Materials Data on Cr3Co2As2(CO)20 by Materials Project

Abstract

Cr3Co2As2(CO)20 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Cr3Co2As2(CO)20 clusters. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 6-coordinate geometry to four C+1.65+ and two As3- atoms. There is three shorter (1.90 Å) and one longer (1.91 Å) Cr–C bond length. There are one shorter (2.46 Å) and one longer (2.47 Å) Cr–As bond lengths. In the second Cr3+ site, Cr3+ is bonded in a distorted octahedral geometry to five C+1.65+ and one As3- atom. There are a spread of Cr–C bond distances ranging from 1.89–1.91 Å. The Cr–As bond length is 2.50 Å. In the third Cr3+ site, Cr3+ is bonded in a distorted octahedral geometry to five C+1.65+ and one As3- atom. There are a spread of Cr–C bond distances ranging from 1.89–1.92 Å. The Cr–As bond length is 2.49 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 5-coordinate geometry to three C+1.65+ and two As3- atoms. There are a spread of Co–C bond distances ranging from 1.76–1.80 Å. There are one shorter (2.38 Å) and one longer (2.40 Å) Co–As bond lengths. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to three C+1.65+ and two As3- atoms. There are a spread of Co–C bond distances ranging from 1.75–1.80 Å. Both Co–As bond lengths are 2.40 Å. There are twenty inequivalent C+1.65+ sites. In the first C+1.65+ site, C+1.65+ 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 second C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.65+ site, C+1.65+ 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 fifth C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the eighth C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the ninth C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the tenth C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+1.65+ site, C+1.65+ 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+1.65+ site, C+1.65+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifteenth C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixteenth C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventeenth C+1.65+ site, C+1.65+ 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 eighteenth C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the nineteenth C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the twentieth C+1.65+ site, C+1.65+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to two Cr3+ and two Co2+ atoms. In the second As3- site, As3- is bonded in a 4-coordinate geometry to two Cr3+ and two Co2+ atoms. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom.