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DOE OSTI2020

Materials Data on FeCo2(CN)6 by Materials Project

Co2Fe(CN)6 is half-Heusler-derived structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of four cobalt molecules, four iron molecules, and four Co(CN)6 clusters. In each Co(CN)6 cluster, Co2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Co–N bond lengths are 1.87 Å. C+1.83+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to one Co2+ and one C+1.83+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCu2(CN)6 by Materials Project

Cu2Fe(CN)6 is alpha Rhenium trioxide-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four cuprum molecules and one FeCu(CN)6 framework. In the FeCu(CN)6 framework, Fe2+ is bonded in an octahedral geometry to six equivalent C+2.33+ atoms. All Fe–C bond lengths are 1.88 Å. Cu1+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cu–N bond lengths are 2.04 Å. C+2.33+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Cu1+ and one C+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(CN)2 by Materials Project

Cd(CN)2 is Tungsten structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one cadmium molecule and one Cd(CN)4 cluster. In the Cd(CN)4 cluster, Cd2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Cd–N bond lengths are 2.19 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Cd2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2NaFe(CN)6 by Materials Project

Rb2Na(CN)6Fe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two iron molecules and one Rb2Na(CN)6 framework. In the Rb2Na(CN)6 framework, Rb1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Rb–N bond distances ranging from 3.06–3.65 Å. Na1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.52–2.56 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ 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 2-coordinate geometry to two equivalent Rb1+, one Na1+, and one C2+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent Rb1+, one Na1+, and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Na1+, and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2NaMn(CN)6 by Materials Project

Rb2Na(CN)6Mn crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two mangan molecules and one Rb2Na(CN)6 framework. In the Rb2Na(CN)6 framework, Rb1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Rb–N bond distances ranging from 3.06–3.69 Å. Na1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.53–2.57 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ 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 2-coordinate geometry to two equivalent Rb1+, one Na1+, and one C2+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent Rb1+, one Na1+, and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Na1+, and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2KFe(CN)6 by Materials Project

Cs2K(CN)6Fe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two iron molecules and one Cs2K(CN)6 framework. In the Cs2K(CN)6 framework, Cs1+ is bonded in a 4-coordinate geometry to seven N3- atoms. There are a spread of Cs–N bond distances ranging from 3.24–3.86 Å. K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.85–2.89 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ 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 two equivalent Cs1+, one K1+, and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one K1+, and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one K1+, and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2RbFe(CN)6 by Materials Project

Cs2Rb(CN)6Fe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two iron molecules and one Cs2Rb(CN)6 framework. In the Cs2Rb(CN)6 framework, Cs1+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 3.24–3.67 Å. Rb1+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (2.99 Å) and two longer (3.04 Å) Rb–N bond lengths. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ 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 two equivalent Cs1+, one Rb1+, and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one Cs1+, one Rb1+, and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Rb1+, and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2KCo(CN)6 by Materials Project

Cs2K(CN)6Co crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two cobalt molecules and one Cs2K(CN)6 framework. In the Cs2K(CN)6 framework, Cs1+ is bonded in a 4-coordinate geometry to seven N3- atoms. There are a spread of Cs–N bond distances ranging from 3.25–3.84 Å. K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.84–2.89 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 equivalent Cs1+, one K1+, and one C+2.33+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one K1+, and one C+2.33+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one K1+, and one C+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMnCr(CN)6 by Materials Project

CrCsMn(CN)6 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four chrom molecules and one CsMn(CN)6 framework. In the CsMn(CN)6 framework, Cs1+ is bonded in a 12-coordinate geometry to twelve equivalent N3- atoms. All Cs–N bond lengths are 3.86 Å. Mn2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Mn–N bond lengths are 2.20 Å. C2+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to two equivalent Cs1+, one Mn2+, and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CN)2 by Materials Project

Zn(CN)2 is Tungsten structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one Zn(CN)4 cluster and one zinc molecule. In the Zn(CN)4 cluster, Zn2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Zn–N bond lengths are 1.97 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Zn2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Mn(CN)6 by Materials Project

K3Mn(CN)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two manganese 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 an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.86–3.02 Å. In the second 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 2.87–3.30 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ 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 4-coordinate geometry to three K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2LiCr(CN)6 by Materials Project

Cs2LiCr(CN)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two chromium molecules and one Cs2Li(CN)6 framework. In the Cs2Li(CN)6 framework, Cs1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Cs–N bond distances ranging from 3.60–3.65 Å. Li1+ is bonded in an octahedral geometry to six N3- atoms. There are two shorter (2.23 Å) and four longer (2.25 Å) Li–N bond lengths. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ 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 distorted linear geometry to two equivalent Cs1+, one Li1+, and one C2+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to two equivalent Cs1+, one Li1+, and one C2+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Li1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Fe(CN)6 by Materials Project

K3Fe(CN)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two iron 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 4-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.89–3.29 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 2.83–3.01 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ 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 4-coordinate geometry to three K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2NaFe(CN)6 by Materials Project

Cs2Na(CN)6Fe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two iron molecules and one Cs2Na(CN)6 framework. In the Cs2Na(CN)6 framework, Cs1+ is bonded in a 3-coordinate geometry to eight N3- atoms. There are a spread of Cs–N bond distances ranging from 3.32–3.86 Å. Na1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.50–2.53 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ 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 2-coordinate geometry to two equivalent Cs1+, one Na1+, and one C2+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three equivalent Cs1+, one Na1+, and one C2+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Na1+, and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoAg3(CN)6 by Materials Project

Co(Ag(CN)2)3 crystallizes in the trigonal P-31m space group. The structure is zero-dimensional and consists of one cobalt molecule and three Ag(CN)2 clusters. In each Ag(CN)2 cluster, Ag1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ag–N bond lengths are 2.05 Å. C+2.33+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Ag1+ and one C+2.33+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CoH3(CN)6 by Materials Project

Co(H(CN)2)3 crystallizes in the trigonal P-31m space group. The structure is zero-dimensional and consists of one cobalt molecule and three H(CN)2 clusters. In each H(CN)2 cluster, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one C+2.33+ and one H1+ atom. The N–H bond length is 1.27 Å. H1+ is bonded in a linear geometry to two equivalent N3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2FeCu(CN)6 by Materials Project

K2CuFe(CN)6 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four iron molecules, eight potassium molecules, and four Cu(CN)6 clusters. In each Cu(CN)6 cluster, Cu1+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cu–N bond lengths are 2.10 Å. C2+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to one Cu1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NaCo(CN)6 by Materials Project

K2Na(CN)6Co crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two cobalt molecules and one K2Na(CN)6 framework. In the K2Na(CN)6 framework, K1+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.88–3.27 Å. Na1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.52–2.56 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 two equivalent K1+, one Na1+, and one C+2.33+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one C+2.33+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+, one Na1+, and one C+2.33+ atom.

36 MATERIALS SCIENCE↗