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DOE OSTI2020

Materials Data on AgH36S8I2(N3O4)3 by Materials Project

Ag(S2O3)4(NH4)9(I)2 is Silicon tetrafluoride-derived structured and crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of thirty-six ammonium molecules, eight hydriodic 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 2.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Ag1+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. 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.

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Materials Data on TiH8(NF3)2 by Materials Project

(NH4)2TiF6 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of two ammonium molecules and one TiF6 cluster. In the TiF6 cluster, Ti4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ti–F bond lengths are 1.90 Å. F1- is bonded in a single-bond geometry to one Ti4+ atom.

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Materials Data on NbH8N2OF5 by Materials Project

(NH4)2NbOF5 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of sixteen ammonium molecules and eight NbOF5 clusters. In each NbOF5 cluster, Nb5+ is bonded in a distorted octahedral geometry to one O2- and five F1- atoms. The Nb–O bond length is 1.78 Å. There are a spread of Nb–F bond distances ranging from 1.97–2.20 Å. O2- is bonded in a single-bond geometry to one Nb5+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Nb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.

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Materials Data on AlB5H16(NO7)2 by Materials Project

Al(BO2)5(NH4)2(H2O)4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional and consists of eight ammonium molecules, sixteen water molecules, and one Al(BO2)5 framework. In the Al(BO2)5 framework, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. All Al–O bond lengths are 1.76 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. All B–O bond lengths are 1.48 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one B3+ atom.

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Materials Data on Be2NiH20N2(O3F4)2 by Materials Project

(BeF4)2Ni(H2O)6(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules, two nsvfpfuroxfzjs-uhfffaoysa-n molecules, and four BeF4 clusters. In each BeF4 cluster, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.55–1.58 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ atom.

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Materials Data on MnAs2H16(S2N)4 by Materials Project

Mn(AsS4)2(NH4)4 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of sixteen ammonium molecules and two Mn(AsS4)2 clusters. In each Mn(AsS4)2 cluster, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share an edgeedge with one MnS6 octahedra and edges with three AsS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.54–2.82 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share edges with two equivalent MnS6 octahedra. There are three shorter (2.19 Å) and one longer (2.21 Å) As–S bond lengths. In the second As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share an edgeedge with one MnS6 octahedra. There are three shorter (2.19 Å) and one longer (2.20 Å) As–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Mn2+ and one As5+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one As5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one As5+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one As5+ atom. In the fifth S2- site, S2- is bonded in an L-shaped geometry to one Mn2+ and one As5+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one As5+ atom. In the seventh S2- site, S2- is bonded in an L-shaped geometry to one Mn2+ and one As5+ atom. In the eighth S2- site, S2- is bonded in an L-shaped geometry to one Mn2+ and one As5+ atom.

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Materials Data on KH8WN2(OF)3 by Materials Project

(NH4)2KWO3F3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of two ammonium molecules and one KWNH4(OF)3 framework. In the KWNH4(OF)3 framework, K1+ is bonded to three O2- and three F1- atoms to form distorted KO3F3 octahedra that share corners with six equivalent WO3F3 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of K–O bond distances ranging from 2.68–2.94 Å. There are a spread of K–F bond distances ranging from 2.61–2.66 Å. W6+ is bonded to three O2- and three F1- atoms to form WO3F3 octahedra that share corners with six equivalent KO3F3 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of W–O bond distances ranging from 1.80–1.88 Å. There are two shorter (2.00 Å) and one longer (2.17 Å) W–F bond lengths. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.08 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one O2- atom. The H–O bond length is 1.62 Å. 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 1.76 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 single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one W6+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W6+, and one H1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one W6+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and one W6+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and one W6+ atom.

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Materials Data on H13Se2N3O8 by Materials Project

(NH4)5NH5Se2O8H(SeO4)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of five ammonium molecules, one H(SeO4)2 cluster, and one NH5Se2O8 cluster. In the H(SeO4)2 cluster, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.41 Å) H–O bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.66 Å) and one longer (1.75 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se2- atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the NH5Se2O8 cluster, N+2.33+ is bonded in a tetrahedral geometry to four H1+ atoms. There is one shorter (1.03 Å) and three longer (1.05 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ and one O2- atom. The H–O bond length is 1.73 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.42 Å) H–O bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.66 Å) and one longer (1.75 Å) Se–O bond length. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se2- atom.

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Materials Data on H20SN8O13 by Materials Project

(NH4)4NH4SO4(NO3)3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of eight ammonium molecules, two azanium;sulfuric acid molecules, and six nitric acid molecules.

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Materials Data on H16S(N3O5)2 by Materials Project

(NH4)4(NO3)2SO4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen ammonium molecules, eight nitric acid molecules, and four sulfuric acid molecules.

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Materials Data on ZnH8(NO2)6 by Materials Project

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

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Materials Data on H7N2F by Materials Project

(NH4)2(NH3)2F2 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four ammonium molecules, and four hydrofluoric acid molecules.

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Materials Data on CaP2H5NO7 by Materials Project

Ca(NH4)HP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight ammonium molecules and one CaP2HO7 framework. In the CaP2HO7 framework, there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form CaO7 pentagonal bipyramids that share a cornercorner with one CaO7 pentagonal bipyramid, corners with five PO4 tetrahedra, edges with two equivalent CaO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.68 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one CaO7 pentagonal bipyramid, corners with five PO4 tetrahedra, edges with two equivalent CaO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.69 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids, a cornercorner with one PO4 tetrahedra, and edges with two CaO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CaO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are two 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 (1.01 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.37 Å) H–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom.

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Materials Data on InH12(NF2)3 by Materials Project

(NH4)3InF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules, two InF6 clusters, and two InH8(NF3)2 clusters. In each InF6 cluster, In3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of In–F bond distances ranging from 2.10–2.14 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom. In each InH8(NF3)2 cluster, In3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of In–F bond distances ranging from 2.08–2.15 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- and one F1- atom. The H–F bond length is 1.64 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 single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one In3+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one In3+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom.

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Materials Data on MoH8(S2N)2 by Materials Project

(NH4)2MoS4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 4sm molecules and eight ammonium molecules.

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Materials Data on H12C4N2O9 by Materials Project

(NH4)2(HC2O4)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules, four water molecules, and eight HC2O4 clusters. In each HC2O4 cluster, there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.46 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 C3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one C3+ and one H1+ atom.

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Materials Data on H20SN8O13 by Materials Project

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DOE OSTI2020

Materials Data on NaV5H18N2O19 by Materials Project

Na(H2O)5V5O14(NH4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonium molecules, one Na(H2O)5 cluster, and one V5O14 cluster. In the Na(H2O)5 cluster, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.49 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. 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 1.62–2.44 Å. In the second 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 1.73–2.09 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 1.66–2.27 Å. In the fourth 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 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 1.64–2.36 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. 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 single-bond geometry to one V5+ atom. 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 single-bond geometry to one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V5+ atoms. In the tenth O2- site, O2- is bonded to six V5+ atoms to form distorted edge-sharing OV6 octahedra. 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 bent 120 degrees geometry to two V5+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms.

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