Approaches to S3 Access in a Constrained World
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Patrick Quinn↗
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Materials Data on Na12MnCu2H16(SO4)8 by Materials Project
Na12MnH16(SO4)8(Cu)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four copper molecules and one Na12MnH16(SO4)8 framework. In the Na12MnH16(SO4)8 framework, there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.43 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.55 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.74 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.47 Å. There are a spread of Na–O bond distances ranging from 2.38–2.60 Å. In the fifth Na1+ site, Na1+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.46 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.03 Å. Mn7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.20–2.23 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent S3+ sites. In the first S3+ site, S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.53 Å) and one longer (1.54 Å) S–O bond length. In the second S3+ site, S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.53 Å. In the third S3+ site, S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.52–1.54 Å. In the fourth S3+ site, S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.55 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one S3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S3+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and one S3+ atom to form distorted corner-sharing ONa3S tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S3+ atom. In the seventh O2- site, O2- is bonded to three Na1+ and one S3+ atom to form distorted corner-sharing ONa3S tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S3+ atom. In the tenth O2- site, O2- is bonded to two Na1+, one Mn7+, and one S3+ atom to form distorted ONa2MnS trigonal pyramids that share corners with two equivalent ONa3S tetrahedra, corners with two ONa2MnS trigonal pyramids, and an edgeedge with one ONa2MnS trigonal pyramid. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn7+, and one S3+ atom. In the thirteenth O2- site, O2- is bonded to two Na1+, one Mn7+, and one S3+ atom to form distorted ONa2MnS trigonal pyramids that share corners with two ONa3S tetrahedra, corners with two ONa2MnS trigonal pyramids, and an edgeedge with one ONa2MnS trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one S3+ atom. In the fifteenth O2- site, O2- is bonded in a water-like geometry to two Na1+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.
36 MATERIALS SCIENCE↗
Materials Data on BaTeS4O9 by Materials Project
(BaTe(SO3)2)2(S)4(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of six hydrogen peroxide molecules; eight hydrogen sulfide molecules; and two BaTe(SO3)2 ribbons oriented in the (0, 1, 0) direction. In each BaTe(SO3)2 ribbon, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.20 Å. Te4+ is bonded in a distorted single-bond geometry to one O2- atom. The Te–O bond length is 2.87 Å. There are two inequivalent S3+ sites. In the first S3+ site, S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. In the second S3+ site, S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ and one S3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and one S3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one S3+ atom.
36 MATERIALS SCIENCE↗
Materials Data on Na4S2O5 by Materials Project
Na4S2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.73 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.84 Å. In the third Na1+ site, Na1+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.75 Å. In the fourth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.86 Å. There are two inequivalent S3+ sites. In the first S3+ site, S3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) S–O bond length. In the second S3+ site, S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.53–1.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one S3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one S3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one S3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S3+ atom.
36 MATERIALS SCIENCE↗
Materials Data on Ba(SO2)2 by Materials Project
Ba(SO2)2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two Ba(SO2)2 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.37 Å. There are two inequivalent S3+ sites. In the first S3+ site, S3+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. In the second S3+ site, S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one S3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S3+ atom.
36 MATERIALS SCIENCE↗
[Activities of System Studies and Simulation, Inc.]
Contents include the following: 1. Launch Vehicle Interface Work Performed: a. S3 provided to KSC the new launch inclination targets needed for the April '04 launch date. 2. Prelaunch operations work performed: a. S3 updated the staffing plan for MSFC on-console personnel\during the Final Countdown prior to launch. 3. Software Assessment Work Performed: a. S3 evaluated and recommended approval for Program Control Board (PCB) proposed change 649 for ground software changes, as well as change 650 and 650A for Stored Program Commands. 4. Education and Public Outreach Work Performed: a. S3 continues to coordinate the effort for the design and fabrication of scale models of the GP-3 for use at the launch site, education forums, and management/technical briefings. S3 also prepared a Change Request for additional funds needed for fabrication of additional scale models. S3 drafted the planned uses of these models, including the possibility of participation in the Boston, MA showings of the traveling Einstein Exhibit. 5. Program Management Support Work Performed: a. S3 prepared the input for and closed three MSFC Centerwide Action Item Tracking Systems (CAITS) actions during this period.
Source record↗
Clearance Analysis of CTC2 (on ELC4) to S-TRRJ HRS Radiator Rotation Envelope
In response to the planned retirement of the Space Shuttle Program, International Space Station (ISS) management began stockpiling spare parts on the ISS. Many of the larger orbital replacement units were stored on the Expedite the Processing of Experiments to Space Station (EXPRESS) Logistics Carriers (ELCs) mounted on the end of the S3 and P3 truss segments, immediately outboard of the Thermal Radiator Rotary Joints (TRRJs) and their attached radiators. In an August 2009 computer-aided design (CAD) assessment, it was determined that mounting the Cargo Transport Container (CTC) 2 on the inboard face of ELC4 as planned would create insufficient clearance between the CTC2 and the rotational envelope of the radiators when the TRRJs were rotated to a gamma angle of 35.0 degrees. The true clearance would depend on how the Unpressurized Cargo Carrier Attachment System (UCCAS) was mounted to the S3 truss and how the ELC4 was attached to it. If the plane of the UCCAS attachment points were tilted even slightly inboard, it would significantly change the clearance between CTC2 and the Starboard TRRJ (S-TRRJ) radiators. Additionally, since CTC2 would be covered in multilayer insulation (MLI), the true outer profile of CTC2 was not captured in the CAD models used for the clearance assessment. It was possible that, even if the S-TRRJ radiators cleared CTC2, they could snag the MLI covering. In the fall of 2010, the Image Science and Analysis Group (ISAG) was asked to perform an on-orbit clearance analysis to determine the location of CTC2 on ELC4 and the S-TRRJ radiators at the angle of closest approach so that a positive clearance could be assured. To provide the measurements as quickly as possible to aid in the assessment, it was decided that the clearance analysis would be broken into two phases. Phase I: The location and orientation of the UCCAS fittings, which support and hold the ELC4 in place, would be measured relative to the ISS Analytical Coordinate System (ISSACS) as defined by nine preexisting Space Vision System (SVS) targets affixed to the forward/zenith side of the S1 and S3 truss segments. The location of the outboard edge of the S-TRRJ radiator would also be measured when positioned at the angle of closest approach to CTC2 (gamma = 35.0 degrees). This data would allow the Digital Pre-Assembly Group to predict how the ELC4 would sit on the UCCAS and how that would translate into the clearance between CTC2 and the S-TRRJ radiators. Phase II: After the ELC4 was delivered and installed into the UCCAS, the position of the CTC2 mounting plate on the inboard face of ELC4, would be measured in the ISSACS coordinate system relative to the SVS control points used in Phase I. Although CTC2 would not yet be mounted on ELC4, the working envelope of CTC2 could be mathematically added to the measured position of ELC4 to produce a best estimate for CTC2's mounted location. Comparing CTC2's best estimated location to the S-TRRJ radiator (measured in Phase I); relative to the ISSACS coordinate system, would provide a direct measurement of the expected clearance. Due to the impending delivery of ELC4 (scheduled for January 2011), planning for the Phase I clearance analysis began immediately. Using the Dynamic Onboard Ubiquitous Graphics (DOUG) program, ISAG designed a way to acquire images of the SVS control points on truss segments S1 and S3, the aft facing edge of the S-TRRJ Heat Rejection Subsystem (HRS) radiator, and the three UCCAS latch mechanisms mounted on the zenith face of the S3 truss using the Space Station Remote Manipulator System (SSRMS). To minimize the number of SSRMS movements, the Special Purpose Dexterous Manipulator (SPDM) would be attached to the SSRMS. This would make it possible to park the SPDM in one position and acquire multiple images by changing the viewing orientation of the SPDM body cameras using the pan/tilt units on which they are mounted. Using this implementation concept, ISAG identified four SSRMS/SPDM positions from which the majority of the needed imagery could be acquired. Five additional images would be acquired using the CP-3 external ISS camera mounted on the S1 truss immediately inboard of ELC4. Based on a photogrammetric simulation, it was estimated that the measured location of the HRS radiator and UCCAS latch points would be accurate to about 0.3 in. in each of the three axes relative to ISSACS. Working with ROBO, ISAG collected 78 images of the ISS December 29, 2010. From this imagery, the best 40 were selected for use in the analysis process. The images were radiometrically enhanced to improve color and contrast and loaded into the FotoG analysis software along with the camera parameters and control data, which consisted of the coordinates for the nine SVS targets on the S1 and S3 trusses in the ISSACS coordinate system.
Liddle, Donn↗
SymProp: Scaling Sparse Symmetric Tucker Decomposition via Symmetry Propagation
Sparse symmetric tensors are an important class of tensors, and their decompositions serve as powerful tools for revealing low-rank structures. This paper introduces SymProp, a novel approach for scaling sparse symmetric Tucker decomposition by propagating symmetry through intermediate computations. SymProp optimizes two key computational kernels: Sparse Symmetric Tensor Times Same Matrix chain (S3 TTMc) for Higher-Order Orthogonal Iteration (HOOI) and Sparse Symmetric Tensor Times Same Matrix chain Times Core (S3 TTMcTC) for Higher-Order QR Iteration (HOQRI). Our method employs a metaprogramming-based index iteration approach to efficiently handle the upper triangular parts of intermediate dense symmetric tensors. SymProp achieves up to 50.9× speedup over SPLATT and up to 360.8× over Compressed Sparse Symmetric (CSS) format on the S3 TTMc operation. Moreover, our S3 TTMc and S3 TTMcTC implementations support tensor orders four levels higher than state-of-the-art methods. Our HOQRI demonstrates superior scalability and up to a 33.6× speedup over optimized HOOI. By enabling more scalable Tucker decompositions for higher orders, decomposition ranks, and dimension sizes, SymProp opens new possibilities for analyzing complex hypergraph structures in fields such as network science, data mining, and machine learning.
Li, Zecheng [North Carolina State University]↗
Federated Access from DOE Labs to Distributed Storage in the EIC Era of Computing
The Electron Ion Collider (EIC) collaboration and future experiment is a unique scientific ecosystem within Nuclear Physics as the experiment starts right off as a crosscollaboration between Brookhaven National Lab (BNL) & Jefferson Lab (JLab). As a result, this muti-lab computing model tries at best to provide services accessible from anywhere by anyone who is part of the collaboration. While the computing model for the EIC is not finalized, it is anticipated that the computational and storage resources will be made accessible to a wide range of collaborators across the world. The use of federated ID seems to be a critical element to the strategy of providing such services, allowing seamless access to each lab site computing resources. However, providing Federated access to a Federated storage is not a trivial matter and has its share of technical challenges. In this contribution, we focus on the steps we took towards the deployment of a distributed object storage system that integrates with Amazon S3 and Federated ID. We will first cover for and explain the first stage storage solutions provided to the EIC during the detector design phase. Our initial test deployment consisted of Lustre storage using MinIO, hence providing an S3 interface. High Availability load balancers were added later to provide the initial scalability it lacked. Performance of that system will be shown. While this embryonic solution worked well, it had many limitations. Looking ahead, the Ceph object storage is considered a top-of-the-line solution in the storage community - since the Ceph Object Gateway is compatible with the Amazon S3 API out of the box, our next phase will use a native S3 storage. Our Ceph deployment will consist of erasure coded storage nodes to maximize storage potential along with multiple Ceph Object Gateways for redundant access. We will compare performance of our next stage implementations. Finally, we will present how to leverage OpenID Connect with the Ceph Object Gateway’s to enable Federated ID access. We hope this contribution will serve the community needs as we move forward with cross-lab collaborations and the need for Federated ID access to distributed compute facilities.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Materials Data on Na3SbS4O9 by Materials Project
Na3Sb(SO3)3S crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Na3Sb(SO3)3 framework. In the Na3Sb(SO3)3 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.52 Å) and three longer (2.59 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.29 Å. In the third Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.37 Å. Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 1.97 Å. S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one S3+ atom.
36 MATERIALS SCIENCE↗
Materials Data on Fe2H10S2O11 by Materials Project
Fe2H10S2O11 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 2.07–2.30 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.75 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 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 0.99 Å. S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.56 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+, one H1+, and one S3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Fe3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+, one H1+, and one S3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one H1+, and one S3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms.
36 MATERIALS SCIENCE↗
Rigorous justification for the space–split sensitivity algorithm to compute linear response in Anosov systems
Ruelle gave a formula for linear response of transitive Anosov diffeomorphisms. Recently, practically computable realizations of Ruelle's formula have emerged that potentially enable sensitivity analysis of certain high-dimensional chaotic numerical simulations encountered in the applied sciences. In this paper, we provide full mathematical justification for the convergence of one such efficient computation, the space–split sensitivity, or S3, algorithm. In S3, Ruelle's formula is computed as a sum of two terms obtained by decomposing the perturbation vector field into a coboundary and a remainder that is parallel to the unstable direction. Such a decomposition results in a splitting of Ruelle's formula that is amenable to efficient computation. Here, we prove the existence of the S3 decomposition and the convergence of the computations of both resulting components of Ruelle's formula.
97 MATHEMATICS AND COMPUTING↗
Roles of Alkali Metals and Ionic Networks in Directing the Formation of Anionic Metal–Organic Frameworks
Integrating different types of fundamental chemical interactions to direct the self-assembly processes and to control the dimension of the network formed by each type of interactions is a promising strategy to develop advanced functional materials. Here, the ionic interaction of alkali metals (Na, K, Cs) towards multi-functional 2,2’-disulfo-4,4’-oxydibenzoic acid is utilized in two solvent systems, aqueous-amide and uro-amide, to synthesize six novel anionic framework materials with dramatically different features and dimensionalities: (Na 3 [Zn 4 O(L 4- ) 3 (e-murea)(H 2 O) 3 ](H 2 N(CH 3 ) 2 +) 3 (CPM-s1), [Zn 4 O(L 4- ) 3 (DMF)]((NH 2 (CH 3 ) 2 +) 6 ) (CPM-s2), Na 6 [(Zn 2 OH 2 ) 3 (L 3- ) 6 ](H 2 O) 3 (CPM-s3), K 3 [Zn 2 (L 4- ) 2 ](H 2 N(CH 3 ) 2 +)(e-murea) 2 (H 2 O) 3 (CPM-s4), K 4 [Zn(L 3- ) 2 ](H 2 O) 2 (CPM-s5), and Cs 6 [Zn(L 4- ) 2 ](H 2 O) 2 (CPM-s6), L 4- = 2,2’-disulfo-4,4’-oxydibenzoate, DMF = N,N-dimethylformamide, e-murea = 1,3-dimethyl-1-2-imidazolidinone). In CPM-s1 to CPM-s6, the alkali-sulfonate ionic bonding networks transformed from 0D clusters with Na + to 1D chains and 2D sheets with K + , and 3D network with Cs + . These vastly differing ionic domains influenced the coordination modes and spatial arrangements of the metal-carboxylate linkers, which consequently, directed the dimensionality of the coordination networks from 3D with Na + to 1D with Cs + . CPM-s1 and CPM-s2, made from tetrameric Zn 4 O clusters are rare examples of anionic MOF-5-type structures. CPM-s3 features an unprecedented hexameric Zn 6 cluster. Even though a large portion of the charge-balancing cations in these materials would hamper hydrogen bonding networks, some of them still exhibit very high ionic conductivity (e.g. 1.25 x 10 -3 S cm -1 in CPM-s3), suggesting the potential of these materials as solid-state electrolytes.
36 MATERIALS SCIENCE↗
Materials Data on NaV3H6(SO7)2 by Materials Project
NaV3H6(SO7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six equivalent SO4 tetrahedra and faces with six equivalent VO6 octahedra. There are six shorter (2.80 Å) and six longer (2.99 Å) Na–O bond lengths. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with two equivalent SO4 tetrahedra, and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.02 Å) and two longer (2.10 Å) V–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S3+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO12 cuboctahedra and corners with three equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one V5+, and one S3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent V5+, and one H1+ atom.
36 MATERIALS SCIENCE↗
Data for: Climatic Imprint on Interfacially-Controlled Platinum-Palladium Resources
Data package for manuscript "Climatic Imprint on Interfacially-Controlled Platinum-Palladium Resources" by Emily G. Wright, Ivey Wang, Yihang Fang, Elaine D. Flynn, and Jeffrey G. Catalano. This dataset contains adsorption results from experiments designed to investigate the effect of chloride on Pd(II) adsorption to goethite and Pt(II) adsorption to hematite and goethite, including lab experiments, X-ray absorption fine structure spectroscopy, and models of retention within a laterite. See the associated manuscript for full methods information. The file "Wright2025_PtAds_data.csv" contains the target starting Pt concentration (uM), final aqueous Pt and associated error (in uM), calculated adsorbed Pt and associated error (in umol/m2), target and measured aqueous chloride (mM), target aqueous nitrate (mM), final pH, and mineral concentration/loading (g/L). Associated mineral-free controls (mineral loading = 0 g/L) are included; the aqueous Pd error was not calculated and chloride was not measured in every sample. These data appear in Figures 1, S3, S4, S5, S20, and S22 in the associated manuscript. The file "Wright2025_PdAds_data.csv" contains the target starting Pd concentration (uM), final aqueous Pd and associated error (in uM), calculated adsorbed Pd and associated error (in umol/m2), target and measured aqueous chloride (mM), and mineral concentration/loading (g/L). Associated mineral-free controls (mineral loading = 0 g/L) are included; the aqueous Pd error was not calculated and chloride was not measured in every sample. These data appear in Figures 1, S3, S4, S5, and S20 in the associated manuscript. The file "Wright2025_MineralBatches_data.csv" contains the mineral identity and BET specific surface area (m2/g) for every mineral batch synthesized and used in experiments. The annealing time used is listed for hydrothermally annealed goethite. These data appear in Table S2 in the associated manuscript. The file "Wright2025_XRD_data.csv" contains the XRD patterns for every mineral batch synthesized as the counts as a function of two theta (in degrees). See "Wright2025_MineralBatches_data.csv" for more details on specific mineral batches. These data appear in Figure S2 in the associated manuscript. The file "Wright 2025_ZetaPotential_data.csv" contains the measured zeta potentials for samples of goethite (batch G2) at pH 4 the presence of varying amounts of sodium chloride. These data appear in Table S3 in the associated manuscript. The file "Wright2025_XAFSSamples_data.csv" contains the specific mineral batch, measured final aqueous Pd or Pt (uM), measured final aqueous chloride (mM), and estimated adsorbed Pd or Pt (umol/m2) of all XAFS samples. These data appear in Tables S4, S7, S8, and S10 in the associated manuscript. The files "Wright2025_PdXAFS_data.csv" and "Wright2025_PtXAFS_data.csv" contain the normalized spectra of Pd and Pt, respectively, adsorbed to minerals at varying chloride concentrations. See "Wright2025_XAFSSamples_data.csv" for a guide to sample names. Note that "05" in a sample name is equivalent to "0.5". These data appear in Figures 2, S6, S7, S8, S12, S13, and S14 in the associated manuscript. The file "Wright2025_LateriteProfileProfileModelParameters_data.csv" include the ratio of hematite to hematite and goethite in two synthetic, modeled profiles, as well as the modeled surface areas of goethite and hematite as a function of relative depth within the modeled weathering zone. These data were used, in conjunction with equations presented in the paper, to calculate the theoretical concentrations of Pd and Pt (and the resulting Pt/Pd ratio) within the profiles. These data appear in Figure 3 in the associated manuscript. The file "Wright2025_Imagery_data.zip" is a zipped folder containing the TEM and STEM images appear in Figures S18 and S19. Individual files are labeled as either STEM (Fig. S18) or TEM (Fig. S19) with a letter representing the part of the multipart figure.
58 GEOSCIENCES↗
Energetic ion mass composition as observed at near-geosynchronous and low altitudes during the storm period of February 21 and 22, 1979
Mass composition data acquired during the storm period of February 21 and 22, 1979 are presented and analyzed. Near-geosynchronous data from the SCATHA spacecraft are described, giving the data in spectrogram format. Low-altitude data from the S3-3 spacecraft are presented, and it is shown that they raise questions concerning the evolution of the low-altitude, 0.5-16 keV/q plasma population after the main phase of magnetic storms. The importance of convection as an explanation of the signatures found in the low-altitude S3-3 data is considered. Some work concerning steady state convection models is summarized, pointing out those aspects of the theory relevant to the S3-3 data. Results from the theory are applied to those data, which are also displayed in spectrogram format. The results are discussed, using the geosynchronous composition data as a monitor of the source of the injected plasma.
Strangeway, R. J.↗
Ground-based studies of Jupiter, Uranus, and Neptune in support of the Galileo and Voyager missions
Profiles were obtained for Uranus at a spectral resolution exceeding 450,000 for four quadrupole lines of H2. A preliminary reduction of the line profile for the S3(0) transition is shown. Excellent data for the determination of the HD abundance for Uranus was obtained for the R5(0) and R5(1) transitions. An HD profile is shown. Preliminary analysis yields a value for the D/H ratio similar to that for Jupiter. Complete spatial coverage was obtained of Jupiter in spectrally resolved NH3 lines for which the molecular parameters are known. The S4(1) and S3(1) H2 features for Neptune were observed. While the S4(1) feature has the same equivalent width as for Uranus, the S3(1) feature is about 40% smaller. The Titan observations have confirmed the previous observations of the 6819 A CH4 feature for Titan. The profile width is consistent with the surface pressure determined via Voyager observations.
Smith, W. H.↗
Ion precipitation from the magnetopause current sheet
Measurements from the polar-orbiting S3-3 satellite show that energetic ions frequently precipitate with isotropic pitch-angle distributions at auroral latitudes on the dayside. It is proposed that this precipitation results from nonguiding center motion of radiation-belt ions that drift into the magnetopause current sheet, and that the ion precipitation and flows of energetic ions observed in the magnetosheath originate together within the magnetopause current sheet. Ions ejected from the magnetopause toward the earth flow along open field lines that are adjacent to the separatrix between open and closed field lines. Those ejected into the magnetosheath flow along field lines that are connected to the geomagnetic field and adjacent to the separatrix between the connected field lines and purely magnetosheath fields lines. These proposals are tested by comparing the S3-3 observations of precipitating ions with previously analyzed ISEE-1 observations of energetic ions, obtained near the magnetopause and in the magnetosheath. The S3-3 observations imply that the region of ion precipitation is often continuous as a function of local time. This suggests that, at least on the dayside, there is often a continuous shell of manetospheric ions within the magnetosheath flowing from the magnetosphere. These ions are likely an important source for energetic ions in the interplanetary medium.
Lyons, L. R.↗