Materials Data on Cu2H3NO6 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1285046· OSTI ID:1285046

Cu2(OH)3NO3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two water molecules and one Cu2NHO5 sheet oriented in the (0, 0, 1) direction. In the Cu2NHO5 sheet, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.79–1.86 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.88–2.50 Å. N5+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The N–H bond length is 1.06 Å. There is one shorter (1.23 Å) and one longer (1.24 Å) N–O bond length. H1+ is bonded in a single-bond geometry to one N5+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Cu2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ 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: 1285046
• Report Number(s): mp-696795
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-H-N-O
Cu2H3NO6
crystal structure