Materials Data on Cs2CuPb(NO2)6 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1194940· OSTI ID:1194940

Cs2PbCu(NO2)6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four copper molecules and one Cs2Pb(NO2)6 framework. In the Cs2Pb(NO2)6 framework, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra and faces with four equivalent PbO12 cuboctahedra. There are a spread of Cs–O bond distances ranging from 3.24–3.29 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share faces with eight equivalent CsO12 cuboctahedra. There are eight shorter (2.88 Å) and four longer (2.91 Å) Pb–O bond lengths. There are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+, one Pb2+, and one N3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+, one Pb2+, and one N3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+, one Pb2+, and one N3+ 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: 1194940
• Report Number(s): mp-19732
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-Cu-N-O-Pb
Cs2CuPb(NO2)6
crystal structure