The Materials Project. Materials Data on SnH14C4(NCl2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1651571
The Materials Project. 2019. "Materials Data on SnH14C4(NCl2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1651571. https://www.osti.gov/servlets/purl/1651571. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1651571,
title = {Materials Data on SnH14C4(NCl2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {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 and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 64°. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. 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 SnN2Cl4 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 65°. The C–N bond length is 1.48 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a 1-coordinate geometry to one Sn4+, two C2-, and one H1+ atom. The N–H bond length is 1.03 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.},
doi = {10.17188/1651571},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}