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At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CoC4(NCl2)2 by Materials Project

CoCl4(C2N)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C2N clusters and four CoCl4 clusters. In each C2N cluster, there are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one C2+ and one N3- atom. The C–C bond length is 1.22 Å. The C–N bond length is 1.30 Å. In the second C2+ site, C2+ is bonded in a distorted linear geometry to one C2+ and one N3- atom. The C–N bond length is 1.30 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C2+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two C2+ atoms. In each CoCl4 cluster, Co2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.13 Å) and two longer (2.14 Å) Co–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ru3C10I2O9 by Materials Project

RuC(RuC2O2I)2(CO)5 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of twenty formaldehyde molecules; four RuC clusters; and two RuC2O2I sheets oriented in the (0, 0, 1) direction. In each RuC cluster, Ru4+ is bonded in a distorted single-bond geometry to one C+0.80+ atom. The Ru–C bond length is 1.77 Å. C+0.80+ is bonded in a single-bond geometry to one Ru4+ atom. In each RuC2O2I sheet, there are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded in a 5-coordinate geometry to two I1- atoms. There are one shorter (2.80 Å) and one longer (2.82 Å) Ru–I bond lengths. In the second Ru4+ site, Ru4+ is bonded in a 2-coordinate geometry to two I1- atoms. There are one shorter (2.81 Å) and one longer (2.83 Å) Ru–I bond lengths. There are four inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ and one I1- atom. The O–I bond length is 3.82 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ and one I1- atom. The O–I bond length is 3.61 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ and two I1- atoms. There are one shorter (3.57 Å) and one longer (3.89 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ and three I1- atoms. There are a spread of O–I bond distances ranging from 3.74–3.90 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to two Ru4+ and four O2- atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two Ru4+ and three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H12C4INO3 by Materials Project

N(CH3)4IO3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and four IO3 clusters. In each IO3 cluster, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.84 Å. I1- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3S by Materials Project

SH3 is High-temperature superconductor structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two SH3 clusters. there are two inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one S1- atom. The H–S bond length is 1.48 Å. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one S1- atom. The H–S bond length is 1.41 Å. S1- is bonded in a distorted T-shaped geometry to three H+0.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdRhN5Cl5O by Materials Project

PdCl2PdCl4(RhNCl)2(N2O)2(N2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ac1l8io8 molecules; four hydroxylamine, o-amino- molecules; two palladium(ii) chloride molecules; four N2Cl clusters; and four RhNCl clusters. In each N2Cl cluster, N+0.20+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.53 Å. Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent N+0.20+ atoms. In each RhNCl cluster, Rh4+ is bonded in a 1-coordinate geometry to one N+0.20+ atom. The Rh–N bond length is 1.82 Å. N+0.20+ is bonded in a distorted bent 120 degrees geometry to one Rh4+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. Cl1- is bonded in a single-bond geometry to one N+0.20+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg4Pb2N6O19 by Materials Project

Hg4O(Pb(NO3)3)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight Hg4O clusters and one Pb(NO3)3 framework. In each Hg4O cluster, Hg2+ is bonded in a single-bond geometry to one O2- atom. The Hg–O bond length is 2.17 Å. O2- is bonded in a tetrahedral geometry to four equivalent Hg2+ atoms. In the Pb(NO3)3 framework, Pb4+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.86 Å. N+3.67+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb4+ and one N+3.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H13Se2N3O8 by Materials Project

H2N3H9Se2O7H2O crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four hydrogen molecules, four water molecules, and four N3H9Se2O7 clusters. In each N3H9Se2O7 cluster, there are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to one Se2- and one O2- atom. The N–Se bond length is 2.28 Å. The N–O bond length is 1.19 Å. In the second N+2.33+ site, N+2.33+ is bonded in a distorted trigonal non-coplanar geometry to one H1+, one Se2-, and one O2- atom. The N–H bond length is 1.03 Å. The N–Se bond length is 1.95 Å. The N–O bond length is 1.40 Å. In the third N+2.33+ site, N+2.33+ is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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- 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 N+2.33+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the seventh 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 1.77 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one N+2.33+ and three O2- atoms. There are a spread of Se–O bond distances ranging from 1.80–2.07 Å. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one N+2.33+ and two O2- atoms. Both Se–O bond lengths are 1.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one H1+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one N+2.33+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two 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 LiUAs(H4O5)2 by Materials Project

Li(H2O)4UAsO6 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of two Li(H2O)4 clusters and one UAsO6 sheet oriented in the (0, 0, 1) direction. In each Li(H2O)4 cluster, Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.99 Å. There are two 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. O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the UAsO6 sheet, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.30 Å. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All As–O bond lengths are 1.72 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on I3O8 by Materials Project

O8I3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.85 Å) and one longer (2.44 Å) O–I bond lengths. In the third O site, O is bonded in a distorted single-bond geometry to two I atoms. There are one shorter (1.88 Å) and one longer (2.57 Å) O–I bond lengths. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two I atoms. There are one shorter (1.85 Å) and one longer (2.36 Å) O–I bond lengths. In the fifth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.81 Å) and one longer (2.55 Å) O–I bond lengths. In the seventh O site, O is bonded in a distorted single-bond geometry to two I atoms. There are one shorter (1.84 Å) and one longer (2.62 Å) O–I bond lengths. In the eighth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There is one shorter (1.98 Å) and one longer (2.01 Å) O–I bond length. There are three inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to five O atoms. In the second I site, I is bonded in a 4-coordinate geometry to four O atoms. In the third I site, I is bonded in a 5-coordinate geometry to five O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiUP(H4O5)2 by Materials Project

Li(H2O)4UPO6 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of two Li(H2O)4 clusters and one UPO6 sheet oriented in the (0, 0, 1) direction. In each Li(H2O)4 cluster, Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.99 Å. There are two 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. O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the UPO6 sheet, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (1.81 Å) and four longer (2.31 Å) U–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All P–O bond lengths are 1.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH6SO6 by Materials Project

MnH6SO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two MnH6SO6 ribbons oriented in the (1, 0, 0) direction. Mn2+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Mn–H bond length is 2.31 Å. There are a spread of Mn–O bond distances ranging from 2.14–2.52 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 one Mn2+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 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 0.98 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. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.55 Å) and one longer (1.56 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one S4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Mn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5NO4 by Materials Project

K5NO4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one K5NO4 sheet oriented in the (0, 0, 1) direction. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a single-bond geometry to one O2- atom. The K–O bond length is 2.50 Å. In the second K1+ site, K1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are two shorter (2.65 Å) and one longer (2.66 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.06 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form distorted corner-sharing KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.59–2.85 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.62–2.96 Å. N3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.34–1.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one N3+ atom. In the second O2- site, O2- is bonded to three K1+ and one N3+ atom to form distorted OK3N trigonal pyramids that share a cornercorner with one OK5 trigonal bipyramid and corners with two equivalent OK3N trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one N3+ atom. In the fourth O2- site, O2- is bonded to five K1+ atoms to form distorted OK5 trigonal bipyramids that share corners with two equivalent OK5 trigonal bipyramids and a cornercorner with one OK3N trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Atomic-scale insights into topotactic transformations in an extra-large-pore zeolite using time-resolved 3D electron diffraction

Understanding the atomic-scale structural dynamics of phase transformations is crucial for developing materials and tailoring their properties. However, many materials are obtained as polycrystalline powders with large unit cells and/or complex structures, making it challenging to investigate detailed structural changes using conventional X-ray diffraction techniques. Here we employ time-resolved three-dimensional electron diffraction to reveal the topotactic reactions and transformations that convert the extra-large-pore silicate zeolite ECNU-45 into ECNU-46. ECNU-45 features three-dimensional interconnecting 24 × 10 × 10-ring channels, while ECNU-46 consists of one-dimensional 24-ring channels connected to 10-ring pockets. ECNU-45 and ECNU-46 are both examples of pure silicate zeolites with pore openings larger than 22-ring. Our findings indicate changes at six distinct tetrahedral silicon sites, involving atom displacement, addition and removal of framework atoms through bond breakage and formation. This work presents the synthesis of zeolites and also provides atomic-level insights into the dynamic processes of topotactic reactions. Our results have implications for advancing materials engineering and understanding complex solid-state reactions at an atomic scale.

Inorganic chemistry↗
DOE OSTI2020

Materials Data on IOF3 by Materials Project

OIF3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four OIF3 clusters. O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.77 Å. I5+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. There are a spread of I–F bond distances ranging from 1.89–1.98 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one I5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Chlorination of Hydrogenated Silicon Nanosheets Revealed by Solid-State Nuclear Magnetic Resonance Spectroscopy

We report two-dimensional silicon nanosheets (Si-NS) synthesized by topotactic deintercalation of CaSi 2 are hypothesized to consist of buckled layers of sp 3 -hybridized silicon atoms that are bonded to three other framework Si atoms and a terminal atom or functional group such as H, Cl, or OH. Here, we apply 1 H{ 35 Cl} and 29 Si{ 35 Cl} Resonance-Echo Saturation-Pulse DOuble-Resonance (RESPDOR) solid-state NMR experiments to directly confirm the presence of chlorinated Si atoms within Si-NS. Plotting the 1 H{ 35 Cl} RESPDOR dephasing as a function of the 35 Cl saturation pulse offset reveals that the 35 Cl quadrupolar coupling constant (C Q ) is 38 MHz, consistent with Cl atoms that are covalently bonded to silicon. Modeling the 1 H{ 35 Cl} RESPDOR dephasing curve shows that the Si–Si interlayer spacing is approximately 6 Å. Plane-wave density functional theory (DFT) calculations show that the direct band gap transition of the Si-NS decreases with increasing chlorination and hydroxylation, suggesting that the band gap of Si-NS can be tuned by modifying the terminal atoms or functional groups.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on HC2 by Materials Project

C2H crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two coronene molecules. there are twelve inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to one C+0.50- and one H1+ atom. The C–C bond length is 1.42 Å. The C–H bond length is 1.09 Å. In the second C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. All C–C bond lengths are 1.43 Å. In the third C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. The C–C bond length is 1.42 Å. In the fourth C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. Both C–C bond lengths are 1.43 Å. In the fifth C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to one C+0.50- and one H1+ atom. The C–H bond length is 1.09 Å. In the sixth C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to one C+0.50- and one H1+ atom. The C–C bond length is 1.42 Å. The C–H bond length is 1.09 Å. In the seventh C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. The C–C bond length is 1.43 Å. In the eighth C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. The C–C bond length is 1.42 Å. In the ninth C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to one C+0.50- and one H1+ atom. The C–H bond length is 1.09 Å. In the tenth C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. Both C–C bond lengths are 1.43 Å. In the eleventh C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to one C+0.50- and one H1+ atom. The C–H bond length is 1.09 Å. In the twelfth C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to one C+0.50- and one H1+ atom. The C–H bond length is 1.09 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H7NO6 by Materials Project

NH7O6 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two NH7O6 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. 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 distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. In the sixth 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 seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.30 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.30 Å) H–O bond length. In the tenth 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 eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth 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 (1.62 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth 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 (1.62 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. The O–H bond length is 1.62 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of O–H bond distances ranging from 1.01–1.14 Å. In the eleventh O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. There are one shorter (0.97 Å) and one longer (1.02 Å) O–H bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ru4C12N2O13 by Materials Project

Ru4N2O(CO)12 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of forty-eight formaldehyde molecules and four Ru4N2O clusters. In each Ru4N2O cluster, there are four inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a single-bond geometry to one N3- atom. The Ru–N bond length is 1.93 Å. In the second Ru2+ site, Ru2+ is bonded in a distorted L-shaped geometry to two N3- atoms. There are one shorter (2.06 Å) and one longer (2.20 Å) Ru–N bond lengths. In the third Ru2+ site, Ru2+ is bonded in a distorted L-shaped geometry to two N3- atoms. There are one shorter (2.06 Å) and one longer (2.21 Å) Ru–N bond lengths. In the fourth Ru2+ site, Ru2+ is bonded in a single-bond geometry to one N3- atom. The Ru–N bond length is 1.93 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ru2+ and one O2- atom. The N–O bond length is 1.21 Å. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ru2+ atoms. O2- is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗