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Results for “Cu-N-S”

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3 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on CuS4N by Materials Project

(CuS4)2N2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four ammonia molecules and two CuS4 ribbons oriented in the (1, 0, 0) direction. In each CuS4 ribbon, Cu3+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.35 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu3+ and one S2- atom. The S–S bond length is 2.04 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Cu3+ and two S2- atoms. The S–S bond length is 2.18 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to two S2- atoms. The S–S bond length is 1.97 Å. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Cu3+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu7S4N by Materials Project

Cu7NS4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Cu+1.57+ sites. In the first Cu+1.57+ site, Cu+1.57+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.32 Å. In the second Cu+1.57+ site, Cu+1.57+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. In the third Cu+1.57+ site, Cu+1.57+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.34 Å. In the fourth Cu+1.57+ site, Cu+1.57+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.53 Å. In the fifth Cu+1.57+ site, Cu+1.57+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.21–2.87 Å. In the sixth Cu+1.57+ site, Cu+1.57+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.87 Å. In the seventh Cu+1.57+ site, Cu+1.57+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.57 Å. N3- is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of N–S bond distances ranging from 3.24–3.55 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.57+ and two equivalent N3- atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Cu+1.57+ and two equivalent N3- atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to five Cu+1.57+ and two equivalent N3- atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to seven Cu+1.57+ and two equivalent N3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4S3N by Materials Project

Cu4NS3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu+2.25+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.25 Å) and two longer (2.47 Å) Cu–S bond lengths. N3- is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All N–S bond lengths are 3.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight equivalent Cu+2.25+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cu+2.25+ and four equivalent N3- atoms.

36 MATERIALS SCIENCE↗