Materials Data on Na2Cu(NO3)4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1723868· OSTI ID:1723868

Na2Cu(NO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.56 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (2.01 Å) Cu–O bond length. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.31 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and 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: 1723868
• Report Number(s): mp-1199156
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-N-Na-O
Na2Cu(NO3)4
crystal structure