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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KCo(CO)4 by Materials Project

KCo(CO)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.26 Å. In the second K1+ site, K1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.14 Å. In the third K1+ site, K1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.21 Å. In the fourth K1+ site, K1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.25 Å. There are four inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a tetrahedral geometry to four C+1.50+ atoms. There are a spread of Co–C bond distances ranging from 1.73–1.75 Å. In the second Co1+ site, Co1+ is bonded in a tetrahedral geometry to four C+1.50+ atoms. There is three shorter (1.74 Å) and one longer (1.75 Å) Co–C bond length. In the third Co1+ site, Co1+ is bonded in a tetrahedral geometry to four C+1.50+ atoms. There is three shorter (1.74 Å) and one longer (1.75 Å) Co–C bond length. In the fourth Co1+ site, Co1+ is bonded in a tetrahedral geometry to four C+1.50+ atoms. There is three shorter (1.74 Å) and one longer (1.75 Å) Co–C bond length. There are sixteen inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. In the second C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. In the sixth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the eighth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the ninth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. In the tenth C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. In the eleventh C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the twelfth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. In the thirteenth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourteenth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. In the fifteenth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. In the sixteenth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one C+1.50+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one C+1.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.50+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one C+1.50+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.50+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.50+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+1.50+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one C+1.50+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one C+1.50+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+1.50+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+1.50+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Co(C3O7)2 by Materials Project

K3Co(C3O7)2 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.03 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.24 Å. In the third 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 2.73–3.09 Å. In the fourth 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 2.74–3.06 Å. Co1+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.91 Å) and two longer (1.92 Å) Co–O bond length. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to two K1+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two equivalent K1+ atoms. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent K1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Co1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co1+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Co1+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Co1+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co1+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Co1+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCo(CO)4 by Materials Project

KCo(CO)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.28 Å. Co1+ is bonded in a tetrahedral geometry to four C+1.50+ atoms. There is two shorter (1.74 Å) and two longer (1.75 Å) Co–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 linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. In the second C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Co(C3O7)2 by Materials Project

K3Co(C3O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.16 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 2.78–3.25 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.23 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.98 Å. Co1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.91–1.93 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and one O2- atom. The O–O bond length is 1.23 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one O2- atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Co1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Co1+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Co1+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Co1+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Co1+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom.

36 MATERIALS SCIENCE↗