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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu(NO3)2 by Materials Project

Cu(NO3)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.40 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second 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 1.24–1.29 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one N5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(NO3)2 by Materials Project

Cu(NO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.70 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Cu–O bond lengths. There are three 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 1.22–1.31 Å. In the second 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 1.22–1.32 Å. In the third 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 1.23–1.29 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Cu2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Cu2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu8NO11 by Materials Project

Cu8NO11 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are five inequivalent Cu+2.12+ sites. In the first Cu+2.12+ site, Cu+2.12+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four CuO6 octahedra, corners with four equivalent CuO5 square pyramids, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are four shorter (2.01 Å) and two longer (2.65 Å) Cu–O bond lengths. In the second Cu+2.12+ site, Cu+2.12+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three CuO6 octahedra, corners with two equivalent CuO5 square pyramids, edges with two equivalent CuO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Cu–O bond distances ranging from 1.99–2.61 Å. In the third Cu+2.12+ site, Cu+2.12+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. In the fourth Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with six CuO6 octahedra, a cornercorner with one CuO5 square pyramid, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Cu–O bond distances ranging from 1.96–2.57 Å. In the fifth Cu+2.12+ site, Cu+2.12+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+2.12+ atoms to form a mixture of distorted corner and edge-sharing OCu4 trigonal pyramids. In the second O2- site, O2- is bonded to four Cu+2.12+ atoms to form a mixture of distorted corner and edge-sharing OCu4 trigonal pyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Cu+2.12+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cu+2.12+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2NO6 by Materials Project

Cu2NO6 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Cu2NO6 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.51 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.38 Å. N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.24 Å) and one longer (1.30 Å) N–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to three Cu atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Cu and one N atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the sixth O site, O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(NO)3 by Materials Project

CuN3O3 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of two copper, diamminebis(nitrato-kappao)- molecules and two copper;azanide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(N2O3)2 by Materials Project

Cu(N2O3)2 is Protactinium structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four copper, diamminebis(nitrato-kappao)- molecules. Cu2+ is bonded in a distorted linear geometry to two equivalent N+2.50+ and two equivalent O2- atoms. Both Cu–N bond lengths are 1.93 Å. Both Cu–O bond lengths are 1.89 Å. There are two inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a distorted single-bond geometry to one Cu2+ atom. In the second N+2.50+ site, N+2.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+2.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one N+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(N3O2)2 by Materials Project

CuN4(NO2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four nitrous acid molecules and two CuN4 clusters. In each CuN4 cluster, Cu2+ is bonded in a square co-planar geometry to four equivalent N1+ atoms. All Cu–N bond lengths are 1.83 Å. N1+ is bonded in a single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗