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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnH8(NO5)2 by Materials Project

ZnH8(NO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ZnH8(NO5)2 clusters. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.21 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH4(NO4)2 by Materials Project

ZnH4(NO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ZnH4(NO4)2 sheet oriented in the (1, 0, 0) direction. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.25 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2H10N12O5 by Materials Project

(ZnN3HO)2(N2)2(NH2OH)2H2O crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of four hydroxylamine molecules, four nitrogen molecules, two water molecules, and two ZnN3HO clusters. In each ZnN3HO cluster, Zn2+ is bonded in a distorted T-shaped geometry to one N+0.33- and two equivalent O2- atoms. The Zn–N bond length is 1.91 Å. There is one shorter (1.87 Å) and one longer (2.07 Å) Zn–O bond length. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one Zn2+ and two N+0.33- atoms. There is one shorter (1.46 Å) and one longer (1.62 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two N+0.33- atoms. The N–N bond length is 1.22 Å. In the third N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two N+0.33- atoms. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH6(NO3)2 by Materials Project

ZnH4H2(NO3)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydrogen molecules, eight nitric acid molecules, and four ZnH4 clusters. In each ZnH4 cluster, Zn2+ is bonded in a square co-planar geometry to four H1+ atoms. There are a spread of Zn–H bond distances ranging from 1.54–1.58 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Zn2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Zn2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH8(NO2)6 by Materials Project

Zn(NO3)4(NH4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight ammonium molecules and four Zn(NO3)4 clusters. In two of the Zn(NO3)4 clusters, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.06–2.36 Å. There are four inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. In the second N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the third N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the fourth N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.33 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Zn2+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Zn2+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zn2+ and one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one N+2.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N+2.33+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N+2.33+ atom. In two of the Zn(NO3)4 clusters, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.78 Å. There are four inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. In the second N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the third N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the fourth N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Zn2+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Zn2+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Zn2+ and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Zn2+ and one N+2.33+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one N+2.33+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one N+2.33+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and one N+2.33+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn5H2(NO7)2 by Materials Project

Zn5(HO4)2(NO3)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four nitric acid molecules and two Zn5(HO4)2 sheets oriented in the (1, 0, 0) direction. In each Zn5(HO4)2 sheet, there are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent ZnHO3 tetrahedra and edges with four ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.07 Å. In the second Zn site, Zn is bonded to one H and three O atoms to form corner-sharing ZnHO3 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. The Zn–H bond length is 1.67 Å. There is one shorter (1.94 Å) and two longer (1.95 Å) Zn–O bond length. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent ZnHO3 tetrahedra and edges with four equivalent ZnO6 octahedra. There are two shorter (2.01 Å) and four longer (2.06 Å) Zn–O bond lengths. H is bonded in a single-bond geometry to one Zn atom. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Zn atoms. In the second O site, O is bonded in a trigonal planar geometry to three Zn atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH12(NO3)2 by Materials Project

ZnNHO3(H2)5HNO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen hydrogen molecules, four molecular hydrogen molecules, four nitric acid molecules, and four ZnNHO3 clusters. In each ZnNHO3 cluster, Zn2+ is bonded in a distorted linear geometry to one H1+ and one O2- atom. The Zn–H bond length is 1.51 Å. The Zn–O bond length is 1.89 Å. N1- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.37 Å. H1+ is bonded in a single-bond geometry to one Zn2+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N1- atom.

36 MATERIALS SCIENCE↗