Materials Data on NiH14C2N10(ClO3)2 by Materials Project

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

DOI:https://doi.org/10.17188/1715071· OSTI ID:1715071

NiC2N10H10(O2Cl)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four water molecules and two NiC2N10H10(O2Cl)2 clusters. In each NiC2N10H10(O2Cl)2 cluster, Ni2+ is bonded in an octahedral geometry to four N1- and two equivalent Cl1- atoms. There are two shorter (2.08 Å) and two longer (2.12 Å) Ni–N bond lengths. Both Ni–Cl bond lengths are 2.55 Å. C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are five inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted water-like geometry to one Ni2+, one N1-, and two H1+ atoms. The N–N bond length is 1.41 Å. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N1- site, N1- is bonded in a 3-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–H bond length is 1.04 Å. In the third N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N1- site, N1- is bonded in a distorted trigonal planar geometry to one Ni2+, one C4+, and one N1- atom. The N–N bond length is 1.35 Å. In the fifth N1- site, N1- is bonded in a distorted trigonal planar geometry to one N1- and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom. Cl1- is bonded in a single-bond geometry to one Ni2+ 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: 1715071
• Report Number(s): mp-1202313
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cl-H-N-Ni-O
NiH14C2N10(ClO3)2
crystal structure