Materials Data on K9CuS8(NO9)2 by Materials Project
CuK9S4(NO9)2(S)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four copper molecules, sixteen hydrogen sulfide molecules, and one K9S4(NO9)2 framework. In the K9S4(NO9)2 framework, there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (3.06 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.75 Å) and two longer (2.88 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are two shorter (2.67 Å) and two longer (2.74 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.15 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.15 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.15 Å. In the seventh K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (3.06 Å) K–O bond lengths. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.75 Å) and two longer (2.88 Å) K–O bond lengths. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom.