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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cr(CO)6 by Materials Project

Cr(CO)6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Cr(CO)6 clusters. Cr3+ is bonded in an octahedral geometry to six C+1.50+ atoms. There is four shorter (1.92 Å) and two longer (1.93 Å) Cr–C bond length. There are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ 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+1.50+ site, C+1.50+ 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 third C+1.50+ site, C+1.50+ 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 fourth C+1.50+ site, C+1.50+ 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(CO)6 by Materials Project

Cr(CO)6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Cr(CO)6 clusters. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are one shorter (2.00 Å) and five longer (2.02 Å) Cr–O bond lengths. There are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Cr3+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Cr3+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Cr3+ and one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Cr3+ and one C+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(C7O2)3 by Materials Project

Cr(CO2)3(C)18 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve benzene molecules and two Cr(CO2)3 clusters. In each Cr(CO2)3 cluster, Cr2+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.92–2.03 Å. There are three inequivalent C+0.48+ sites. In the first C+0.48+ site, C+0.48+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. In the second C+0.48+ site, C+0.48+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the third C+0.48+ site, C+0.48+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.48+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr2+ and one C+0.48+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.48+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.48+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.48+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.48+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrC32O5 by Materials Project

CrC4O5(C)28 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight 1,3-butadiene molecules; sixteen methane molecules; eight penta-1,3-diene molecules; eight propylene molecules; and two CrC4O5 ribbons oriented in the (1, 0, 0) direction. In each CrC4O5 ribbon, Cr2+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 2.02–2.26 Å. There are four inequivalent C+0.25+ sites. In the first C+0.25+ site, C+0.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. In the second C+0.25+ site, C+0.25+ is bonded in a distorted L-shaped geometry to one C+0.25+ and one O2- atom. The C–C bond length is 1.32 Å. The C–O bond length is 2.30 Å. In the third C+0.25+ site, C+0.25+ is bonded in a single-bond geometry to one C+0.25+ and one O2- atom. The C–O bond length is 1.23 Å. In the fourth C+0.25+ site, C+0.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr2+ and two C+0.25+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.25+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.25+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.25+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(C5O2)2 by Materials Project

Cr(CO2)2(C)8 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of thirty-two methane molecules and one Cr(CO2)2 ribbon oriented in the (1, 0, 0) direction. In the Cr(CO2)2 ribbon, there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to five O2- atoms to form distorted edge-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 2.04–2.32 Å. In the second Cr2+ site, Cr2+ is bonded to five O2- atoms to form distorted edge-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 2.03–2.33 Å. There are four inequivalent C+0.60+ sites. In the first C+0.60+ site, C+0.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C+0.60+ site, C+0.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the third C+0.60+ site, C+0.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the fourth C+0.60+ site, C+0.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.60+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr2+ and one C+0.60+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.60+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.60+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.60+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.60+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr2+ and one C+0.60+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.60+ atom.

36 MATERIALS SCIENCE↗