Materials Data on Rb5CeCu2(NO2)12 by Materials Project

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

DOI:https://doi.org/10.17188/1270620· OSTI ID:1270620

Rb5Ce(NO2)12(Cu)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional and consists of four copper molecules and one Rb5Ce(NO2)12 framework. In the Rb5Ce(NO2)12 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share faces with two equivalent CeO12 cuboctahedra and faces with six equivalent RbO12 cuboctahedra. There are six shorter (2.90 Å) and six longer (2.99 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with two equivalent CeO12 cuboctahedra, edges with four equivalent RbO12 cuboctahedra, and faces with four equivalent RbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.23–3.56 Å. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra and faces with four equivalent RbO12 cuboctahedra. All Ce–O bond lengths are 2.82 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Ce3+, 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: 1270620
• Report Number(s): mp-559047
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Cu-N-O-Rb
Rb5CeCu2(NO2)12
crystal structure