Materials Data on H4C2N3Cl by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1685113· OSTI ID:1685113

C2N3H4Cl crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four C2N3H4Cl ribbons oriented in the (1, 1, 0) direction. there are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.31 Å) and one longer (1.37 Å) C–N bond length. The C–H bond length is 1.09 Å. In the second C3+ site, C3+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.33 Å) and one longer (1.35 Å) C–N bond length. The C–H bond length is 1.09 Å. In the third C3+ site, C3+ 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. In the fourth C3+ site, C3+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–H bond length is 1.09 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one C3+ and one N3- atom. The N–N bond length is 1.36 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C3+ and one H1+ atom. The N–H bond length is 1.07 Å. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one C3+, one N3-, and one H1+ atom. The N–H bond length is 1.07 Å. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to one C3+, one N3-, and one H1+ atom. The N–N bond length is 1.36 Å. The N–H bond length is 1.05 Å. In the fifth N3- site, N3- is bonded in a distorted water-like geometry to one C3+ and one N3- atom. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to two C3+ and one H1+ atom. The N–H bond length is 1.06 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.09 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.05 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 1.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one Cl1- atom. The H–Cl bond length is 1.95 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two H1+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two H1+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1685113
• Report Number(s): mp-1205005
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cl-H-N
H4C2N3Cl
crystal structure