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Title: Materials Data on Rb3CuO2 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1202668· OSTI ID:1202668

Rb3CuO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–2.97 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.10 Å. In the third Rb1+ site, Rb1+ is bonded to four O2- atoms to form corner-sharing RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.86–2.99 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.82 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Cu1+ atom.

Research Organization:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Contributing Organization:
MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231; EDCBEE
OSTI ID:
1202668
Report Number(s):
mp-28568
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English

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