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DOE OSTI2020

Materials Data on TeP2H16N2O13 by Materials Project

(NH4)2P2H8TeO13 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four ammonium molecules and one P2H8TeO13 ribbon oriented in the (0, 1, 0) direction. In the P2H8TeO13 ribbon, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are eight 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 (1.62 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 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–1.97 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one Te6+ 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 bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4H22N4O3F20 by Materials Project

(Zr4NH5(OF10)2)2(NH4)6(H2)3(H2O)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of twelve ammonium molecules, eight hydrogen molecules, four water molecules, and one Zr4NH5(OF10)2 framework. In the Zr4NH5(OF10)2 framework, there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.04–2.28 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.32 Å. There are a spread of Zr–F bond distances ranging from 2.00–2.38 Å. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.32 Å. There are a spread of Zr–F bond distances ranging from 2.01–2.37 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.01–2.31 Å. N3- is bonded in a 1-coordinate geometry to one F1- atom. The N–F bond length is 2.54 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one F1- atom. The H–F bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.65 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and two H1+ atoms. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Zr4+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Zr4+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Zr4+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Zr4+ atoms. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to two Zr4+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Zr4+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Zr4+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Zr4+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the sixteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Zr4+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Zr4+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and one N3- atom. In the nineteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the twentieth F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrH20S4N5O16 by Materials Project

Pr(SO4)4(NH4)5 is Iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of twenty ammonium molecules and two Pr(SO4)4 ribbons oriented in the (0, 0, 1) direction. In each Pr(SO4)4 ribbon, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.50–2.73 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and 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 distorted water-like geometry to one Pr3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH7N2O3 by Materials Project

(NH4)2P2N2H4O5H2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules, four water molecules, and two P2N2H4O5 clusters. In each P2N2H4O5 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.68 Å) and one longer (1.69 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.68 Å) and one longer (1.70 Å) P–N bond length. There is one shorter (1.50 Å) and one longer (1.54 Å) P–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. 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 O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH9(NO2)2 by Materials Project

(NH4)2HPO4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ammonium molecules and two HPO4 ribbons oriented in the (1, 0, 0) direction. In each HPO4 ribbon, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VH11N3Cl5 by Materials Project

VNH3Cl5(NH4)2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonium molecules and four VNH3Cl5 clusters. In each VNH3Cl5 cluster, V3+ is bonded in an octahedral geometry to one N3- and five Cl1- atoms. The V–N bond length is 2.13 Å. There are a spread of V–Cl bond distances ranging from 2.37–2.42 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one V3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H 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- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H12C4N2O9 by Materials Project

(NH4)2(HC2O4)2H2O crystallizes in the orthorhombic Pnma 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 (1.26 Å) and one longer (1.28 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 (1.23 Å) and one longer (1.32 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 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 single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one C3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH11(NO2)2 by Materials Project

(NH4)2HPO3H2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules, four phosphonic acid molecules, and four water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH12N2(Cl2O)2 by Materials Project

CuH4(OCl2)2(NH4)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional and consists of four ammonium molecules and one CuH4(OCl2)2 framework. In the CuH4(OCl2)2 framework, Cu2+ is bonded in a distorted square co-planar geometry to two equivalent O2- and four Cl1- atoms. Both Cu–O bond lengths are 1.99 Å. There are two shorter (2.28 Å) and two longer (3.06 Å) Cu–Cl bond lengths. H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.08 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent H1+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH20S2(NO7)2 by Materials Project

CuH12(SO7)2(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and two CuH12(SO7)2 clusters. In each CuH12(SO7)2 cluster, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.33 Å. There are six 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the third 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 fourth 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 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 0.99 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a water-like geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdH18Se4(N2O7)2 by Materials Project

CdH2(Se2O7)2(NH4)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four ammonium molecules and one CdH2(Se2O7)2 sheet oriented in the (0, 0, 1) direction. In the CdH2(Se2O7)2 sheet, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.33–2.36 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. In the second Se2- site, Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one Se2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one Se2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8Se2N2O5 by Materials Project

(NH4)2Se2O5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight ammonium molecules and four Se2O5 clusters. In each Se2O5 cluster, there are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.87 Å. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (1.91 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se2- atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH20S2(NO7)2 by Materials Project

Cu(H5O3)2(NH4)2H2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules, four hydrogen molecules, four sulfuric acid molecules, and two Cu(H5O3)2 clusters. In each Cu(H5O3)2 cluster, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–2.37 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third 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 fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P6H24N6O19 by Materials Project

(NH4)12(PO3)12O2 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen ammonium molecules, three metaphosphoric acid (h6p6o18) molecules, and three water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiH2N2OF4 by Materials Project

(TiOF4)4(N2)3(NH4)2 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of six ammonia molecules; two ammonium molecules; and two TiOF4 ribbons oriented in the (0, 1, 0) direction. In each TiOF4 ribbon, Ti4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 30°. Both Ti–O bond lengths are 2.02 Å. All Ti–F bond lengths are 1.86 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoB12H28(NO15)2 by Materials Project

CoB12(H4O7)4(NH4)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two ammonium molecules; two water molecules; and one CoB12(H4O7)4 ribbon oriented in the (1, 0, 0) direction. In the CoB12(H4O7)4 ribbon, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four BO4 tetrahedra. There are two shorter (2.12 Å) and four longer (2.13 Å) Co–O bond lengths. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fifth 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 1.36–1.39 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one B3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one B3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UH16C4(NO3)4 by Materials Project

UO2(NH4)3(CO2)4NH2OH2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve ammonium molecules; sixteen formic acid molecules; four hydroxylamine molecules; four pitchblend, uranium(iv) oxide, uranium(iv) dioxide, uranium dioxide molecules; and four water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2H10C4N2O9F2 by Materials Project

(NH4)2(SnC2O4F)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ammonium molecules; four water molecules; and two SnC2O4F ribbons oriented in the (2, 0, 1) direction. In each SnC2O4F ribbon, there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Sn–O bond distances ranging from 2.31–2.59 Å. The Sn–F bond length is 2.14 Å. In the second Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Sn–O bond distances ranging from 2.34–2.65 Å. The Sn–F bond length is 2.09 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ 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. In the third C2+ site, C2+ 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. In the fourth C2+ site, C2+ 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Sn4+ and one C2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Sn4+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one C2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Sn4+ and one C2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sn4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sn4+ atom.

36 MATERIALS SCIENCE↗