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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnH8C2(SN3)2 by Materials Project

ZnC2H8(N3S)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ZnC2H8(N3S)2 clusters. Zn2+ is bonded in an octahedral geometry to six N+2.33- atoms. There are a spread of Zn–N bond distances ranging from 2.13–2.34 Å. C4+ is bonded in a distorted linear geometry to one N+2.33- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. There are three inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted linear geometry to one Zn2+ and one C4+ atom. In the second N+2.33- site, N+2.33- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+2.33- site, N+2.33- is bonded in a water-like geometry to one Zn2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. S2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH2C4(S3N2)2 by Materials Project

ZnC4H2(N2S3)2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two ZnC4H2(N2S3)2 sheets oriented in the (0, 1, 0) direction. Zn2+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.36 Å) and two longer (2.40 Å) Zn–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one N2- and two S2- atoms. The C–N bond length is 1.34 Å. There is one shorter (1.70 Å) and one longer (1.73 Å) C–S bond length. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one N2- and two S2- atoms. The C–N bond length is 1.32 Å. There is one shorter (1.72 Å) and one longer (1.76 Å) C–S bond length. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N2- site, N2- is bonded in a distorted single-bond geometry to one C4+ atom. H1+ is bonded in a single-bond geometry to one N2- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one C4+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Zn2+ and one C4+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to two C4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH12C6(S2N)2 by Materials Project

ZnC6H12(NS2)2 is Magnesium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ZnC6H12(NS2)2 clusters. Zn2+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are a spread of Zn–S bond distances ranging from 2.32–2.43 Å. There are six inequivalent C sites. In the first C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded in a distorted single-bond geometry to one N3- and two S2- atoms. The C–N bond length is 1.35 Å. There is one shorter (1.72 Å) and one longer (1.73 Å) C–S bond length. In the fourth C site, C is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.34 Å. There is one shorter (1.72 Å) and one longer (1.74 Å) C–S bond length. In the fifth C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three C atoms. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one C atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Zn2+ and one C atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Zn2+ and one C atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Zn2+ and one C atom.

36 MATERIALS SCIENCE↗