Materials Data on K3Mo4CSNO16 by Materials Project

Abstract

K3Mo4CNSO16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.46 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to two equivalent S2- and five O2- atoms. There are one shorter (3.35 Å) and one longer (3.57 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.62–3.38 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.12 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.50 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.32 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.33 Å. C4+ is bonded in a distorted linear geometry to one N3+ and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.61 Å. N3+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two Mo6+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ and one O2- atom. The O–O bond length is 2.24 Å. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one O2- atom. The O–O bond length is 1.24 Å. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one O2- atom. In the sixteenth O2- site, O2- is bonded in a water-like geometry to one K1+ and one O2- atom.