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Title: Materials Data on CuH6BrN2 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1311346· OSTI ID:1311346

Cu(NH3)2Br crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and four Cu(NH3)2 clusters. In each Cu(NH3)2 cluster, Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.91 Å. N3- is bonded to one Cu1+ and three H1+ atoms to form distorted corner-sharing NCuH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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:
1311346
Report Number(s):
mp-866097
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English

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