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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca2Cu(CO)2 by Materials Project

Ca2Cu(CO)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to four equivalent C1- and four equivalent O2- atoms. All Ca–C bond lengths are 2.97 Å. All Ca–O bond lengths are 2.45 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. C1- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and one C1- atom. The C–C bond length is 1.26 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Cu(SCl)2 by Materials Project

Ca2Cu(SCl)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to four S2- and two equivalent Cl1- atoms to form CaS4Cl2 octahedra that share corners with six equivalent CaS4Cl2 octahedra, edges with four equivalent CaS4Cl2 octahedra, and edges with four equivalent CuS2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–S bond lengths are 2.80 Å. Both Ca–Cl bond lengths are 2.65 Å. Cu2+ is bonded to two equivalent S2- and four equivalent Cl1- atoms to form CuS2Cl4 octahedra that share corners with six equivalent CuS2Cl4 octahedra and edges with eight equivalent CaS4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–S bond lengths are 2.65 Å. All Cu–Cl bond lengths are 2.80 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a square co-planar geometry to four equivalent Ca2+ atoms. In the second S2- site, S2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form corner-sharing SCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a square co-planar geometry to two equivalent Ca2+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Cu(ClO)2 by Materials Project

Ca2CuO2Cl2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Ca–O bond lengths are 2.51 Å. There are four shorter (3.00 Å) and one longer (3.27 Å) Ca–Cl bond lengths. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 1.94 Å. Both Cu–Cl bond lengths are 2.79 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Ca2+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Cu(BrO)2 by Materials Project

Ca2CuBr2O2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ca2CuBr2O2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ca–O bond lengths are 2.50 Å. All Ca–Br bond lengths are 3.10 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- and two equivalent Br1- atoms. All Cu–O bond lengths are 1.94 Å. Both Cu–Br bond lengths are 3.01 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 5-coordinate geometry to four equivalent Ca2+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Cu(SO)2 by Materials Project

Ca2Cu(SO)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to four equivalent S+1.50- and four equivalent O2- atoms. All Ca–S bond lengths are 2.98 Å. All Ca–O bond lengths are 2.52 Å. Cu3+ is bonded in a square co-planar geometry to two equivalent S+1.50- and four equivalent O2- atoms. Both Cu–S bond lengths are 2.80 Å. All Cu–O bond lengths are 1.93 Å. S+1.50- is bonded in a 6-coordinate geometry to four equivalent Ca2+, one Cu3+, and one S+1.50- atom. The S–S bond length is 2.14 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Cu3+ atoms to form a mixture of edge, corner, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗