Materials Data on SbH12C6(N3Cl2)3 by Materials Project
(C2N3H4)2C2N3H4ClSbCl5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of eight 2,3-dihydro-1h-1,2,4-triazole molecules; four C2N3H4Cl clusters; and two SbCl5 ribbons oriented in the (1, 0, 0) direction. In each C2N3H4Cl cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.32 Å) and one longer (1.34 Å) C–N bond length. The C–H bond length is 1.09 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. The C–H bond length is 1.09 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one C4+ and one N3- atom. The N–N bond length is 1.36 Å. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one C4+, one N3-, and one H1+ atom. The N–H bond length is 1.07 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one Cl1- atom. The H–Cl bond length is 1.96 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in a distorted single-bond geometry to one H1+ atom. In each SbCl5 ribbon, Sb3- is bonded to six Cl1- atoms to form corner-sharing SbCl6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Sb–Cl bond distances ranging from 2.47–2.97 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Sb3- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the third Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Sb3- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1742945
- Report Number(s):
- mp-1204053
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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