Materials Data on ZnH6C2(NO)4 by Materials Project

Dataset · Sat May 20 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1286236· OSTI ID:1286236

ZnC2H6(NO)4 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of one ZnC2H6(NO)4 ribbon oriented in the (0, 0, 1) direction. Zn2+ is bonded in a distorted trigonal bipyramidal geometry to two N2- and three O2- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Zn–N bond lengths. There are a spread of Zn–O bond distances ranging from 2.06–2.11 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.39 Å. There is one shorter (1.26 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.37 Å. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N2- site, N2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the third N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N2- site, N2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and one C4+ atom.

• 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: 1286236
• Report Number(s): mp-706627
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-N-O-Zn
ZnH6C2(NO)4
crystal structure