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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuCO3 by Materials Project

CuCO3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.22 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.33 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(CO)4 by Materials Project

Cu(CO)4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Cu(CO)4 ribbons oriented in the (0, 0, 1) direction. Cu2+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.50 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuCO3 by Materials Project

CuCO3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.09 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.08 Å. In the third Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.08 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(CO4)2 by Materials Project

Cu3(CO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.92 Å) Cu–O bond length. In the second Cu+2.67+ site, Cu+2.67+ 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 1.87–2.52 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.67+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu+2.67+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2CO5 by Materials Project

Cu2CO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Cu–O bond distances ranging from 1.86–2.48 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Cu–O bond distances ranging from 1.91–2.33 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.33 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu3+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cu3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cu3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cu3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu3+ atoms.

36 MATERIALS SCIENCE↗