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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnH12C2S2(N3O4)2 by Materials Project

Zn(SO4)2(CN3H6)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of eight guanidinium molecules and one Zn(SO4)2 framework. In the Zn(SO4)2 framework, Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. All Zn–O bond lengths are 1.96 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.52 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH16C4S4(N5O3)2 by Materials Project

ZnC4H12(N2S)4(H2)2(NO3)2 crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of eight dihydrogen molecules, eight nitric acid molecules, and four ZnC4H12(N2S)4 clusters. In each ZnC4H12(N2S)4 cluster, Zn2+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are two shorter (2.37 Å) and two longer (2.38 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 N+1.40- and one S2- atom. The C–N bond length is 1.28 Å. The C–S bond length is 1.63 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.40- atoms. There is two shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. There are four inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. In the fourth N+1.40- site, N+1.40- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Zn2+ and one N+1.40- atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Zn2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH12C6S2(N5O)2 by Materials Project

ZnC6H8(N5S)2(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight water molecules and four ZnC6H8(N5S)2 clusters. In each ZnC6H8(N5S)2 cluster, Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Zn–N bond length. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.35 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. There are four 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. S2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH12C3S4(N3O2)2 by Materials Project

ZnC3H12S4(N3O2)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four ZnC3H12S4(N3O2)2 clusters. Zn2+ is bonded to three S2- and one O2- atom to form ZnS3O tetrahedra that share a cornercorner with one SO4 tetrahedra. There are one shorter (2.33 Å) and two longer (2.34 Å) Zn–S bond lengths. The Zn–O bond length is 2.01 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.67- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.67- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. In the third C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.67- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.73 Å. There are six inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the fourth N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the sixth N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- 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 C4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one C4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one C4+ atom. In the fourth S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ZnS3O tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗