Materials Data on KCr2H(CO)10 by Materials Project

Abstract

KCr2H(CO)10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 2.74–3.14 Å. In the second 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 2.96–3.37 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a square pyramidal geometry to five C+1.20+ atoms. There are a spread of Cr–C bond distances ranging from 1.86–1.91 Å. In the second Cr3+ site, Cr3+ is bonded in a 1-coordinate geometry to four C+1.20+ and one O2- atom. There are a spread of Cr–C bond distances ranging from 1.87–1.99 Å. The Cr–O bond length is 1.71 Å. In the third Cr3+ site, Cr3+ is bonded to five C+1.20+ and one H1+ atom to form corner-sharing CrHC5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cr–C bond distances ranging from 1.86–1.91 Å. The Cr–H bond length is 1.74 Å. In the fourth Cr3+ site, Cr3+ is bonded to five C+1.20+ and one H1+ atom to form corner-sharing CrHC5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cr–C bond distances ranging from 1.86–1.92 Å. The Cr–H bond length is 1.77 Å. There are twenty inequivalent C+1.20+ sites. In the first C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.18 Å. In the second C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.20+ site, C+1.20+ is bonded in an L-shaped geometry to one H1+ and one O2- atom. The C–H bond length is 1.13 Å. The C–O bond length is 1.71 Å. In the ninth C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.20+ site, C+1.20+ is bonded in a distorted single-bond geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the eleventh C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.22 Å. In the thirteenth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourteenth C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the fifteenth C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the sixteenth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the seventeenth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighteenth C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the nineteenth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the twentieth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20+ atom. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent Cr3+ atoms. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent Cr3+ atoms. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C+1.20+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C+1.20+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+1.20+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C+1.20+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to two C+1.20+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C+1.20+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C+1.20+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.20+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom.