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DOE OSTI2020

Materials Data on Rb2Hg(CN)4 by Materials Project

Rb2Hg(CN)4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six N3- atoms to form distorted edge-sharing RbN6 octahedra. There are two shorter (3.06 Å) and four longer (3.15 Å) Rb–N bond lengths. In the second Rb1+ site, Rb1+ is bonded to six equivalent N3- atoms to form distorted edge-sharing RbN6 octahedra. All Rb–N bond lengths are 3.09 Å. Hg2+ is bonded in a tetrahedral geometry to four C2+ atoms. There are three shorter (2.19 Å) and one longer (2.20 Å) Hg–C bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one Hg2+ and 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 Hg2+ and 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 Rb1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C2+ atom.

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Materials Data on Tl2Pt(CN)4 by Materials Project

PtTl2(CN)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pt2+ is bonded in a distorted octahedral geometry to two equivalent Tl1+ and four C2+ atoms. Both Pt–Tl bond lengths are 3.14 Å. All Pt–C bond lengths are 2.00 Å. Tl1+ is bonded to one Pt2+ and five N3- atoms to form a mixture of distorted edge and corner-sharing TlPtN5 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. There are a spread of Tl–N bond distances ranging from 2.80–3.03 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and 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 Pt2+ and 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 distorted single-bond geometry to two equivalent Tl1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on TlAg(CN)2 by Materials Project

AgTl(CN)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.09 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two C2+ and one N3- atom. Both Ag–C bond lengths are 2.08 Å. The Ag–N bond length is 3.10 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.08 Å. There are two 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 2.91–3.50 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Tl–N bond distances ranging from 2.82–3.08 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Ag1+, two Tl1+, and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C2+ atom.

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Materials Data on P(CN)3 by Materials Project

(CN)3P crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of forty-eight hydrogen cyanide molecules and sixteen phosphine molecules.

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Materials Data on As(CN)3 by Materials Project

As(CN)3 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of four arsenic cyanide molecules. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one As3- and one N3- atom. The C–As bond length is 1.98 Å. The C–N bond length is 1.16 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one As3- and one N3- atom. The C–As bond length is 1.97 Å. The C–N bond length is 1.17 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one As3- and one N3- atom. The C–As bond length is 1.96 Å. The C–N bond length is 1.17 Å. As3- is bonded in a distorted T-shaped geometry to three C4+ atoms. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the third N3- site, N3- is bonded in a single-bond geometry to one C4+ atom.

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Materials Data on K2Pt(CN)4 by Materials Project

K2Pt(CN)4 crystallizes in the orthorhombic Pccn 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 2.75–3.27 Å. Pt2+ is bonded in a distorted square co-planar geometry to four C2+ atoms. There is two shorter (1.98 Å) and two longer (2.00 Å) Pt–C bond length. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and 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 Pt2+ and 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 equivalent K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C2+ atom.

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Materials Data on Rb2BaPt2(CN)8 by Materials Project

Rb2BaPt2(CN)8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Rb–N bond lengths are 3.36 Å. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Ba–N bond lengths are 2.92 Å. Pt2- is bonded in a rectangular see-saw-like geometry to four equivalent C3+ atoms. All Pt–C bond lengths are 1.99 Å. C3+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Ba2+, and one C3+ atom.

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Materials Data on K3Cu(CN)4 by Materials Project

K3Cu(CN)4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.83–3.11 Å. Cu1+ is bonded in a tetrahedral geometry to four C2+ atoms. There is three shorter (1.95 Å) and one longer (1.96 Å) Cu–C bond length. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a distorted single-bond geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on KAu(CN)2 by Materials Project

KAu(CN)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent N3- atoms to form edge-sharing KN6 octahedra. There are three shorter (2.83 Å) and three longer (2.90 Å) K–N bond lengths. 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 2.85 Å. Au1- is bonded in a linear geometry to two equivalent C3+ atoms. Both Au–C bond lengths are 1.99 Å. C3+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded to three K1+ and one C3+ atom to form a mixture of distorted edge and corner-sharing NK3C tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on K2NaAg3(CN)6 by Materials Project

K2NaAg3(CN)6 is Potassium Silver Cyanide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to six N3- atoms to form KN6 octahedra that share edges with three equivalent KN6 octahedra and edges with three equivalent NaN6 octahedra. There are four shorter (2.91 Å) and two longer (2.93 Å) K–N bond lengths. Na1+ is bonded to six N3- atoms to form NaN6 octahedra that share edges with six equivalent KN6 octahedra. All Na–N bond lengths are 2.58 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.06 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.06 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and 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 distorted rectangular see-saw-like geometry to two equivalent K1+, one Na1+, and one C2+ atom. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Na1+, and one C2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on LiAlH16(CN)4 by Materials Project

LiAlH16(CN)4 is Iron carbide-derived structured and crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra, corners with four CH3N tetrahedra, and an edgeedge with one AlN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.13–2.31 Å. Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent LiN4 tetrahedra, corners with four CH3N tetrahedra, and an edgeedge with one LiN4 tetrahedra. All Al–N bond lengths are 1.89 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one LiN4 tetrahedra and a cornercorner with one AlN4 tetrahedra. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one LiN4 tetrahedra and a cornercorner with one AlN4 tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one LiN4 tetrahedra and a cornercorner with one AlN4 tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the fourth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one LiN4 tetrahedra and a cornercorner with one AlN4 tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, one Al3+, one C2-, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, one Al3+, one C2-, and one H1+ atom. The N–H bond length is 1.02 Å. In the third N3- site, N3- is bonded to one Li1+, one Al3+, one C2-, and one H1+ atom to form distorted corner-sharing NLiAlHC tetrahedra. The N–H bond length is 1.02 Å. In the fourth N3- site, N3- is bonded to one Li1+, one Al3+, one C2-, and one H1+ atom to form distorted corner-sharing NLiAlHC tetrahedra. The N–H bond length is 1.02 Å. There are sixteen 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom.

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Materials Data on Ba3Co(CN)3 by Materials Project

Ba3Co(CN)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to five equivalent N3- atoms. There are a spread of Ba–N bond distances ranging from 2.78–3.41 Å. Co1+ is bonded in a trigonal planar geometry to three equivalent C+0.67+ atoms. All Co–C bond lengths are 1.78 Å. C+0.67+ is bonded in a distorted linear geometry to one Co1+ and one N3- atom. The C–N bond length is 1.24 Å. N3- is bonded in a distorted single-bond geometry to five equivalent Ba2+ and one C+0.67+ atom.

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Materials Data on Sr3Co(CN)3 by Materials Project

Sr3Co(CN)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to four equivalent N3- atoms. There are a spread of Sr–N bond distances ranging from 2.56–3.00 Å. Co1+ is bonded in a trigonal planar geometry to three equivalent C+0.67+ atoms. All Co–C bond lengths are 1.76 Å. C+0.67+ is bonded in a distorted linear geometry to one Co1+ and one N3- atom. The C–N bond length is 1.25 Å. N3- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and one C+0.67+ atom.

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Materials Data on CsMn(CN)3 by Materials Project

CsMn(CN)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. 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 3.62 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, 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 1.95 Å. In the second Mn2+ site, Mn2+ is bonded in an octahedral geometry to six equivalent C2+ atoms. All Mn–C bond lengths are 1.92 Å. C2+ is bonded in a linear geometry to one Mn2+ and one N3- atom. The C–N bond length is 1.19 Å. N3- is bonded in a linear geometry to four equivalent Cs1+, one Mn2+, and one C2+ atom.

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Materials Data on RbB(CN)2 by Materials Project

RbB(CN)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Rb1+ is bonded in a square co-planar geometry to four equivalent N3- atoms. There are two shorter (2.90 Å) and two longer (3.04 Å) Rb–N bond lengths. B3+ is bonded in a linear geometry to two equivalent C1+ atoms. Both B–C bond lengths are 1.44 Å. C1+ is bonded in a distorted linear geometry to one B3+ and one N3- atom. The C–N bond length is 1.20 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one C1+ atom.

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Materials Data on KMn(CN)3 by Materials Project

KMn(CN)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.96–3.34 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in an octahedral geometry to six C2+ atoms. All Mn–C bond lengths are 1.91 Å. In the second Mn2+ site, Mn2+ is bonded in an octahedral geometry to six N3- atoms. There is four shorter (1.96 Å) and two longer (1.97 Å) Mn–N bond length. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one N3- atom. The C–N bond length is 1.19 Å. In the second C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one N3- atom. The C–N bond length is 1.19 Å. In the third C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one N3- atom. The C–N bond length is 1.19 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to three equivalent K1+, one Mn2+, and one C2+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Mn2+, and one C2+ atom. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Mn2+, and one C2+ atom.

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

FePt(CN)6 is alpha Rhenium trioxide-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Fe–N bond lengths are 1.89 Å. Pt2- is bonded in an octahedral geometry to six equivalent C+2.83+ atoms. All Pt–C bond lengths are 2.02 Å. C+2.83+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.16 Å. N3- is bonded in a linear geometry to one Fe3+ and one C+2.83+ atom.

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Materials Data on CdPt(CN)6 by Materials Project

PtCd(CN)6 is alpha Rhenium trioxide-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pt2- is bonded in an octahedral geometry to six equivalent C3+ atoms. All Pt–C bond lengths are 2.02 Å. Cd2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cd–N bond lengths are 2.36 Å. C3+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.16 Å. N3- is bonded in a linear geometry to one Cd2+ and one C3+ atom.

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