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At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca12Al11Si3Cl5O32 by Materials Project

Ca12Al11Si3O32Cl5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, corners with four AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.64 Å. The Ca–Cl bond length is 2.77 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with four CaClO6 pentagonal bipyramids, and edges with three AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.51 Å. The Ca–Cl bond length is 2.81 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.62 Å. The Ca–Cl bond length is 2.76 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with four CaClO6 pentagonal bipyramids, and edges with three AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.54 Å. The Ca–Cl bond length is 2.82 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, and edges with three AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.53 Å. The Ca–Cl bond length is 2.81 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.57 Å. The Ca–Cl bond length is 2.76 Å. In the seventh Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.56 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.60 Å. The Ca–Cl bond length is 2.76 Å. In the ninth Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, corners with four AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. The Ca–Cl bond length is 2.76 Å. In the tenth Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.55 Å. The Ca–Cl bond length is 2.75 Å. In the eleventh Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, and edges with three AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.64 Å. The Ca–Cl bond length is 2.80 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.50 Å. There are eleven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with three CaClO6 pentagonal bipyramids. There is one shorter (1.75 Å) and three longer (1.79 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with three CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with three CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four CaClO6 pentagonal bipyramids, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.78 Å) Al–O bond length. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There is three shorter (1.75 Å) and one longer (1.80 Å) Al–O bond length. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four CaClO6 pentagonal bipyramids, corners with four AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. All Al–O bond lengths are 1.77 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with three CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There is one shorter (1.61 Å) and three longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted corner-sharing OCa2Al2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share a cornercorner with one OCa3Al tetrahedra and corners with four OCa2Al2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with two OCa3Al tetrahedra and a cornercorner with one OCa2Al2 trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share a cornercorner with one OCa3Al tetrahedra, corners with two OCa2Al2 trigonal pyramids, and an edgeedge with one OCa2Al2 trigonal pyramid

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Ni(ClO2)6 by Materials Project

(CdCl2)2Ni(O3Cl)2(O2)3 crystallizes in the orthorhombic Fdd2 space group. The structure is one-dimensional and consists of twenty-four hydrogen peroxide molecules; eight Ni(O3Cl)2 clusters; and eight CdCl2 ribbons oriented in the (1, 0, 0) direction. In each Ni(O3Cl)2 cluster, Ni is bonded in a distorted trigonal pyramidal geometry to four O atoms. There are two shorter (1.82 Å) and two longer (2.23 Å) Ni–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one Cl atom. The O–Cl bond length is 1.66 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. Cl is bonded in a single-bond geometry to one O atom. In each CdCl2 ribbon, Cd is bonded in a square co-planar geometry to four Cl atoms. There are two shorter (2.56 Å) and two longer (2.58 Å) Cd–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two equivalent Cd atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Origin of the isotopic composition of natural perchlorate: Experimental results for the impact of reaction pathway and initial ClO x reactant

Natural perchlorate (ClO 4 - ) exists in many places on Earth, in lunar regolith, meteorites, and on the surface of Mars. Terrestrial natural ClO 4 - has widely variable Cl and O stable isotopic compositions (δ 37 Cl, δ 18 O, Δ 17 O). The δ 18 O and Δ 17 O values of ClO 4 - from the most hyper-arid locations co-vary. ClO 4 - from less arid areas has relatively little 17 O excess and poor Δ 17 O-δ 18 O correlation. ClO 4 - from the Atacama Desert has unusually low δ 37 Cl (<-10‰) and exhibits a positive correlation between δ 37 Cl and δ 18 O, while the δ 37 Cl of ClO 4 - from all other locations varies between -5 and +7‰ with no δ 37 Cl-δ 18 O covariation. To evaluate the impact of different precursors (ClO x ) and reaction pathways on the isotopic composition of ClO 4 - , we measured the isotopic composition of ClO 4 - produced in the laboratory by UV or O 3 mediated aqueous oxidation of Cl-, OCl-, ClO2-, and ClO2° as well as O 3 mediated oxidation of dry NaCl. ClO x oxidation in aqueous or dry systems enriched in O 3 produced ClO 4 - with Δ 17 O values that generally increased with the number of O atoms required and included evidence that the site-specific 17 O anomaly in O 3 was preferentially transferred to ClO 4 - . Based on the inferred number of O atoms sourced from O 3 , and known Cl and O reaction pathways, it appears that ClO 2 ° and ClO 3 * were required intermediates in the production of ClO 4 - in the O 3 experiments. ClO x aqueous oxidation by UV irradiation produced ClO 4 - with a large range of δ 18 O values and little or no 17 O anomaly. ClO 3 - was produced to a much greater extent than ClO 4 - in all experiments except dry oxidation of NaCl by O 3 . The isotopic composition of ClO 3 - was distinct from that of ClO 4 - produced from the same initial reactants. Combined results of O 3 and UV mediated reactions largely bracketed the range of natural ClO 4 - δ 18 O and Δ 17 O values as well as δ 37 Cl values of non-Atacama natural samples, but no conditions produced the low δ 37 Cl values of Atacama ClO 4 - . Finally, our results indicate that variation in production mechanisms, possibly combined with isotopically variable precursors, could be responsible for much of the observed isotopic variation in natural ClO 4 - and ClO 3 - .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Exploring the Role of Neutral 4-Amino-1,2,4-triazole in the Formation of Hexanuclear f-Element Hydrolysis Products

Our recent observations of an unexpected Ce(III) hydrolysis product from the reaction of 4-amino-1,2,4-triazole (4-NH 2 -1,2,4-Triaz) with CeCl 3 ·7H 2 O, [Ce 6 (μ 3 -O) 4 (μ 3 -OH) 2 (μ 3 -Cl) 2 (Cl) 6 (μ 2 -4-NH 2 -1,2,4-Triaz) 12 ]·7H 2 O, the first high-nuclearity lanthanide complex where all Ln atoms are connected pairwise through 12 N-donor ligands or 12 neutral bridging ligands of any type, prompted us to explore the utility of this ligand in trapping additional f-element examples. Reactions of LnCl 3 ·6H 2 O (Ln = Nd, Eu, Ho) with a large excess of 4-NH 2 -1,2,4-Triaz (20 equiv) and with the addition of small amounts of water to help solubilize the metal salts led to the isolation of the unique hydrolysis products [Nd 6 (μ 3 -OH) 8 Cl 6 (μ 2 -4-NH 2 -1,2,4-Triaz) 12 ][Cl 4 ]·2H 2 O, [Eu 6 (μ 6 -Cl) 0.23 (μ 3 -O 0.77 ) 4 (μ 3 -O) 2.6 (μ 3 -Cl) 0.4 Cl 6 (μ 2 -4-NH 2 -1,2,4-Triaz) 12 ], and [Ho 6 (μ 6 -Cl) 0.21 (μ 3 -O 0.79 ) 4 (μ 3 -OH) 2 Cl 6 (μ 2 -4-NH 2 -1,2,4-Triaz) 12 ][Cl] 3.4 . Here, we also report a Ce(III) analogue prepared in glassware contaminated with Pb(OAc) 2 , namely, [Ce 6 (μ 3 -OH) 8 (BrPbBr 5 )(μ 2 -4-NH 2 -1,2,4-Triaz) 11.5 (OH 2 ) 6 ][Pb 0.84 Br 4.2 ][Br] 3.8 ·2(4-NH 2 -1,2,4-Triaz)·3.6H 2 O. The Nd(III) complex is the structurally most ordered with a clear [Nd 6 (μ 3 -OH) 8 ] cluster core, while the Eu(III) and Ho(III) compounds contain partial occupancy of a μ 6 position and thus result in an incomplete Ln 6 O 9 cluster core formation. The crystallographic results suggest that the 4-NH 2 -1,2,4-Triaz ligand brings Ln(III) ions together, followed by the formation of an Ln 6 O 8 or Ln 6 O 9 core with whatever remaining anions or ligands can be incorporated. Given the complexity of the hydrolysis products of nuclear waste, we expect to continue to find a myriad of closely related complex structures of these types for the f-elements.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

Mechanistic Insights into Visible-Light-Induced ATRA Reactions Powered by the Symbiotic Relationship between Cu(II)/Cu(I) Phenanthroline Complexes

As photoredox catalysis continues to yield promising chemical transformations, there is an increased need to understand how specific photocatalysts function to improve reaction efficiencies while expanding their scope. Copper-phenanthroline-based photocatalysts such as Cu II (dap)Cl 2 (dap = 2,9-di(p-anisyl)-1,10-phenanthroline) and [Cu I (dap) 2 ]Cl were both found to be equally capable of olefin activation through electrophilic atom transfer radical addition (ATRA) reactions. Although these molecular catalysts have proven successful, many intermediates suggested in the proposed catalytic cycles have never been detected. One undetermined aspect in this chemistry is related to how one equivalent of Cu II (dap)Cl 2 generates half of an equivalent of [Cu I (dap) 2 ] + during the photocatalytic sequence. To this end, we initially used more synthetically accessible model systems, namely, [Cu I (dpp) 2 ]Cl and Cu II (dpp)Cl 2 (dpp = 2,9-diphenyl-1,10-phenanthroline), to glean detailed mechanistic insights into this unusual symbiotic relationship. We directly detected several intermediates involved in the ATRA photocatalytic cycle using these model chromophores in conjunction with electronic spectroscopy, infrared matrix-assisted laser desorption electrospray ionization (IR-MALDESI) mass spectrometry, electronic structure calculations, EPR spin-trap experiments, and 1 H NMR spectroscopy. We found that the unique ligand lability and coordinating properties of acetonitrile enable both the in situ oxidation of [Cu I (dpp) 2 ] + by tosyl chloride into Cu II (dpp)Cl 2 and the visible-light-induced homolysis of the Cu II –Cl bond, which initiates the conversion to the Cu I species [Cu I (dpp) 2 ][Cu I Cl 2 ]. Here, the combined findings from the present study of the catalytic cycle demonstrate that the symbiotic relationship between Cu II (dpp)Cl 2 and [Cu I (dpp) 2 ] + , as well as between Cu II (dap)Cl 2 and [Cu I (dap) 2 ] + , is the critical factor enabling the ATRA photoreaction by departing from either photocatalyst.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Enhanced Selectivity for C 2 H 4 Production from C 2 H 6 on Partially Chlorinated IrO 2 (110) Surfaces

Modifying metal oxide surfaces to limit their oxidizing activity can provide a means of improving catalytic selectivity toward the partial oxidation of light alkanes. Here, in this study, we investigated the oxidation of C 2 H 6 on Cl-modified IrO 2 (110) surfaces using temperature-programmed reaction spectroscopy (TPRS) and first-principles microkinetic modeling. We find that substituting Cl for O in the IrO 2 (110) surface enhances the selectivity for C 2 H 6 conversion to C 2 H 4 during TPRS by suppressing extensive oxidation to CO x products, while also either enhancing C 2 H 4 production or altering it to a lesser extent, depending on the initial C 2 H 6 coverage. The C 2 H 4 selectivity increased with increasing C 2 H 6 and Cl coverage, but reached a limiting value below 50%. The Cl coverage changed negligibly during C 2 H 6 oxidation, and the surface reactivity decreased only marginally for Cl coverages up to 0.5 ML (monolayer). TPRS simulations using a microkinetic model predict C 2 H 4 and CO x product yields as a function of the Cl coverage that agree closely with the experimental results. According to the simulations, C 2 H 6 conversion to C 2 H 4 occurs on Cl-IrO 2 (110) by the hydrogenation of C 2 H 3 * species adsorbed in blocked states, in which neighboring sites are occupied only by unreactive HO and Cl species. The microkinetic modeling shows that H-hopping away from surface HO groups provides a relatively efficient route for C 2 H 3 * to escape blocked configurations and dehydrogenate, and that this process can limit the C 2 H 4 selectivity on Cl-IrO 2 (110) under the conditions studied. Overall, our results demonstrate that Cl-substitution into IrO 2 (110) enhances the selectivity for C 2 H 4 production from C 2 H 6 and provides insights into the reaction mechanism that can guide strategies to further improve the C 2 H 4 selectivity.

IrO2↗
NASA NTRS2009

Chlorine Abundances in Martian Meteorites

Chlorine measurements made in martian surface rocks by robotic spacecraft typically give Chlorine (Cl) abundances of approximately 0.1-0.8%. In contrast, Cl abundances in martian meteorites appear lower, although data is limited, and martian nakhlites were also subjected to Cl contamination by Mars surface brines. Chlorine abundances reported by one lab for whole rock (WR) samples of Shergotty, ALH77005, and EET79001 range 108-14 ppm, whereas Cl in nakhlites range 73-1900 ppm. Measurements of Cl in various martian weathering phases of nakhlites varied 0.04-4.7% and reveal significant concentration of Cl by martian brines Martian meteorites contain much lower Chlorine than those measured in martian surface rocks and give further confirmation that Cl in these surface rocks was introduced by brines and weathering. It has been argued that Cl is twice as effective as water in lowering the melting point and promoting melting at shallower martian depths, and that significant Cl in the shergottite source region would negate any need for significant water. However, this conclusion was based on experiments that utilized Cl concentrations more analogous to martian surface rocks than to shergottite meteorites, and may not be applicable to shergottites.

Bogard, D.D.↗
DOE OSTI2020

Materials Data on H7ClO7 by Materials Project

H7O3ClO4 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight ClO4 clusters and eight H7O3 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each H7O3 cluster, there are seven 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 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 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 linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the fifth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. In the sixth 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 seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ClO3 by Materials Project

ClO3 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four hypochlorous acid;hydrate molecules and four ClO4 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc7Cl12 by Materials Project

Sc7Cl12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent Cl atoms to form edge-sharing ScCl6 octahedra. All Sc–Cl bond lengths are 2.56 Å. In the second Sc site, Sc is bonded to five Cl atoms to form ScCl5 square pyramids that share corners with six equivalent ScCl5 square pyramids, an edgeedge with one ScCl6 octahedra, and an edgeedge with one ScCl5 square pyramid. There are a spread of Sc–Cl bond distances ranging from 2.55–2.83 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three equivalent Sc atoms. In the second Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CoCl4 by Materials Project

K2CoCl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.21–3.38 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.47 Å. In the third K1+ site, K1+ is bonded to six Cl1- atoms to form distorted KCl6 pentagonal pyramids that share corners with four CoCl4 tetrahedra and an edgeedge with one CoCl4 tetrahedra. There are a spread of K–Cl bond distances ranging from 3.17–3.38 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.17–3.40 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.52 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.51 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four Cl1- atoms to form CoCl4 tetrahedra that share an edgeedge with one KCl6 pentagonal pyramid. There are a spread of Co–Cl bond distances ranging from 2.25–2.28 Å. In the second Co2+ site, Co2+ is bonded to four Cl1- atoms to form CoCl4 tetrahedra that share a cornercorner with one KCl6 pentagonal pyramid. There are a spread of Co–Cl bond distances ranging from 2.24–2.27 Å. In the third Co2+ site, Co2+ is bonded to four Cl1- atoms to form CoCl4 tetrahedra that share corners with three equivalent KCl6 pentagonal pyramids. There are a spread of Co–Cl bond distances ranging from 2.25–2.28 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Co2+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Co2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Co2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Co2+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Co2+ atom. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Co2+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Co2+ atom. In the ninth Cl1- site, Cl1- is bonded to four K1+ and one Co2+ atom to form a mixture of distorted corner and edge-sharing ClK4Co trigonal bipyramids. In the tenth Cl1- site, Cl1- is bonded to four K1+ and one Co2+ atom to form a mixture of distorted corner and edge-sharing ClK4Co trigonal bipyramids. In the eleventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Co2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH2ClO5 by Materials Project

AgH2O5Cl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two AgH2O5Cl sheets oriented in the (0, 0, 1) direction. Ag is bonded in a 7-coordinate geometry to five O atoms. There are a spread of Ag–O bond distances ranging from 2.44–2.76 Å. There are two 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 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Ag and two H atoms. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a 1-coordinate geometry to one Ag and one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ag and one Cl atom. The O–Cl bond length is 1.48 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ag and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3ClO5 by Materials Project

H3OClO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two H3OClO4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.48 Å. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ICl3 by Materials Project

ICl3 is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ICl3 cluster. I is bonded in a rectangular see-saw-like geometry to four Cl atoms. There are a spread of I–Cl bond distances ranging from 2.39–2.74 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one I atom. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent I atoms. In the third Cl site, Cl is bonded in a single-bond geometry to one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cl2O7 by Materials Project

O7Cl2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four O7Cl2 clusters. there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Cl atoms. Both O–Cl bond lengths are 1.77 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. Cl is bonded to four O atoms to form corner-sharing ClO4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeCl by Materials Project

SeCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 10025-68-0 molecules. there are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted water-like geometry to one Se and one Cl atom. The Se–Se bond length is 2.24 Å. The Se–Cl bond length is 2.26 Å. In the second Se site, Se is bonded in a distorted water-like geometry to one Se and one Cl atom. The Se–Cl bond length is 2.26 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Se atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH2ClO5 by Materials Project

NaH2O5Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent ClO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Na–O bond distances ranging from 2.40–2.42 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent ClO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Na–O bond distances ranging from 2.38–2.45 Å. There are two 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. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.46 Å. In the fifth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W2Se17Cl12 by Materials Project

W2Se17Cl12 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one W2Se17Cl12 sheet oriented in the (0, 1, 0) direction. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.34 Å) and two longer (2.37 Å) W–Cl bond lengths. In the second W6+ site, W6+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of W–Cl bond distances ranging from 2.32–2.40 Å. There are seventeen inequivalent Se sites. In the first Se site, Se is bonded in a distorted water-like geometry to two Se atoms. There are one shorter (2.32 Å) and one longer (2.46 Å) Se–Se bond lengths. In the second Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.39 Å. In the third Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.33 Å. In the fourth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.41 Å. In the fifth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.28 Å. In the sixth Se site, Se is bonded in a 4-coordinate geometry to two Se and two Cl1- atoms. The Se–Se bond length is 2.56 Å. There are one shorter (3.60 Å) and one longer (3.62 Å) Se–Cl bond lengths. In the seventh Se site, Se is bonded in a 4-coordinate geometry to three Se and one Cl1- atom. The Se–Se bond length is 2.39 Å. The Se–Cl bond length is 3.51 Å. In the eighth Se site, Se is bonded in a T-shaped geometry to two Se and one Cl1- atom. The Se–Se bond length is 2.36 Å. The Se–Cl bond length is 3.46 Å. In the ninth Se site, Se is bonded in a T-shaped geometry to two Se and one Cl1- atom. The Se–Se bond length is 2.35 Å. The Se–Cl bond length is 3.37 Å. In the tenth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.39 Å. In the eleventh Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Se atoms. There are one shorter (2.46 Å) and one longer (2.56 Å) Se–Se bond lengths. In the twelfth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.28 Å. In the thirteenth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.40 Å. In the fourteenth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.34 Å. In the fifteenth Se site, Se is bonded in a distorted water-like geometry to two Se and one Cl1- atom. The Se–Se bond length is 2.38 Å. The Se–Cl bond length is 3.62 Å. In the sixteenth Se site, Se is bonded in a T-shaped geometry to two Se and one Cl1- atom. The Se–Se bond length is 2.32 Å. The Se–Cl bond length is 3.43 Å. In the seventeenth Se site, Se is bonded in a 2-coordinate geometry to two Se and two Cl1- atoms. There are one shorter (3.54 Å) and one longer (3.61 Å) Se–Cl bond lengths. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ and two Se atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and two Se atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and one Se atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ and one Se atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and two Se atoms. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and one Se atom.

36 MATERIALS SCIENCE↗