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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 H6N4O9 by Materials Project

NH(NH2O3)2HNO3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ammonia molecules, two nitric acid molecules, and two NH2O3 clusters. In each NH2O3 cluster, there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.39–1.51 Å. In the second N3+ site, N3+ 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 four 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 one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are six 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 water-like geometry to one N3+ and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one N3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one N3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one N3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N3+ atom.

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↗
DOE OSTI2020

Materials Data on H6N4O9 by Materials Project

NH4NO3(HNO3)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of four nitric acid molecules and two NH4NO3 ribbons oriented in the (1, 0, 0) direction. In each NH4NO3 ribbon, there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.03 Å) and two longer (1.05 Å) N–H bond length. In the second N3+ site, N3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are two 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+ and one O2- atom. The H–O bond length is 1.72 Å. There are two 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 distorted bent 120 degrees geometry to one N3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NO6 by Materials Project

(NO3)2(O2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four nitric acid molecules and six oxygen molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H10PdC2S2(N4O3)2 by Materials Project

PdC2N7H10S2O3NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitric acid molecules and four PdC2N7H10S2O3 clusters. In each PdC2N7H10S2O3 cluster, Pd2+ is bonded in a square co-planar geometry to two N+0.50- and two S2- atoms. There are one shorter (2.09 Å) and one longer (2.10 Å) Pd–N bond lengths. Both Pd–S bond lengths are 2.28 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+0.50- 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+0.50- 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 seven inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N+0.50- site, N+0.50- is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the third N+0.50- site, N+0.50- is bonded in a distorted water-like geometry to one Pd2+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fourth N+0.50- site, N+0.50- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the fifth N+0.50- site, N+0.50- is bonded in a distorted water-like geometry to one Pd2+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. In the sixth N+0.50- site, N+0.50- 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 seventh N+0.50- site, N+0.50- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.04 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- and one O2- atom. The H–O bond length is 1.73 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Pd2+ and one C4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Pd2+ and one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one N+0.50- and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.50- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.50- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2NO7 by Materials Project

NO3(TeO2)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four nitric acid molecules and two TeO2 sheets oriented in the (0, 0, 1) direction. In each TeO2 sheet, Te is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.92–2.15 Å. There are three inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Te atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH24C6(N7O6)2 by Materials Project

ZnC6H24(N2O)6(NO3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight nitric acid molecules and four ZnC6H24(N2O)6 clusters. In each ZnC6H24(N2O)6 cluster, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.16 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.86- 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+1.86- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. 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+1.86- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. There are six inequivalent N+1.86- sites. In the first N+1.86- site, N+1.86- 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 N+1.86- site, N+1.86- 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+1.86- site, N+1.86- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N+1.86- site, N+1.86- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fifth N+1.86- site, N+1.86- 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 sixth N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2H12N8O3 by Materials Project

P2N7H12NO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and two P2N7H12 clusters. In each P2N7H12 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N2- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.66 Å. In the second P5+ site, P5+ is bonded to four N2- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.66 Å. There are seven inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the sixth N2- site, N2- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the seventh N2- site, N2- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(NO6)3 by Materials Project

AlO8NO3N2O5O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules, four nitric acid molecules, four nitrogen pentoxide molecules, and four AlO8 clusters. In each AlO8 cluster, Al is bonded in a tetrahedral geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.72–1.89 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.61 Å) O–O bond length. In the second O site, O is bonded in a water-like geometry to two O atoms. There is one shorter (1.31 Å) and one longer (1.72 Å) O–O bond length. In the third O site, O is bonded in a distorted water-like geometry to one Al and one O atom. The O–O bond length is 1.31 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. In the sixth O site, O is bonded in a water-like geometry to two O atoms. In the seventh O site, O is bonded in a single-bond geometry to one Al atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Al and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH36S8N11O18 by Materials Project

Ag(S2O3)4(NH4)9(NO3)2 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of thirty-six ammonium molecules, eight nitric acid molecules, and four Ag(S2O3)4 clusters. In each Ag(S2O3)4 cluster, Ag1+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Ag–S bond lengths are 2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. The S–S bond length is 2.04 Å. All S–O bond lengths are 1.49 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Ag1+ and one S2- atom. There are three 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 single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UH18C4N10O13 by Materials Project

UC4N8H18O7(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight nitric acid molecules and four UC4N8H18O7 clusters. In each UC4N8H18O7 cluster, U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.81–2.50 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.40- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.29 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.40- 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+1.40- 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+1.40- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.28 Å. There are eight 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 H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second 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 (1.01 Å) and one longer (1.02 Å) N–H bond length. In the third 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 fourth 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 fifth 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 sixth 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 seventh 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 (1.01 Å) and one longer (1.02 Å) N–H bond length. In the eighth 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 (1.01 Å) and one longer (1.03 Å) N–H bond length. There are eighteen 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. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the seventeenth 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 eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one U6+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NO3 by Materials Project

NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen nitric acid molecules. N is bonded in a trigonal planar geometry to three O atoms. All N–O bond lengths are 1.25 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Recovery of High Purity Rare Earth Elements (REE) from Coal Ash via a Novel Electrowinning Process (Final Report)

The goal of this project was to produce a high purity, separated (>90%) rare earth oxide (REO) product from coal-based sources. This product was achieved using the following three steps: 1. Battelle’s ADP: The ADP process involves pretreatment of ash (milling and caustic leaching), leaching of pretreated ash with nitric acid, roasting of loaded acid solution containing REE, and water leaching of residual from roasting step, resulting in a REE pregnant solution. 2. Solvent Extraction (SX) Upgrading: The SX involves the extraction of REE from a pregnant REE solution using an organic extractant (note after extraction, the aqueous phase was a residual solution and the organic phase contained REE), and stripping of REE from the organic phase product obtained from the extraction using an acid solution (the stripped solution was the final purified product containing REE, organic traces, and traces of other metals for further separation in the electrowinning process). 3. Rare Earth Salts’ (RES) Electrochemical Separation and Purification Process: The staged electrochemical process was separated REO products from the mixed REE solution. Testing by RES was also included in the investigation of options to minimize the solvent extraction steps. This report covers laboratory testing, production of a high purity coal-based REO, process design of the overall REE recovery and purification process, technoeconomic assessment (TEA), and a commercialization plan discussing the overall REE recovery and purification process.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2020

Quantitative Determination of Total Cesium in Savannah River Site (SRS) Tank Waste by Inductively Coupled Plasma Emission Spectroscropy

Utilization of the significant and unique wavelength dynamic range (165 to 1100 nm) available on the Leeman Prodigy Inductively Coupled Plasma Emission Spectroscopy (ICP-ES) allows for quantification of cesium using the emission line 894.347 nm without the potential of Barium interference in nuclear waste samples. Samples are added to a Sodium Peroxide Fusion and Lithium Carbonate buffer in 2% nitric acid solution to increase sensitivity of the easily ionizable (<6 eV) cesium for quantitation to 5 pbb. Through direct comparison of analytical data results, the method is proven to be complementary to the Inductively Coupled Plasma Mass Spectrometry (ICP-MS) analysis (LOQ 100 ppt) in support of the Department of Energy’s (DOE) Nuclear Waste Mission.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Evaluation of the lgnitability Hazards in Remediated Nitrate Salt Waste

The hazards associated with the characteristic of ignitability in remediated nitrate salt (RNS) waste containing nitric acid (HNO 3 ) and metal nitrate salts, currently stored at the Waste Control Specialists (WCS) facility near Andrews, Texas have been evaluated. For these waste drums there are two ignitability hazards that may apply, each separately distinguished from the other and uniquely correlated to one of two competing reaction mechanisms. One ignitability hazard, designated the autocatalytic thermal runway, is uniquely correlated to an acid/base reaction of hydrolysis of a hydrated metal nitrate salt. The other applicable ignitability hazard, designated the oxidizer property, is uniquely correlated to a redox disproportionation reaction involving an anhydrous metal nitrate salt. Which reaction mechanism pathway is accessible to a given metal nitrate, and therefore which ignitability hazard may apply, depends on the acidity of the metal ion and its corresponding capacity to maintain coordination with water.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Reduced Neutralization Feasibility Study for H-Canyon Accelerated Basin De- Inventory (ABD) Program

An alternative approach to Spent Nuclear Fuel (SNF) and Nuclear Material Processing was developed for future H-Canyon (HCAN) and L-Area operations that involves a paradigm shift from current HCAN, Concentrate, Storage, and Transfer Facility (CSTF), and Defense Waste Processing Facility (DWPF) operations. The alternative, referred to as Accelerated Basin De-inventory (ABD), requires that all Domestic and Foreign Research Reactor SNF currently at the Savannah River Site (SRS) will be dissolved, stored, and then transferred to CSTF without recovery of Highly Enriched Uranium (HEU). Concentrated nitric acid is utilized to dissolve aluminum spent nuclear fuel (ASNF) in HCAN. The vessels and piping in HCAN are fabricated from 304L stainless steel and are ideally suited to handle the acidic waste stream. However, as the waste is transferred to the CSTF and DWPF, it will contact the carbon steel waste tanks in CSTF. In order to prevent corrosion of the carbon steel, the acidic waste is neutralized (i.e., pH adjusted over 11) by the addition of sodium hydroxide (NaOH). The NaOH is added until the final solution contains 1.2 M excess -OH. Additionally, if the waste is not neutralized to a pH greater than 11, then aluminum hydroxide (Al(OH) 3 ) would form, and solids may form in the piping as it is transferred to CSTF. This document presents an analysis of the influence of reducing the excess caustic that is added to the neutralization tanks on the corrosion protection scheme primarily for the CSTF waste tanks. The implications to HCAN and DWPF were also assessed.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗