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DOE OSTI2020

Materials Data on H3NO4 by Materials Project

NH3O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four nitric acid, monohydrate molecules. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.23 Å) and one longer (1.37 Å) N–O bond length. There are three 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. 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 water-like geometry to one N5+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms.

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 H4N2O3 by Materials Project

NH4NO3 is Tetraauricupride structured and crystallizes in the tetragonal P4_2 space group. The structure is zero-dimensional and consists of eight ammonium molecules and eight nitric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlH18(NO6)3 by Materials Project

AlN2H14O13NO3(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four nitric acid molecules, eight water molecules, and one AlN2H14O13 framework. In the AlN2H14O13 framework, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. All Al–O bond lengths are 1.89 Å. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.88–1.91 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 is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are fourteen 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 1.00 Å. In the second 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 third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fifth 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 sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the eleventh 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 twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the thirteenth 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 fourteenth 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 thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one N5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one N5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one N5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one N5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4H9NO13 by Materials Project

Y4O(OH)9NO3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two nitric acid molecules and one Y4H9O10 framework. In the Y4H9O10 framework, there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted edge-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.27–2.41 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.41–2.54 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted edge-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.26–2.39 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.48 Å. There are nine 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 0.97 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one H1+ atom. In the second O2- site, O2- is bonded to four Y3+ atoms to form corner-sharing OY4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to three Y3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Y3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmH16C4N11O13 by Materials Project

TmC4H16(NO)10NO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and two TmC4H16(NO)10 clusters. In each TmC4H16(NO)10 cluster, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.49 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.82- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.82- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.28 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.82- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.82- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. There are ten inequivalent N+0.82- sites. In the first N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N+0.82- site, N+0.82- 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 N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fourth N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fifth N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the sixth N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the seventh N+0.82- site, N+0.82- 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 eighth N+0.82- site, N+0.82- 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 ninth N+0.82- site, N+0.82- 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 tenth N+0.82- site, N+0.82- 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 sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N+0.82- atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N+0.82- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+0.82- atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N+0.82- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one N+0.82- atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N+0.82- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H12PtN6(ClO3)2 by Materials Project

Pt(NH3)4Cl2(NO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and one Pt(NH3)4Cl2 cluster. In the Pt(NH3)4Cl2 cluster, Pt4+ is bonded in an octahedral geometry to four N+0.33- and two equivalent Cl1- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Pt–N bond lengths. Both Pt–Cl bond lengths are 2.34 Å. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Pt4+ and three H1+ atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Pt4+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. Cl1- is bonded in a single-bond geometry to one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH12(NO6)2 by Materials Project

Mg(H2O)6(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two magnesium;hexahydrate molecules and four nitric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9C2N7O6 by Materials Project

C2N5H9(NO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four ac1nqwip molecules and eight nitric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH17C(NO)8 by Materials Project

CoCH17(N3O)2(NO3)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight nitric acid molecules and four CoCH17(N3O)2 clusters. In each CoCH17(N3O)2 cluster, Co3+ is bonded in an octahedral geometry to five N1- and one O2- atom. There are a spread of Co–N bond distances ranging from 2.11–2.15 Å. The Co–O bond length is 1.93 Å. C4+ is bonded in a trigonal planar geometry to one N1- and two O2- atoms. The C–N bond length is 1.37 Å. There is one shorter (1.26 Å) and one longer (1.32 Å) C–O bond length. There are six inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fifth N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the sixth N1- site, N1- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are seventeen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH16C4(NO)7 by Materials Project

CoC4H16(N3O2)2NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitric acid molecules and four CoC4H16(N3O2)2 clusters. In each CoC4H16(N3O2)2 cluster, Co3+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Co–N bond distances ranging from 1.94–1.97 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. In the third C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. In the fourth C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Co3+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Co3+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. In the third N3- site, N3- is bonded to one Co3+, one C4+, and two H1+ atoms to form distorted corner-sharing NCoH2C tetrahedra. Both N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded to one Co3+, one C4+, and two H1+ atoms to form distorted corner-sharing NCoH2C tetrahedra. Both N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded to one Co3+, one C4+, and two H1+ atoms to form distorted corner-sharing NCoH2C tetrahedra. Both N–H bond lengths are 1.03 Å. In the sixth N3- site, N3- is bonded to one Co3+, one C4+, and two H1+ atoms to form distorted corner-sharing NCoH2C tetrahedra. Both N–H bond lengths are 1.03 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 C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH30C8(N13O9)2 by Materials Project

MnH21(C2N5)3C2N5H9(NO3)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ac1nqwip molecules, twelve nitric acid molecules, and two MnH21(C2N5)3 clusters. In each MnH21(C2N5)3 cluster, Mn is bonded in an octahedral geometry to six N atoms. There are a spread of Mn–N bond distances ranging from 1.94–1.98 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.32–1.37 Å. In the second C site, C is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.32–1.37 Å. In the third C site, C is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.31–1.38 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.31–1.38 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.31–1.37 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.32–1.38 Å. There are fifteen inequivalent N sites. In the first N site, N is bonded in a distorted trigonal planar geometry to one Mn, one C, and one H atom. The N–H bond length is 1.03 Å. In the second N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. In the third N site, N is bonded in a trigonal planar geometry to two C and one H atom. The N–H bond length is 1.04 Å. In the fourth N site, N is bonded in a distorted trigonal planar geometry to one Mn, one C, and one H atom. The N–H bond length is 1.03 Å. In the fifth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.03 Å. In the sixth N site, N is bonded in a distorted trigonal planar geometry to one Mn, one C, and one H atom. The N–H bond length is 1.02 Å. In the seventh N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. In the eighth N site, N is bonded in a trigonal planar geometry to two C and one H atom. The N–H bond length is 1.04 Å. In the ninth N site, N is bonded in a distorted trigonal planar geometry to one Mn, one C, and one H atom. The N–H bond length is 1.03 Å. In the tenth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. In the eleventh N site, N is bonded in a trigonal planar geometry to one Mn, one C, and one H atom. The N–H bond length is 1.03 Å. In the twelfth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the thirteenth N site, N is bonded in a trigonal planar geometry to two C and one H atom. The N–H bond length is 1.03 Å. In the fourteenth N site, N is bonded in a distorted trigonal planar geometry to one Mn, one C, and one H atom. The N–H bond length is 1.03 Å. In the fifteenth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. There are twenty-one inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a single-bond geometry to one N atom. In the seventh H site, H is bonded in a single-bond geometry to one N atom. In the eighth H site, H is bonded in a single-bond geometry to one N atom. In the ninth H site, H is bonded in a single-bond geometry to one N atom. In the tenth H site, H is bonded in a single-bond geometry to one N atom. In the eleventh H site, H is bonded in a single-bond geometry to one N atom. In the twelfth H site, H is bonded in a single-bond geometry to one N atom. In the thirteenth H site, H is bonded in a single-bond geometry to one N atom. In the fourteenth H site, H is bonded in a single-bond geometry to one N atom. In the fifteenth H site, H is bonded in a single-bond geometry to one N atom. In the sixteenth H site, H is bonded in a single-bond geometry to one N atom. In the seventeenth H site, H is bonded in a single-bond geometry to one N atom. In the eighteenth H site, H is bonded in a single-bond geometry to one N atom. In the nineteenth H site, H is bonded in a single-bond geometry to one N atom. In the twentieth H site, H is bonded in a single-bond geometry to one N atom. In the twenty-first H site, H is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH14N5O9 by Materials Project

CoNH5O6(NH3)3NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve ammonia molecules, four nitric acid molecules, and two CoNH5O6 clusters. In each CoNH5O6 cluster, Co3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.93–2.04 Å. N+0.20+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are five 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 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the fifth 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+0.20+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.20+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Co3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Co3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one N+0.20+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiH44C12(N5O8)2 by Materials Project

Ni(H2O)6(C3N2H6)4(NO3)2(H2O)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two methenamine molecules, two nitric acid molecules, one nsvfpfuroxfzjs-uhfffaoysa-n molecule, and four water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH12N4Cl4O3 by Materials Project

ZnCl4(NH4)3NO3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twelve ammonium molecules, four nitric acid molecules, and four ZnCl4 clusters. In each ZnCl4 cluster, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.26–2.36 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UH12(NO7)2 by Materials Project

UO2(NO3)2(H2O)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of eight nitric acid molecules; four pitchblend, uranium(iv) oxide, uranium(iv) dioxide, uranium dioxide molecules; and twenty-four water molecules.

36 MATERIALS SCIENCE↗