Materials Data on CoN5Cl3 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1681729· OSTI ID:1681729

CoN5Cl3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CoN5Cl3 clusters. Co2+ is bonded in a distorted bent 120 degrees geometry to five N+0.20+ atoms. There are a spread of Co–N bond distances ranging from 1.58–1.95 Å. There are four inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one Co2+ and two equivalent Cl1- atoms. Both N–Cl bond lengths are 2.42 Å. In the second N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one Co2+ atom. In the third N+0.20+ site, N+0.20+ is bonded in a water-like geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.68 Å. In the fourth N+0.20+ site, N+0.20+ is bonded in a distorted bent 120 degrees geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.67 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.20+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two N+0.20+ 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: 1681729
• Report Number(s): mp-1201305
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-Co-N
CoN5Cl3
crystal structure