Materials Data on CoPdN5Cl5O by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1709180· OSTI ID:1709180

CoPdN3OCl5N2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four nitrogen molecules and two CoPdN3OCl5 ribbons oriented in the (0, 1, 0) direction. In each CoPdN3OCl5 ribbon, Co2+ is bonded in a distorted bent 120 degrees geometry to three N+0.20+ atoms. There are a spread of Co–N bond distances ranging from 1.70–2.00 Å. There are two inequivalent Pd4+ sites. In the first Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.32 Å) and two longer (2.33 Å) Pd–Cl bond lengths. In the second Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.35 Å) Pd–Cl bond lengths. There are three inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a bent 150 degrees geometry to one Co2+ and one O2- atom. The N–O bond length is 1.17 Å. In the second N+0.20+ site, N+0.20+ is bonded in a 3-coordinate geometry to one Co2+ and two Cl1- atoms. There is one shorter (1.70 Å) and one longer (1.91 Å) N–Cl bond length. In the third N+0.20+ site, N+0.20+ is bonded in a distorted bent 150 degrees geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.62 Å. O2- is bonded in a single-bond geometry to one N+0.20+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pd4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.20+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Pd4+ and one N+0.20+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one Pd4+ and one N+0.20+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pd4+ 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: 1709180
• Report Number(s): mp-1215057
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-Co-N-O-Pd
CoPdN5Cl5O
crystal structure