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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuCSN by Materials Project

CuSCN crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cu1+ is bonded to one N3- and three equivalent S2- atoms to form corner-sharing CuS3N tetrahedra. The Cu–N bond length is 1.90 Å. There are a spread of Cu–S bond distances ranging from 2.34–2.37 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. N3- is bonded in a linear geometry to one Cu1+ and one C4+ atom. S2- is bonded to three equivalent Cu1+ and one C4+ atom to form corner-sharing SCu3C tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuCSN by Materials Project

CuSCN crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cu1+ is bonded to one N3- and three equivalent S2- atoms to form corner-sharing CuS3N tetrahedra. The Cu–N bond length is 1.89 Å. All Cu–S bond lengths are 2.34 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. N3- is bonded in a linear geometry to one Cu1+ and one C4+ atom. S2- is bonded to three equivalent Cu1+ and one C4+ atom to form corner-sharing SCu3C tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuCSN by Materials Project

CuSCN crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to one N3- and three equivalent S2- atoms to form corner-sharing CuS3N tetrahedra. The Cu–N bond length is 1.91 Å. All Cu–S bond lengths are 2.34 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.67 Å. N3- is bonded in a linear geometry to one Cu1+ and one C4+ atom. S2- is bonded to three equivalent Cu1+ and one C4+ atom to form corner-sharing SCu3C tetrahedra.

36 MATERIALS SCIENCE↗