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DOE OSTI2020

Materials Data on Al2P2H6NO11 by Materials Project

(AlPHO5)4(NH4)2O2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonium molecules, four water molecules, and one AlPHO5 framework. In the AlPHO5 framework, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.86–1.93 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Al–O bond distances ranging from 1.81–1.90 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 24–52°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are two inequivalent H1+ sites. In the first 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 second 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 bent 150 degrees geometry to one Al3+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one P+4.50+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+4.50+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P+4.50+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P+4.50+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H11I(NO3)2 by Materials Project

(NH4)2H3O6I crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two ammonium molecules and one H3O6I framework. In the H3O6I framework, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I1- atom. The O–I bond length is 2.00 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I1- atom. The O–I bond length is 1.99 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one I1- atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one I1- atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one I1- atom. The O–I bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I1- atom. The O–I bond length is 1.99 Å. I1- is bonded in an octahedral geometry to six O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag12Sn7H16(Se11N2)2 by Materials Project

Ag12Sn7Se22(NH4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of sixteen ammonium molecules and one Ag12Sn7Se22 framework. In the Ag12Sn7Se22 framework, there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.60–3.00 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.60–2.72 Å. In the third Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with four SnSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.64–2.99 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.62–2.77 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.58–3.39 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.61–2.73 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.60 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with two equivalent SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.51–2.63 Å. In the third Sn4+ site, Sn4+ is bonded to four Se2- atoms to form corner-sharing SnSe4 tetrahedra. There are one shorter (2.53 Å) and three longer (2.59 Å) Sn–Se bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to four Se2- atoms to form corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.56–2.60 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form distorted corner-sharing SeAg3Sn tetrahedra. In the second Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form corner-sharing SeAg3Sn tetrahedra. In the third Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form distorted corner-sharing SeAg3Sn tetrahedra. In the fourth Se2- site, Se2- is bonded in a water-like geometry to one Ag1+ and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a water-like geometry to two Sn4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Sn4+ atoms. In the seventh Se2- site, Se2- is bonded in a water-like geometry to one Ag1+ and one Sn4+ atom. In the eighth Se2- site, Se2- is bonded in a water-like geometry to two Sn4+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ag1+ and one Sn4+ atom. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ag1+ and one Sn4+ atom. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ag1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeH8N2F5 by Materials Project

(NH4)2FeF5 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four ammonia molecules; four hydrogen molecules; and two FeNH7F5 ribbons oriented in the (0, 1, 0) direction. In each FeNH7F5 ribbon, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–F bond distances ranging from 1.87–2.07 Å. N3- is bonded in a distorted trigonal bipyramidal geometry to five H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.48 Å. There are five 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 distorted single-bond geometry to one H1+ and one F1- atom. The H–H bond length is 1.04 Å. The H–F bond length is 1.13 Å. 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 bent 120 degrees geometry to one N3- and one H1+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InP2H9(NO4)2 by Materials Project

InP2HO8(NH4)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of sixteen ammonium molecules and one InP2HO8 framework. In the InP2HO8 framework, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.20 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH8Rh(N2O3)4 by Materials Project

Na(NO2)6Rh(NH4)2 is Heusler structured and crystallizes in the cubic Fm-3 space group. The structure is zero-dimensional and consists of eight ammonium molecules, four rhodium molecules, and four Na(NO2)6 clusters. In each Na(NO2)6 cluster, Na1+ is bonded in a cuboctahedral geometry to twelve equivalent O2- atoms. All Na–O bond lengths are 2.92 Å. N+1.50+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.25 Å. O2- is bonded in a single-bond geometry to one Na1+ and one N+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAlH8(NF3)2 by Materials Project

NaAlF6(NH4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonium molecules and one NaAlF6 framework. In the NaAlF6 framework, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.42 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.84 Å. F1- is bonded in a linear geometry to one Na1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH8SN2O4F3 by Materials Project

MnSO4F3(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ammonium molecules and two MnSO4F3 ribbons oriented in the (1, 0, 0) direction. In each MnSO4F3 ribbon, there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. Both Mn–O bond lengths are 2.02 Å. There are two shorter (1.84 Å) and two longer (2.20 Å) Mn–F bond lengths. In the second Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. Both Mn–O bond lengths are 2.19 Å. There is two shorter (1.84 Å) and two longer (2.00 Å) Mn–F bond length. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ 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. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mn3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mn3+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two Mn3+ atoms.

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 Be8P8H34N8O33 by Materials Project

(Be4P4N3H12O16)2(NH4)2H2O crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional and consists of eight ammonium molecules, four water molecules, and one Be4P4N3H12O16 framework. In the Be4P4N3H12O16 framework, there are four inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.67 Å. In the second Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.68 Å. In the third Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.65 Å. In the fourth Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.66 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent N sites. In the first N site, N is bonded in a tetrahedral geometry to four H atoms. There is two shorter (1.02 Å) and two longer (1.07 Å) N–H bond length. In the second N site, N is bonded in a tetrahedral geometry to four H atoms. There is two shorter (1.02 Å) and two longer (1.09 Å) N–H bond length. In the third N site, N is bonded in a tetrahedral geometry to four H atoms. There are a spread of N–H bond distances ranging from 1.02–1.07 Å. In the fourth N site, N is bonded in a tetrahedral geometry to four H atoms. There are a spread of N–H bond distances ranging from 1.02–1.07 Å. There are twelve 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 distorted single-bond geometry to one N and one O atom. The H–O bond length is 1.64 Å. In the fourth H site, H is bonded in a distorted linear geometry to one N and one O atom. The H–O bond length is 1.57 Å. In the fifth H site, H is bonded in a distorted single-bond geometry to one N and one O atom. The H–O bond length is 1.65 Å. In the sixth H site, H is bonded in a single-bond geometry to one N and one O atom. The H–O bond length is 1.67 Å. 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. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Be, one P, and one H atom. In the second O site, O is bonded in a trigonal planar geometry to one Be, one P, and one H atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Be and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Be and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Be, one P, and one H atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Be and one P atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Be and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Be, one P, and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2GaP3H8(NO6)2 by Materials Project

Zn8Ga4P12H12(NO16)3(NH4)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of five ammonium molecules and one Zn8Ga4P12H12(NO16)3 framework. In the Zn8Ga4P12H12(NO16)3 framework, there are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.97 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.99 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.99 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.91–2.02 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–1.99 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.98 Å. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.97 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.86 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.86 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.88 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.87 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. In the second N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. In the third N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.71 Å. 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- and one O2- atom. The H–O bond length is 1.72 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.71 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.69 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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- and one O2- atom. The H–O bond length is 1.70 Å. 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 N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoH8(NO2)2 by Materials Project

(NH4)2MoO4 is Iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonium molecules and four MoNH4O4 clusters. In each MoNH4O4 cluster, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. All Mo–O bond lengths are 1.80 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. There are three 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- and one O2- atom. The H–O bond length is 1.70 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H12PdC4(NO5)2 by Materials Project

Pd(CO2)4(NH4)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules, four water molecules, and two Pd(CO2)4 clusters. In each Pd(CO2)4 cluster, Pd4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.05 Å) Pd–O bond lengths. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the second C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd4+ and one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd4+ and one C+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2V9MoH35(N2O19)2 by Materials Project

(Na(H2O)5)2V9MoO28(NH4)3NH3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ammonia molecule, three ammonium molecules, one Na(H2O)5 cluster, and one V9MoO28 cluster. In the Na(H2O)5 cluster, there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.53 Å. In the second Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.48 Å. There are twenty inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the nineteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twentieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fifth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the V9MoO28 cluster, there are nine inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.32 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.67–2.25 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.42 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.38 Å. In the fifth V site, V is bonded to six O atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.12 Å. In the sixth V site, V is bonded to six O atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.12 Å. In the seventh V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.65–2.34 Å. In the eighth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.47 Å. In the ninth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.66–2.31 Å. Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.33 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bonded to six V atoms to form distorted edge-sharing OV6 octahedra. In the fourth O site, O is bonded in a single-bond geometry to one V atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to two V and one Mo atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eleventh O site, O is bonded in a single-bond geometry to one V atom. In the twelfth O site, O is bonded in a water-like geometry to two V atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one V atom. In the fifteenth O site, O is bonded in a single-bond geometry to one V atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eighteenth O site, O is bonded in a single-bond geometry to one V atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one V and one Mo atom. In the twenty-first O site, O is bonded in a trigonal non-coplanar geometry to two V and one Mo atom. In the twenty-second O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twenty-fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the twenty-sixth O site, O is bonded to five V and one Mo atom to form edge-sharing OV5Mo octahedra. In the twenty-seventh O site, O is bonded in a single-bond geometry to one V atom. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to one V and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V5H18N3O17 by Materials Project

V5O14V5NH4O14(NH4)5(H2O)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of ten ammonium molecules, twelve water molecules, one V5NH4O14 cluster, and one V5O14 cluster. In the V5NH4O14 cluster, there are five inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.30 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.29 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.42 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.14 Å. In the fifth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.35 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. 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- and one O2- atom. The H–O bond length is 1.72 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V5+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two V5+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the fourteenth O2- site, O2- is bonded to six V5+ atoms to form distorted edge-sharing OV6 octahedra. In the V5O14 cluster, there are five inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.32 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.27 Å. In the third V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.40 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.12 Å. In the fifth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.38 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. In the second O2- site, O2- is bonded to six V5+ atoms to form distorted edge-sharing OV6 octahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V5+ atoms. In the thirteenth O2- site, O2- is bonded in a water-like geometry to two V5+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Evaluation of Ammonia Discharge into PUREX Crib 216-A-37-1 and Nitrogen Species Fate in the Subsurface

Based on published data, this report identifies potential fate and transport mechanisms for the ammonium hydroxide condensate that was discharged to 216-A-37-1 Crib from Hanford fuel rod decladding before PUREX dissolution and separation operations. Crib 216-A-37-1 received 377 million liters of alkaline condensate discharged from March 1977 through April 1989. The following major processes were identified as controlling the ammonia (NH 3 ) fate and transport: 1. Liquid migration rates through the vadose zone 2. NH 3 microbial oxidation to nitrite and nitrate 3. Ammonia species [NH4 + , NH 3 (aq)] sorption to sediments 4. NH3 precipitation reactions after pH buffering occurs in sediments The travel time through the vadose zone was estimated to be 2.5 to 9 months during periods of high subsurface discharge rates. These travel times are based on tritium migration through the vadose zone, a co-contaminant also discharged to the 216-A-37-1 crib.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Integrated Anaerobic Membrane Bioreactor (AnMBR) – electro assisted fermentation platform for total resource recovery from diverse wastewaters

The overall objective of the project was to demonstrate a successful wastewater resource recovery platform comprising an Anaerobic Membrane Bioreactor (AnMBR) to achieve >50% Carbon sequestration efficiency as Volatile Fatty Acids (VFAs) or as methane gas from agricultural (animal feeding operations) wastewater along with the generation of final water exceeding Biological Nutrient Removal (BNR) standards for indirect potable reuse by coupling with constructed wetlands has been successfully accomplished. The AnMBR achieved stable performance over 350 days, removing 80–90% of COD and BOD₅ and recovering methane (0.17±0.07 L CH4/g COD at 66.5±0.03% v/v) at 3-5 LMH flux and 5-9 days HRT with 3-5% w/v total solids. Phosphorus recovery via CaO addition in an 80-L coagulation-flocculation-sedimentation unit ranged from 40.6% to 99.7%, yielding products with 11.4–13.6% P content and citric acid solubility of 32–38.6% P, comparable to rock phosphate mineral. Ammonium adsorption achieved ~94.5% recovery with exchange capacity of 10 – 16 g NH4-N/kg clinoptilolite. The CW polishing step met Kansas discharge standards for BOD5 and TN (<30 and <10 mg /L,) and approached the TP standard (~2.5 – 4 mg P/L). These findings have either already resulted in two peer reviewed publications, two patent applications, and one publication in conference proceedings.

42 ENGINEERING↗
DOE OSTI2023

SPRUCE Sphagnum Phytobiome Responses to Whole Ecosystem Warming and Elevated Atmospheric CO2 in July, 2017-2021

This dataset reports the carbon (C) and nitrogen (N) isotopic composition of Sphagnum moss tissue collected from the Spruce and Peatland Responses Under Changing Environments (SPRUCE) experimental site within the Marcell Experimental Forest in northern Minnesota, USA. Tissues were collected inside the SPRUCE experimental study plot, where air and peat warming are combined in whole-ecosystem warming treatments, from 2019-2021. Additionally, rates of nitrogen fixation and methane oxidation measured for Sphagnum from 2017, 2019, and 2021. Sphagnum tissue % water content was measured at all timepoints. This dataset was used to conduct analyses within Petro et al (2023). Sphagnum C and N concentrations and 13C and 15N isotopic natural abundance were determined for three replicate Sphagnum tissue samples collected from inside the SPRUCE enclosures in July 2019-2021. Elemental and isotope analyses were conducted at the University of Georgia – Center for Applied Isotope Studies (CAIS; https://cais.uga.edu/). Plant elemental analysis was performed by the micro-Dumas method, while isotopic natural abundance was measured by isotope ratio mass spectrometry. 13C natural abundance is expressed as the per mille (‰) deviation from the Pee Dee Belemnite standard (PDB) 13C:12C ratio (δ13C), while 15N natural abundance is expressed as the ‰ deviation from the N2 atmospheric 15N:14N ratio (δ15N). Rates of nitrogen fixation and methane oxidation were measured using serum bottle incubations performed with Sphagnum collected inside the SPRUCE enclosures in July 2017, 2019, and 2021. Rates were calculated according to the amount of 15N-N2 or 13C-CH4 (methane) incorporated into the Sphagnum tissue or incubation headspace over the 48-hour intion period. In 2017, incubations were performed in growth chambers set to the temperature of the experimental plots during Sphagnum sampling. In 2019 and 2021, the incubations were performed directly inside the experimental plots. The 13C and 15N isotopic natural abundance data and rate measurements presented in this dataset provide insight into the impacts of whole-ecosystem warming and elevated atmospheric carbon dioxide (CO2) on N and C cycling within the Sphagnum phytobiome. This dataset contains two data files in comma-separate values (*.csv) format. Additional metadata are provided: two data dictionaries and a file-level metadata file in comma-separate values (.csv) format and a user guide in PDF (*.pdf) format. Additional datasets on NH4-N availability, porewater concentrations of CH4 and CO2, and Sphagnum groundcover within the SPRUCE experimental plots are available. These are outlined in the Related Datasets section in the user guide.

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