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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Co by Materials Project

K3Co crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two K3Co ribbons oriented in the (0, 0, 1) direction. there are two inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to two equivalent Co atoms. Both K–Co bond lengths are 4.10 Å. In the second K site, K is bonded in a 1-coordinate geometry to one Co atom. The K–Co bond length is 4.13 Å. Co is bonded in a square co-planar geometry to four K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Co(CN)6 by Materials Project

K3Co(CN)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two cobalt molecules and one K(CN)2 framework. In the K(CN)2 framework, there are two 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 2.89–3.44 Å. In the second K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.86–2.98 Å. There are three inequivalent C+2.33+ sites. In the first C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+2.33+ atom. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C+2.33+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Co(CN)6 by Materials Project

K3Co(CN)6 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional and consists of eight cobalt molecules and one K(CN)2 framework. In the K(CN)2 framework, there are seven inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.92–3.05 Å. In the second K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.69–3.03 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 2.71–3.10 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.91–3.20 Å. In the fifth 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 2.76–3.32 Å. In the sixth K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.71–3.04 Å. In the seventh 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 2.81–3.47 Å. There are twelve inequivalent C+2.33+ sites. In the first C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixth C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the seventh C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the eighth C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the ninth C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the tenth C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the eleventh C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the twelfth C+2.33+ site, C+2.33+ 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 4-coordinate geometry to three K1+ and one C+2.33+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.33+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+2.33+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.33+ atom. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C+2.33+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.33+ atom. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C+2.33+ atom. In the eighth N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C+2.33+ atom. In the ninth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.33+ atom. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one C+2.33+ atom. In the eleventh N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C+2.33+ atom. In the twelfth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Co by Materials Project

K3Co crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to eight equivalent K and four equivalent Co atoms. There are a spread of K–K bond distances ranging from 3.76–4.35 Å. There are two shorter (3.83 Å) and two longer (4.06 Å) K–Co bond lengths. Co is bonded to twelve equivalent K atoms to form a mixture of corner and face-sharing CoK12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Co by Materials Project

K3Co is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to four equivalent K and four equivalent Co atoms. All K–K bond lengths are 3.98 Å. All K–Co bond lengths are 3.98 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Co atoms to form a mixture of distorted corner, edge, and face-sharing KK8Co4 cuboctahedra. All K–Co bond lengths are 4.18 Å. Co is bonded in a distorted body-centered cubic geometry to twelve K atoms.

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 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↗
DOE OSTI2020

Materials Data on K3CO by Materials Project

OK3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one OK3 framework. In the OK3 framework, K is bonded in a linear geometry to two equivalent O atoms. Both K–O bond lengths are 2.62 Å. O is bonded to six equivalent K atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Co(NO2)6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗