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DOE OSTI2020

Materials Data on Cs2ZnFe(CN)6 by Materials Project

FeCs2Zn(CN)6 crystallizes in the cubic P4_232 space group. The structure is three-dimensional and consists of four iron molecules and one Cs2Zn(CN)6 framework. In the Cs2Zn(CN)6 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent N3- atoms to form distorted CsN12 cuboctahedra that share corners with twelve CsN12 cuboctahedra, faces with six CsN12 cuboctahedra, and faces with four equivalent ZnN6 octahedra. There are a spread of Cs–N bond distances ranging from 3.71–3.74 Å. In the second Cs1+ site, Cs1+ is bonded to twelve equivalent N3- atoms to form distorted CsN12 cuboctahedra that share corners with twelve equivalent CsN12 cuboctahedra, faces with six equivalent CsN12 cuboctahedra, and faces with four equivalent ZnN6 octahedra. All Cs–N bond lengths are 3.73 Å. Zn2+ is bonded to six equivalent N3- atoms to form ZnN6 octahedra that share faces with eight CsN12 cuboctahedra. All Zn–N bond lengths are 2.16 Å. C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to four Cs1+, one Zn2+, and one C+1.83+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2FeNi(CN)6 by Materials Project

Cs2Ni(CN)6Fe crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iron molecules and one Cs2Ni(CN)6 framework. In the Cs2Ni(CN)6 framework, Cs1+ is bonded to twelve equivalent N3- atoms to form distorted CsN12 cuboctahedra that share corners with twelve equivalent CsN12 cuboctahedra, faces with six equivalent CsN12 cuboctahedra, and faces with four equivalent NiN6 octahedra. All Cs–N bond lengths are 3.66 Å. Ni2+ is bonded to six equivalent N3- atoms to form NiN6 octahedra that share faces with eight equivalent CsN12 cuboctahedra. All Ni–N bond lengths are 2.06 Å. C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to four equivalent Cs1+, one Ni2+, and one C+1.83+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on NaB(CN)4 by Materials Project

Na(CN)4B is Zintl Phase structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight boron molecules and eight Na(CN)4 clusters. In each Na(CN)4 cluster, Na1+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Na–N bond lengths are 2.39 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. N3- is bonded in a linear geometry to one Na1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KB(CN)4 by Materials Project

K(CN)4B crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional and consists of four boron molecules and one K(CN)4 framework. In the K(CN)4 framework, K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent N3- atoms. There are four shorter (2.95 Å) and four longer (3.24 Å) K–N bond lengths. 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 1-coordinate geometry to two equivalent K1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2LiIr(CN)6 by Materials Project

Cs2Li(CN)6Ir crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iridium molecules and one Cs2Li(CN)6 framework. In the Cs2Li(CN)6 framework, Cs1+ is bonded in a 12-coordinate geometry to twelve equivalent N3- atoms. All Cs–N bond lengths are 3.87 Å. Li1+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Li–N bond lengths are 2.23 Å. C+1.67+ 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 four equivalent Cs1+, one Li1+, and one C+1.67+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on K2Zn(CN)4 by Materials Project

K2Zn(CN)4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional and consists of one K(CN)2 framework and twelve zinc molecules. In the K(CN)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six N3- atoms to form distorted edge-sharing KN6 pentagonal pyramids. There are a spread of K–N bond distances ranging from 2.87–3.02 Å. In the second K1+ site, K1+ is bonded to six equivalent N3- atoms to form edge-sharing KN6 octahedra. All K–N bond lengths are 2.86 Å. There are two 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 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C2+ atom. In the second N3- site, N3- is bonded to three equivalent K1+ and one C2+ atom to form distorted corner-sharing NK3C tetrahedra.

36 MATERIALS SCIENCE↗
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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.

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Materials Data on K3Fe(CN)6 by Materials Project

K3Fe(CN)6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of four 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 an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.76–2.97 Å. In the second 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 2.84–3.24 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↗
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Materials Data on Cs2KMn(CN)6 by Materials Project

Cs2K(CN)6Mn crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two manganese 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 3.21–3.85 Å. K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.78–2.82 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 two equivalent Cs1+, one K1+, and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one K1+, and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2MnFe(CN)6 by Materials Project

Cs2Mn(CN)6Fe crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iron molecules and one Cs2Mn(CN)6 framework. In the Cs2Mn(CN)6 framework, Cs1+ is bonded to twelve equivalent N3- atoms to form distorted CsN12 cuboctahedra that share corners with twelve equivalent CsN12 cuboctahedra, faces with six equivalent CsN12 cuboctahedra, and faces with four equivalent MnN6 octahedra. All Cs–N bond lengths are 3.60 Å. Mn2+ is bonded to six equivalent N3- atoms to form MnN6 octahedra that share faces with eight equivalent CsN12 cuboctahedra. All Mn–N bond lengths are 1.96 Å. C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to four equivalent Cs1+, one Mn2+, and one C+1.83+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Zn(CN)4 by Materials Project

K2Zn(CN)4 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of one K(CN)2 framework and eight zinc molecules. In the K(CN)2 framework, K1+ is bonded to six equivalent N3- atoms to form edge-sharing KN6 octahedra. All K–N bond lengths are 2.94 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 to three equivalent K1+ and one C2+ atom to form a mixture of distorted corner and edge-sharing NK3C tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on K3Cr(CN)6 by Materials Project

K3Cr(CN)6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of four chromium 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 2.84–3.34 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 2.79–3.03 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 distorted single-bond geometry to three K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4Mo(CN)8 by Materials Project

Mo(Tl(CN)2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight molybdenum(6+) molecules and one Tl(CN)2 framework. In the Tl(CN)2 framework, there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Tl–N bond distances ranging from 2.77–3.54 Å. In the second Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to eight N3- atoms. There are a spread of Tl–N bond distances ranging from 2.79–3.56 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Tl–N bond distances ranging from 2.87–3.38 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Tl–N bond distances ranging from 2.76–3.34 Å. There are eight inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the seventh C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the eighth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C+1.75+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three Tl1+ and one C+1.75+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to three Tl1+ and one C+1.75+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom. In the eighth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Tl4Fe(CN)6 by Materials Project

Fe(Tl2(CN)3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two iron molecules and one Tl2(CN)3 framework. In the Tl2(CN)3 framework, there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of Tl–N bond distances ranging from 2.84–3.50 Å. In the second Tl1+ site, Tl1+ is bonded to six N3- atoms to form distorted edge-sharing TlN6 octahedra. There are a spread of Tl–N bond distances ranging from 2.91–3.18 Å. In the third Tl1+ site, Tl1+ is bonded to six N3- atoms to form distorted edge-sharing TlN6 octahedra. There are a spread of Tl–N bond distances ranging from 2.92–3.32 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Tl–N bond distances ranging from 2.83–3.61 Å. There are six inequivalent C+1.83+ sites. In the first C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the second C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the third C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the fourth C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the fifth C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the sixth C+1.83+ site, C+1.83+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.83+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to four Tl1+ and one C+1.83+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.83+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.83+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.83+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C+1.83+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2NaCo(CN)6 by Materials Project

Cs2NaCo(CN)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two cobalt 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 3.30–3.87 Å. Na1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.46–2.49 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 2-coordinate geometry to three equivalent Cs1+, one Na1+, and one C+2.33+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Na1+, and one C+2.33+ atom. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three equivalent Cs1+, one Na1+, and one C+2.33+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on HgB(CN)4 by Materials Project

BHg(CN)3CN crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of eight boron molecules, eight hydrogen cyanide molecules, and eight Hg(CN)3 clusters. In each Hg(CN)3 cluster, Hg1+ is bonded in a 4-coordinate geometry to three N3- atoms. There are one shorter (2.39 Å) and two longer (2.40 Å) Hg–N bond lengths. There are two 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 1.16 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Hg1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Hg1+ and one C2+ 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 Cs2LiMn(CN)6 by Materials Project

Cs2Li(CN)6Mn crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four manganese molecules and one Cs2Li(CN)6 framework. In the Cs2Li(CN)6 framework, Cs1+ is bonded to twelve equivalent N3- atoms to form distorted CsN12 cuboctahedra that share corners with twelve equivalent CsN12 cuboctahedra, faces with six equivalent CsN12 cuboctahedra, and faces with four equivalent LiN6 octahedra. All Cs–N bond lengths are 3.82 Å. Li1+ is bonded to six equivalent N3- atoms to form LiN6 octahedra that share faces with eight equivalent CsN12 cuboctahedra. All Li–N bond lengths are 2.23 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to four equivalent Cs1+, one Li1+, and one C2+ atom.

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