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At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Resistivity and magnetoresistance properties of R 2 NiSi 3 (R = Gd, Dy, Ho, Er, Tm) compounds

The resistivity and magnetoresistance behaviour of the hexagonal intermetallic compounds R 2 NiSi 3 (R = Gd, Dy, Ho, Er, and Tm) are reported here. All the studied polycrystalline compounds exhibit metallic behavior along with additional magnetic anomalies at low temperatures. A well-defined resistivity minima is observed in Gd 2 NiSi 3 and Dy 2 Ni 0.87 Si 2.95 at a temperature much higher than their respective magnetic transition temperatures. The anomaly has been ascribed to the charge carrier localization caused by magnetic precursor effect. Magnetic field induced crossover from positive to negative magnetoresistance (MR) behavior associated with antiferromagnetic ground state is evidenced for Gd 2 NiSi 3 and Er 2 NiSi 3 in the low temperature region. Although Tm 2 Ni 0.93 Si 2.93 does not exhibit any long range magnetic order down to 2 K, a sudden drop in resistivity behavior is observed below ~10 K. Furthermore, presence of short range magnetic correlation observed in a wide temperature range, much beyond their respective magnetic ordering temperatures, has been argued to be responsible for achieving finite negative MR for all the compounds. Additionally, a subtle resemblance between the observed transport anomalies and the magnetic properties of these systems has been discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Influence of controlled disorder on the dipolar spin-ice state of Ho-based pyrochlores

Pyrochlore magnets of the form 𝑅 2 ⁢𝐵 2 ⁢O 7 , in which rare-earth ions on the 𝑅 site form a three-dimensional network of corner-sharing tetrahedra, provide a canonical setting for geometrical frustration. Ho-based pyrochlores host a dipolar spin-ice ground state, characterized by Ising moments constrained by the ice rules and elementary excitations analogous to magnetic monopoles. Here, in this work, we examine how controlled chemical disorder influences this state by introducing site mixing on the nonmagnetic 𝐵 site in two compounds. Ho 2⁢ GaSbO 7 contains only Ga 3+ /Sb 5+ charge disorder, whereas Ho 2 ⁢ScSbO 7 exhibits both charge and substantial size disorder arising from the large ionic-radius mismatch between Sc 3+ and Sb 5+ . Although both materials retain the pyrochlore structure, neutron-scattering measurements reveal a reduced correlation length for the 𝑅/𝐵-site cation ordering and enhanced local structural distortions in Ho 2 ⁢ScSbO 7 . Despite these structural differences, bulk thermodynamic measurements and magnetic diffuse scattering demonstrate that both systems exhibit the defining signatures of a dipolar spin-ice state. Low-energy inelastic neutron spectroscopy further uncovers broad magnetic excitations that develop within the dipolar spin-ice regime, a feature absent in pristine Ho pyrochlores and indicative of disorder-induced splitting of the non-Kramers ground-state doublet. Together, these results show that controlled disorder generates tunable transverse-field-driven quantum fluctuations in Ho-based pyrochlores, although the dipolar spin-ice state is remarkably robust to this disorder.

magnetic anisotropy↗
DOE OSTI2020

Materials Data on LiHoSe2 by Materials Project

LiHoSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent HoSe6 octahedra, corners with four equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.84 Å) and two longer (2.93 Å) Li–Se bond lengths. Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with two equivalent LiSe6 octahedra, corners with four equivalent HoSe6 octahedra, edges with four equivalent HoSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ho–Se bond lengths are 2.84 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Ho3+ atoms to form a mixture of corner and edge-sharing SeLi3Ho3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Ho3+ atoms to form a mixture of corner and edge-sharing SeLi3Ho3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Ho3+ atoms to form a mixture of corner and edge-sharing SeLi3Ho3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Ho3+ atoms to form a mixture of corner and edge-sharing SeLi3Ho3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.84 Å) and one longer (2.93 Å) Se–Li bond lengths. All Se–Ho bond lengths are 2.84 Å.

36 MATERIALS SCIENCE↗
NASA NTRS1988

Investigation of airborne lidar for avoidance of windshear hazards

The present generalized windshear hazard index is formulated in terms of wind conditions at the given aircraft position and of remotely-sensed information obtained along the extended flight path. Overall system functional requirements are addressed by comparing microwave Doppler radar, Doppler lidar, and IR radiometry candidate techniques, giving attention to airborne CO2 and Ho:YAG lidar windshear-detection systems; these furnish pilots with data on the line-of-sight component of windshear threats over as much as 1-3 km, for a warning time of 15-45 sec. While the technology for a 10.6-micron, CO2 laser-based lidar is available, additional development is required for 2-micron, Ho:YAG laser-based systems.

Targ, Russell↗
DOE OSTI2020

Materials Data on Ba4Ho(RuO4)3 by Materials Project

Ba4Ho(RuO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent HoO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.90–3.13 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one HoO6 octahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.98–3.11 Å. Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ho–O bond lengths are 2.21 Å. There are two inequivalent Ru+4.33+ sites. In the first Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent HoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.95 Å) and three longer (2.06 Å) Ru–O bond lengths. In the second Ru+4.33+ site, Ru+4.33+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent RuO6 octahedra. All Ru–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ho3+, and one Ru+4.33+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS2010

Compact, High Energy 2-micron Coherent Doppler Wind Lidar Development for NASA's Future 3-D Winds Measurement from Space

This paper presents an overview of 2-micron laser transmitter development at NASA Langley Research Center for coherent-detection lidar profiling of winds. The novel high-energy, 2-micron, Ho:Tm:LuLiF laser technology developed at NASA Langley was employed to study laser technology currently envisioned by NASA for future global coherent Doppler lidar winds measurement. The 250 mJ, 10 Hz laser was designed as an integral part of a compact lidar transceiver developed for future aircraft flight. Ground-based wind profiles made with this transceiver will be presented. NASA Langley is currently funded to build complete Doppler lidar systems using this transceiver for the DC-8 aircraft in autonomous operation. Recently, LaRC 2-micron coherent Doppler wind lidar system was selected to contribute to the NASA Science Mission Directorate (SMD) Earth Science Division (ESD) hurricane field experiment in 2010 titled Genesis and Rapid Intensification Processes (GRIP). The Doppler lidar system will measure vertical profiles of horizontal vector winds from the DC-8 aircraft using NASA Langley s existing 2-micron, pulsed, coherent detection, Doppler wind lidar system that is ready for DC-8 integration. The measurements will typically extend from the DC-8 to the earth s surface. They will be highly accurate in both wind magnitude and direction. Displays of the data will be provided in real time on the DC-8. The pulsed Doppler wind lidar of NASA Langley Research Center is much more powerful than past Doppler lidars. The operating range, accuracy, range resolution, and time resolution will be unprecedented. We expect the data to play a key role, combined with the other sensors, in improving understanding and predictive algorithms for hurricane strength and track. 1

Singh, Upendra N.↗
DOE OSTI2022

Tuning the melting point and phase stability of rare-earth oxides to facilitate their crystal growth from the melt

The challenge of growing rare-earth (RE) sesquioxide crystals can be overcome by tailoring their structural stability and melting point via composition engineering. This work contributes to the advancement of the field of crystal growth of high-entropy oxides. A compound with only small REs (Lu,Y,Ho,Yb,Er) 2 O 3 maintains a cubic C-type structure upon cooling from the melt, as observed via in-situ high-temperature neutron diffraction on aerodynamically levitated samples. On the other hand, a compound with a mixture of small and large REs (Lu,Y,Ho,Nd,La) 2 O 3 crystallizes as a mixture of a primary C-type phase with an unstable secondary phase. Crystals of compositions (Lu,Y,Ho,Nd,La) 2 O 3 and (Lu,Y,Gd,Nd,La) 2 O 3 were grown by the micro-pulling-down (mPD) method with a single monoclinic B-type phase, while a powder of (Lu,Y,Ho,Yb,Er) 2 O 3 did not melt at the maximum operating temperature of an iridium-rhenium crucible. The minimization of the melting point of the two grown crystals is attributed to the mismatch in cation sizes. The electron probe microanalysis reveals that the general element segregation behavior in the crystals depends on the composition.

36 MATERIALS SCIENCE↗
NASA NTRS1994

(abstract) Odd Hydrogen in the Atmospheres of Earth and Mars

The Martian atmosphere has many features in common with the terrestrial mesosphere. Both share similar pressure and temperature ranges, and much of the same chemistry operates in each. For example, the radical species H, OH, and H(sub 2)O, which comprise the odd hydrogen family, are of central importance in the catalytic destruction of CO and O(sub 3) in both atmospheres. The inclusion of recent chemical kinetics data, specifically temperature dependent CO(sub 2) absorption cross-sections, into our one dimensional photochemical model of the Martial atmosphere shows that oxidation of CO by odd hydrogen is too efficient. The incorporation of smaller cross sections for CO(sub 2) leads to an enhanced photolysis rate of water vapor, increasing odd hydrogen to the point where the predicted mixing ratio of CO in our model is substantially less than the observed value of 6.5 x 10(sup -4). Interestingly, most photochemical models of the terrestrial mesosphere underestimate the CO and O(sub 3) densities using currently accepted photodissociation and kinetic rate coefficients. This has also been attributed to an overabundance of odd hydrogen in the models. We shall show that agreement between models and observations of CO in the Martian atmosphere as well as of CO and O(sub 3) in the terrestrial mesosphere can be achieved by revising the rate constants for the reactions OH + HO(sub 2) and CO + OH within their published uncertainties. The fact that similar revisions alleviate discrepancies in both the terrestrial and Martian atmospheres warrants a re-evaluation of these key rate constants at the appropriate temperatures and pressures.

dioxide ozone odd hydrogen family pressure tempera↗
DOE OSTI2023

Analysis of degradation products in thermally treated TATB

Delineating the chemical composition of TATB (1,3,5-triamino-2,4,6-trinitrobenzene) residues produced from the exposure to abnormal thermal environments should lead to a better understanding of the decomposition paths. Identifying and quantifying each compound in thermally produced residues, monitors which compounds are degrading or forming along the decomposition route, as well as providing input for the kinetic models of those pathways. Here, in this paper, we report the methodology of isolating, identifying, and where possible, quantifying soluble compounds present in solid residues of thermally treated TATB (330 °C for tens of minutes). Samples were extracted with DMSO, separated using chromatography, and quantified using their absorption at 354 nm. Identification of unknown compounds was accomplished using high resolution mass spectrometry. TATB, F1 (diamino-dinitro-benzofurazan), HO-TATB (2,4,6-triamino-1-hydroxyl-3,5-dinitrobenzene), and T4A (1-chloro-3,5-dinitro-2,4,6-triaminobenzene) were trace compounds detected in the unreacted TATB. Ten more compounds that formed in the residues were structurally identified including F2 (amino-nitro-difurazan). Several more compounds were observed but not completely identified. We propose possible structures for the unknowns. Of the compounds formed, F1 was the most abundant compound reaching 4.5 % by weight of the degraded solid sample. Other degradation compounds were estimated to sum to trace levels, well below 1 %. Most compounds were new, having not been detected and identified in previous studies of production grade and thermally aged TATB. Many compounds only reached detectable concentrations after several min of thermal exposure.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Non-catalytic gas phase NO oxidation in the presence of decane

In this study, experiments without a catalyst revealed that NO was oxidized in a diesel exhaust gas phase mixture due to the presence of n -C 10 H 22 (decane). This reaction was observed to occur following the low temperature oxidation catalyst test protocol (LTC-D) defined by U.S. DRIVE. The purpose of LTC-D conditions is to simulate an aftertreatment diesel combustion gas mixture in order to test candidate catalyst materials. 100% NO conversion was observed, without a catalyst, after beginning to react at 330 °C accompanied by consumption of decane. After experiments that isolated hydrocarbons, ethylene was also observed to facilitate NO oxidation to a lesser degree (>470 °C). Density functional theory (DFT) calculations were conducted to investigate thermodynamically-possible initiating elementary steps during n -C 10 H 22 consumption and NO oxidation. Two feasible intermediate radicals to oxidize NO to NO 2 are ·C 10 H 21 O 2 and ·HO

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

New laser materials for laser diode pumping

The potential advantages of laser diode pumped solid state lasers are many with high overall efficiency being the most important. In order to realize these advantages, the solid state laser material needs to be optimized for diode laser pumping and for the particular application. In the case of the Nd laser, materials with a longer upper level radiative lifetime are desirable. This is because the laser diode is fundamentally a cw source, and to obtain high energy storage, a long integration time is necessary. Fluoride crystals are investigated as host materials for the Nd laser and also for IR laser transitions in other rare earths, such as the 2 micron Ho laser and the 3 micron Er laser. The approach is to investigate both known crystals, such as BaY2F8, as well as new crystals such as NaYF8. Emphasis is on the growth and spectroscopy of BaY2F8. These two efforts are parallel efforts. The growth effort is aimed at establishing conditions for obtaining large, high quality boules for laser samples. This requires numerous experimental growth runs; however, from these runs, samples suitable for spectroscopy become available.

Jenssen, H. P.↗
NASA NTRS1992

Two micron laser development for atmospheric remote sensing at NASA Langley Research Center

The topics addressed are: (1) eye safety revision of infrared MPE; (2) Tm:Ho dynamics characterization, which includes spectroscopy, laser experiments, and modeling; and (3) Q.M. model calculation, which includes energy levels, electric and magnetic dipole transition probabilities, lifetimes, branching ratios, absorption spectra, and emission spectra; (3) Q.M. model calculation; and (4) heat propagation in a laser rod.

Brockman, Philip↗
NASA NTRS1991

Coherent Doppler lidar for automated space vehicle, rendezvous, station-keeping and capture

Recent advances in eye-safe, short wavelength solid-state lasers offer real potential for the development of compact, reliable, light-weight, efficient coherent lidar. Laser diode pumping of these devices has been demonstrated, thereby eliminating the need for flash lamp pumping, which has been a major drawback to the use of these lasers in space based applications. Also these lasers now have the frequency stability required to make them useful in coherent lidar, which offers all of the advantages of non-coherent lidar, but with the additional advantage that direct determination of target velocity is possible by measurement of the Doppler shift. By combining the Doppler velocity measurement capability with the inherent high angular resolution and range accuracy of lidar it is possible to construct Doppler images of targets for target motion assessment. A coherent lidar based on a Tm,Ho:YAG 2-micrometer wavelength laser was constructed and successfully field tested on atmospheric targets in 1990. This lidar incorporated an all solid state (laser diode pumped) master oscillator, in conjunction with a flash lamp pumped slave oscillator. Solid-state laser technology is rapidly advancing, and with the advent of high efficiency, high power, semiconductor laser diodes as pump sources, all-solid-state, coherent lidars are a real possibility in the near future. MSFC currently has a feasibility demonstration effort under way which will involve component testing, and preliminary design of an all-solid-state, coherent lidar for automatic rendezvous, and capture. This two year effort, funded by the Director's Discretionary Fund is due for completion in 1992.

Dunkin, James A.↗
NASA NTRS2009

Development of a Compact, Pulsed, 2-Micron, Coherent-Detection, Doppler Wind Lidar Transceiver; and Plans for Flights on NASA's DC-8 and WB-57 Aircraft

We present results of a recently completed effort to design, fabricate, and demonstrate a compact lidar transceiver for coherent-detection lidar profiling of winds. The novel high-energy, 2-micron, Ho:Tm:LuLiF laser technology developed at NASA Langley was employed to permit study of the laser technology currently envisioned by NASA for global coherent Doppler lidar measurement of winds in the future. The 250 mJ, 10 Hz compact transceiver was also designed for future aircraft flight. Ground-based wind profiles made with this transceiver will be presented. NASA Langley is currently funded to build complete Doppler lidar systems using this transceiver for the DC-8 and WB-57 aircraft. The WB-57 flights will present a more severe environment and will require autonomous operation of the lidar system. The DC-8 lidar system is a likely component of future NASA hurricane research. It will include real-time data processing and display, as well as full data archiving. We will attempt to co-fly on both aircraft with a direct-detection Doppler wind lidar system being prepared by NASA Goddard Space Flight Center.

Kavaya, Michael J.↗
NASA NTRS2012

Metasomatic Control of Water in Garnet and Pyroxene from Kaapvaal Craton Mantle Xenoliths

Fourier transform infrared spectrometry (FTIR) and laser ablation inductively coupled plasma mass spectrometry (LA-ICPMS) were used to determine water, rare earth (REE), lithophile (LILE), and high field strength (HFSE) element contents in garnet and pyroxene from mantle xenoliths, Kaapvaal craton, southern Africa. Water enters these nominally anhydrous minerals as protons bonded to structural oxygen in lattice defects. Pyroxene water contents (150-400 ppm in clinopyroxene; 40-250 ppm in orthopyroxene) correlate with their Al, Fe, Ca and Na and are homogeneous within a mineral grains and a xenolith. Garnets from Jagersfontein are chemically zoned for Cr, Ca, Ti and water contents. Garnets contain 0 to 20 ppm H2 Despite the fast diffusion rate of H in mantle m inerals, the observations above indicate that the water contents of mantle xenolith minerals were not disturbed during kimberlite entrainment and that the measured water data represent mantle values. Trace elements in all minerals show various degrees of light REE and LILE enrichments indicative of minimal to strong metasomatism. Water contents of peridotite minerals from the Kaapvaal lithosphere are not related to the degree of depletion of the peridotites. Instead, metasomatism exerts a clear control on the amount of water of mantle minerals. Xenoliths from each location record specific types of metasomatism with different outcomes for the water contents of mantle minerals. At pressures . 5.5 GPa, highly alkaline melts metasomatized Liqhobong and Kimberley peridotites, and increased the water contents of their olivine, pyroxenes and garnet. At higher pressures, the circulation of ultramafic melts reacting with peridotite resulted in co-variation of Ca, Ti and water at the edge of garnets at Jagersfontein, overall decreasing their water content, and lowered the water content of olivines at Finsch Mine. The calculated water content of these melts varies depending on whether the water content of the peridotite (2 wt% HO. 2O) or individual m inerals (<0.5-13 wt% H2O) are used, and also depend on the mineral-melt water partition coefficients. These metasomatic events are thought to have occurred during the Archean and Proterozoic, meaning that the water contents measured here have been preserved since that time and can be used to investigate viscocity and longevity of cratonic mantle roots.

Peslier, Anne H.↗
DOE OSTI2023

Stabilization Of The CN 3 5− Anion In Recoverable High‐pressure Ln 3 O 2 (CN 3 ) (Ln=La, Eu, Gd, Tb, Ho, Yb) Oxoguanidinates

Abstract A series of isostructural Ln 3 O 2 (CN 3 ) (Ln=La, Eu, Gd, Tb, Ho, Yb) oxoguanidinates was synthesized under high‐pressure (25–54 GPa) high‐temperature (2000–3000 K) conditions in laser‐heated diamond anvil cells. The crystal structure of this novel class of compounds was determined via synchrotron single‐crystal X‐ray diffraction (SCXRD) as well as corroborated by X‐ray absorption near edge structure (XANES) measurements and density functional theory (DFT) calculations. The Ln 3 O 2 (CN 3 ) solids are composed of the hitherto unknown CN 3 5− guanidinate anion—deprotonated guanidine. Changes in unit cell volumes and compressibility of Ln 3 O 2 (CN 3 ) (Ln=La, Eu, Gd, Tb, Ho, Yb) compounds are found to be dictated by the lanthanide contraction phenomenon. Decompression experiments show that Ln 3 O 2 (CN 3 ) compounds are recoverable to ambient conditions. The stabilization of the CN 3 5− guanidinate anion at ambient conditions provides new opportunities in inorganic and organic synthetic chemistry.

Chemistry↗
DOE OSTI2021

Magnetocapacitance effect and magnetoelectric coupling in type-II multiferroic HoFeWO 6

We have investigated the multiferroicity and magnetoelectric (ME) coupling in HoFeWO 6 . With a noncentrosymmetric polar structure (space group Pna2 1 ) at room temperature, this compound shows an onset of electric polarization with an antiferromagnetic ordering at the Néel temperature (T N ) of 17.8 K. The magnetic properties of the polycrystalline samples were studied by DC and AC magnetization and heat capacity measurements. The metamagnetic behavior at low temperatures was found to be directly related to the dielectric properties of the compound. In particular, field-dependent measurements of capacitance show a magnetocapacitance (MC) effect with double-hysteresis loop behavior in direct correspondence with the magnetization. Our x-ray diffraction results show the Pna2 1 structure down to 8 K and suggest the absence of a structural phase transition across T N . Soft x-ray absorption spectroscopy and soft x-ray magnetic circular dichroism (XMCD) measurements at the Fe L 2,3 and Ho M 4,5 edges revealed the oxidation state of Fe and Ho cations to be 3+. Fe L 2,3 XMCD further shows that Fe 3+ cations are antiferromagnetically ordered in a noncollinear fashion with spins arranged 90° with respect to each other. Our findings show that HoFeWO 6 is a type-II multiferroic exhibiting a MC effect. Furthermore, the observed MC effect and the change in polarization by the magnetic field, as well as their direct correspondence with magnetization, further support the strong ME coupling in this compound.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on CrH10SO9 by Materials Project

Cr(HO)6CrH10(SO5)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules, one Cr(HO)6 cluster, and one CrH10(SO5)2 cluster. In the Cr(HO)6 cluster, Cr2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.70–2.08 Å. There are three 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Cr2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cr2+ and two H1+ atoms. In the CrH10(SO5)2 cluster, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. All Cr–O bond lengths are 2.01 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 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.48 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 single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.69 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom.

36 MATERIALS SCIENCE↗