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Materials Data on Cu(HO)2 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1262260· OSTI ID:1262260
Cu(OH)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two Cu(OH)2 sheets oriented in the (0, 1, 0) direction. Cu2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.30 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cu2+ and one H1+ 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:
1262260
Report Number(s):
mp-505105
Country of Publication:
United States
Language:
English

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