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DOE OSTI2020

Materials Data on KH(CN2)3 by Materials Project

KH(CN2)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one KH(CN2)3 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 7-coordinate geometry to seven N+2.33- atoms. There are a spread of K–N bond distances ranging from 2.79–3.25 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+2.33- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.33- atoms. There is two shorter (1.34 Å) and one longer (1.41 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N+2.33- atoms. There is one shorter (1.20 Å) and one longer (1.27 Å) C–N bond length. There are six inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second N+2.33- site, N+2.33- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms. In the third N+2.33- site, N+2.33- is bonded in a single-bond geometry to one C4+ atom. In the fourth N+2.33- site, N+2.33- is bonded in a single-bond geometry to one C4+ atom. In the fifth N+2.33- site, N+2.33- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C4+ atom. In the sixth N+2.33- site, N+2.33- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one N+2.33- atom.

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Materials Data on B2(CN2)3 by Materials Project

B2(CN2)3 crystallizes in the trigonal R32 space group. The structure is two-dimensional and consists of three B2(CN2)3 sheets oriented in the (0, 0, 1) direction. B3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All B–N bond lengths are 1.44 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.22 Å. N3- is bonded in a bent 150 degrees geometry to one B3+ and one C4+ atom.

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Materials Data on CN2 by Materials Project

CN2 crystallizes in the tetragonal P-42_1m space group. The structure is two-dimensional and consists of one CN2 sheet oriented in the (0, 0, 1) direction. C4+ is bonded to four equivalent N2- atoms to form corner-sharing CN4 tetrahedra. All C–N bond lengths are 1.47 Å. N2- is bonded in a distorted water-like geometry to two equivalent C4+ atoms.

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Materials Data on KLaSi(CN2)4 by Materials Project

KLaSi(CN2)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.94–3.14 Å. La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.54–2.76 Å. Si4+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) Si–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.27 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.27 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one K1+, one La3+, one Si4+, and one C4+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, one La3+, and one C4+ atom. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, one La3+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to one La3+, one Si4+, and one C4+ atom.

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DOE OSTI2020

Materials Data on Lu2(CN2)3 by Materials Project

Lu2(CN2)3 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent N3- atoms to form distorted edge-sharing LuN6 pentagonal pyramids. There are three shorter (2.28 Å) and three longer (2.34 Å) Lu–N bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one C4+ atom.

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Materials Data on Sm2(CN2)3 by Materials Project

Sm2(CN2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sm–N bond distances ranging from 2.41–2.58 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.22 Å) and one longer (1.25 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one C4+ atom. In the second N3- site, N3- is bonded to three equivalent Sm3+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NSm3C tetrahedra. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one C4+ atom.

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Materials Data on Yb2(CN2)3 by Materials Project

Yb2(CN2)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent N3- atoms to form edge-sharing YbN6 octahedra. There are three shorter (2.41 Å) and three longer (2.43 Å) Yb–N bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one C4+ atom.

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Materials Data on Ba3Na2(CN2)4 by Materials Project

Ba3Na2(CN2)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six N3- atoms to form face-sharing NaN6 octahedra. There are a spread of Na–N bond distances ranging from 2.46–2.74 Å. In the second Na1+ site, Na1+ is bonded to six N3- atoms to form face-sharing NaN6 octahedra. There are a spread of Na–N bond distances ranging from 2.50–2.72 Å. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.72–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.86–3.13 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.71–3.06 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. In the fifth C4+ site, C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two Na1+, two Ba2+, and one C4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two Na1+, three Ba2+, and one C4+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three Ba2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to three Ba2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to two Na1+, two Ba2+, and one C4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to two Na1+, three Ba2+, and one C4+ atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to two Na1+, three Ba2+, and one C4+ atom. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to two Na1+, three Ba2+, and one C4+ atom.

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Materials Data on B2(CN2)3 by Materials Project

B2(CN2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.44–1.49 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.40–1.45 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted see-saw-like geometry to four N3- atoms. There are a spread of C–N bond distances ranging from 1.46–1.54 Å. In the second C4+ site, C4+ is bonded to four N3- atoms to form corner-sharing CN4 tetrahedra. There are a spread of C–N bond distances ranging from 1.45–1.61 Å. In the third C4+ site, C4+ is bonded to four N3- atoms to form corner-sharing CN4 tetrahedra. There are a spread of C–N bond distances ranging from 1.45–1.62 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one B3+ and two C4+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one B3+ and two C4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one B3+ and two C4+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one B3+ and two equivalent C4+ atoms. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to one B3+ and two C4+ atoms. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to one B3+ and two equivalent C4+ atoms.

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Materials Data on CN2 by Materials Project

CN2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. C4+ is bonded to four equivalent N2- atoms to form corner-sharing CN4 tetrahedra. All C–N bond lengths are 1.49 Å. N2- is bonded in a distorted trigonal planar geometry to two equivalent C4+ and one N2- atom. The N–N bond length is 1.34 Å.

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Materials Data on CN2 by Materials Project

CN2 is Hittorf-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two CN sheets oriented in the (0, 0, 1) direction and one N2 sheet oriented in the (0, 0, 1) direction. In each CN sheet, C4+ is bonded in a trigonal non-coplanar geometry to three equivalent N2- atoms. All C–N bond lengths are 1.46 Å. N2- is bonded in a trigonal non-coplanar geometry to three equivalent C4+ atoms. In the N2 sheet, N2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent N2- atoms. All N–N bond lengths are 1.54 Å.

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Materials Data on LiLa(CN2)2 by Materials Project

LiLa(CN2)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form corner-sharing LiN4 tetrahedra. There are one shorter (2.09 Å) and three longer (2.12 Å) Li–N bond lengths. La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.59–2.71 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+, two equivalent La3+, and one C4+ atom to form distorted corner-sharing NLiLa2C trigonal pyramids. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent La3+ and one C4+ atom. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Li1+, one La3+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, two equivalent La3+, and one C4+ atom.

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Materials Data on CN2 by Materials Project

CN2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. C4+ is bonded to four equivalent N2- atoms to form corner-sharing CN4 tetrahedra. All C–N bond lengths are 1.48 Å. N2- is bonded in a distorted trigonal planar geometry to two equivalent C4+ and one N2- atom. The N–N bond length is 1.36 Å.

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Materials Data on Ba2LiAl(CN2)4 by Materials Project

LiBa2Al(CN2)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.07–2.14 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.92–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.83–3.13 Å. Al3+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Al–N bond length. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.22 Å) and one longer (1.26 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.26 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.22 Å) and one longer (1.26 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.22 Å) and one longer (1.26 Å) C–N bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Al3+, and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Al3+, and one C4+ atom. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Al3+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Al3+, and one C4+ atom. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, two Ba2+, and one C4+ atom. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Ba2+, and one C4+ atom. In the seventh N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, two Ba2+, and one C4+ atom. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, two Ba2+, and one C4+ atom.

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Materials Data on CoH9(CN2)3 by Materials Project

CoCo(NH3)6(CN)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three azane;cobalt molecules, three cobalt molecules, and eighteen hydrogen cyanide molecules.

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Materials Data on CrCoH18(CN2)6 by Materials Project

CrCo(NH3)6(CN)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three azane;cobalt molecules, three chrom molecules, and eighteen hydrogen cyanide molecules.

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Materials Data on Si(CN2)2 by Materials Project

SiC2N4 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Si4+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Si–N bond lengths are 1.69 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.21 Å. N3- is bonded in a linear geometry to one Si4+ and one C4+ atom.

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Materials Data on CrH9(CN2)3 by Materials Project

CrCr(NH3)6(CN)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three chromium molecules, eighteen hydrogen cyanide molecules, and three Cr(NH3)6 clusters. In each Cr(NH3)6 cluster, Cr3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cr–N bond lengths are 2.11 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

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