Materials Data on Cu2H10C6S3N4 by Materials Project

Abstract

Cu2C3(NS)3C3H7NH3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of four trimethylazanium molecules and one Cu2C3(NS)3 framework. In the Cu2C3(NS)3 framework, there are eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two N3- and two S2- atoms to form distorted edge-sharing CuS2N2 tetrahedra. Both Cu–N bond lengths are 1.90 Å. There are one shorter (2.41 Å) and one longer (2.55 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to one N3- and three S2- atoms to form distorted corner-sharing CuS3N tetrahedra. The Cu–N bond length is 1.89 Å. There are a spread of Cu–S bond distances ranging from 2.32–2.49 Å. In the third Cu1+ site, Cu1+ is bonded to one N3- and three S2- atoms to form distorted corner-sharing CuS3N tetrahedra. The Cu–N bond length is 1.89 Å. There are two shorter (2.33 Å) and one longer (2.49 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to two N3- and two S2- atoms to form distorted edge-sharing CuS2N2 tetrahedra. There is one shorter (1.91 Å) and one longer (1.92 Å) Cu–N bond length. There are one shorter (2.44 Å) and one longer (2.51 Å) Cu–S bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to two N3- and two S2- atoms to form distorted edge-sharing CuS2N2 tetrahedra. There is one shorter (1.90 Å) and one longer (1.93 Å) Cu–N bond length. There are one shorter (2.41 Å) and one longer (2.51 Å) Cu–S bond lengths. In the sixth Cu1+ site, Cu1+ is bonded to two N3- and two S2- atoms to form distorted edge-sharing CuS2N2 tetrahedra. There is one shorter (1.91 Å) and one longer (1.93 Å) Cu–N bond length. There are one shorter (2.40 Å) and one longer (2.54 Å) Cu–S bond lengths. In the seventh Cu1+ site, Cu1+ is bonded to one N3- and three S2- atoms to form distorted corner-sharing CuS3N tetrahedra. The Cu–N bond length is 1.88 Å. There are a spread of Cu–S bond distances ranging from 2.31–2.49 Å. In the eighth Cu1+ site, Cu1+ is bonded to one N3- and three S2- atoms to form distorted corner-sharing CuS3N tetrahedra. The Cu–N bond length is 1.89 Å. There are a spread of Cu–S bond distances ranging from 2.33–2.49 Å. There are twelve inequivalent C1+ sites. In the first C1+ site, C1+ 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 1.64 Å. In the second C1+ site, C1+ 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 1.64 Å. In the third C1+ site, C1+ 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 1.64 Å. In the fourth C1+ site, C1+ 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 1.64 Å. In the fifth C1+ site, C1+ 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 1.64 Å. In the sixth C1+ site, C1+ 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 1.64 Å. In the seventh C1+ site, C1+ 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 1.65 Å. In the eighth C1+ site, C1+ 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 1.64 Å. In the ninth C1+ site, C1+ 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 1.64 Å. In the tenth C1+ site, C1+ 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 1.64 Å. In the eleventh C1+ site, C1+ 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 1.65 Å. In the twelfth C1+ site, C1+ 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 1.65 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Cu1+ and one C1+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C1+ atom. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Cu1+ and one C1+ atom. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to one Cu1+ and one C1+ atom. In the fifth N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C1+ atom. In the sixth N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C1+ atom. In the seventh N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C1+ atom. In the eighth N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C1+ atom. In the ninth N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C1+ atom. In the tenth N3- site, N3- is bonded in a distorted linear geometry to one Cu1+ and one C1+ atom. In the eleventh N3- site, N3- is bonded in a distorted linear geometry to one Cu1+ and one C1+ atom. In the twelfth N3- site, N3- is bonded in a bent 150 degrees geometry to one Cu1+ and one C1+ atom. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cu1+ and one C1+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Cu1+ and one C1+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cu1+ and one C1+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Cu1+ and one C1+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cu1+ and one C1+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to one Cu1+ and one C1+ atom. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cu1+ and one C1+ atom. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Cu1+ and one C1+ atom. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Cu1+ and one C1+ atom. In the tenth S2- site, S2- is bonded in a water-like geometry to one Cu1+ and one C1+ atom. In the eleventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Cu1+ and one C1+ atom. In the twelfth S2- site, S2- is bonded in a water-like geometry to one Cu1+ and one C1+ atom.