Materials Data on K3CrC5N6O by Materials Project

Abstract

CrK6CrC10(N6O)2 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional and consists of two chromium molecules and one K6CrC10(N6O)2 framework. In the K6CrC10(N6O)2 framework, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in an octahedral geometry to four N3- and two equivalent O2- atoms. All K–N bond lengths are 3.10 Å. Both K–O bond lengths are 2.90 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 2.87–3.27 Å. In the third K1+ site, K1+ is bonded in a distorted octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.78–3.15 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.85–3.24 Å. There are one shorter (3.01 Å) and one longer (3.02 Å) K–O bond lengths. Cr3+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cr–N bond lengths are 1.83 Å. There are five inequivalent C+2.80+ sites. In the first C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fifth C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+2.80+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cr3+ and one O2- atom. The N–O bond length is 1.23 Å. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+2.80+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C+2.80+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.80+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.80+ atom. O2- is bonded to three K1+ and one N3- atom to form distorted corner-sharing OK3N tetrahedra.