Materials Data on K3Cr(CN)6 by Materials Project

Abstract

K3Cr(CN)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four chromium molecules and one K(CN)2 framework. In the K(CN)2 framework, there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.89–3.46 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.90–3.30 Å. In the third K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.83–3.09 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.90–3.29 Å. In the fifth K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.83–3.09 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.88–3.48 Å. There are twelve inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the seventh C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the eighth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the ninth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the tenth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the eleventh C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the twelfth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C2+ atom. In the sixth N3- site, N3- is bonded in a distorted tetrahedral geometry to three K1+ and one C2+ atom. In the seventh N3- site, N3- is bonded in a distorted tetrahedral geometry to three K1+ and one C2+ atom. In the eighth N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the ninth N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C2+ atom. In the tenth N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the eleventh N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C2+ atom. In the twelfth N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C2+ atom.