Materials Data on K2Re3CS5N by Materials Project

K2Re3CNS5 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to two equivalent N3- and three S2- atoms to form distorted KS3N2 trigonal bipyramids that share corners with six equivalent ReS5 square pyramids and corners with two equivalent KS3N2 trigonal bipyramids. Both K–N bond lengths are 2.98 Å. There are one shorter (3.14 Å) and two longer (3.30 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to two equivalent N3- and three S2- atoms. There are one shorter (2.91 Å) and one longer (3.03 Å) K–N bond lengths. There are one shorter (3.01 Å) and two longer (3.45 Å) K–S bond lengths. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Re–S bond distances ranging from 2.39–2.44 Å. In the second Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one ReS5 square pyramid, corners with three equivalent KS3N2 trigonal bipyramids, and edges with two equivalent ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.47 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Re3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three K1+ and two equivalent Re3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Re3+ atoms.