Materials Data on K4Re6TeC6S7N6 by Materials Project

K4Re6C6N6TeS7 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted octahedral geometry to six N3- atoms. There are three shorter (2.91 Å) and three longer (2.92 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. Both K–N bond lengths are 2.85 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. Both K–N bond lengths are 2.85 Å. There are two inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded in a distorted rectangular see-saw-like geometry to one Te2- and three S2- atoms. The Re–Te bond length is 2.73 Å. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. In the second Re+3.67+ site, Re+3.67+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.42 Å) and two longer (2.43 Å) Re–S bond lengths. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two K1+, one C+1.33+, and one Te2- atom. The N–Te bond length is 3.97 Å. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two K1+ and one C+1.33+ atom. Te2- is bonded in a 6-coordinate geometry to three equivalent Re+3.67+ and three equivalent N3- atoms. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Re+3.67+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms.