Materials Data on K5MoC7N7O by Materials Project

Abstract

MoK5C7N7O crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one molybdenum molecule and one K5C7N7O framework. In the K5C7N7O framework, there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to one N3- and one O2- atom. The K–N bond length is 2.90 Å. The K–O bond length is 2.59 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.77–3.23 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.83–3.19 Å. The K–O bond length is 2.66 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.91–3.26 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to four N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.88–3.25 Å. The K–O bond length is 2.60 Å. There are seven inequivalent C+1.71+ sites. In the first C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixth C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the seventh C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+1.71+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+1.71+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two K1+ and one C+1.71+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+1.71+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+1.71+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C+1.71+ atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to two K1+ and one C+1.71+ atom. O2- is bonded in a trigonal non-coplanar geometry to three K1+ atoms.