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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Effective Gaps Are Not Effective: Quasipolynomial Classical Simulation of Obstructed Stoquastic Hamiltonians

All known examples suggesting an exponential separation between classical simulation algorithms and stoquastic adiabatic quantum computing (StoqAQC) exploit symmetries that constrain adiabatic dynamics to effective, symmetric subspaces. The symmetries produce large effective eigenvalue gaps, which in turn make adiabatic computation efficient. We present a classical algorithm to subexponentially sample from an effective subspace of any k -local stoquastic Hamiltonian H , without a priori knowledge of its symmetries (or near symmetries). Our algorithm maps any k -local Hamiltonian to a graph G = ( V , E ) with | V | = O (poly (n)) , where n is the number of qubits. Given the well-known result of Babai [Graph isomorphism in quasipolynomial time, in Proceedings of the Forty-Eighth Annual ACM Symposium on Theory of Computing (2016), pp. 684–697], we exploit graph isomorphism to study the automorphisms of G and arrive at an algorithm quasipolynomial in | V | for producing samples from effective subspace eigenstates of H . Our results rule out exponential separations between StoqAQC and classical computation that arise from hidden symmetries in k -local Hamiltonians. Our graph representation of H is not limited to stoquastic Hamiltonians and may rule out corresponding obstructions in nonstoquastic cases, or be useful in studying additional properties of k -local Hamiltonians.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

R ( 3780 ) Resonance Interpreted as the 1 D 1 3 -Wave Dominant State of Charmonium from Precise Measurements of the Cross Section of e + e − → Hadrons

We report the precise measurements of the cross section of e + e − → hadrons at center-of-mass energies from 3.645 to 3.871 GeV. We thereby perform the most precise study of the cross sections and find a complex system composed of three resonances of R ( 3760 ) , R ( 3780 ) , and R ( 3810 ) . For the first time, we measure the R ( 3810 ) electronic width to be ( 19.4 ± 7.4 ± 12.1 ) eV . For the R ( 3760 ) resonance, we measure the mass to be ( 3751.9 ± 3.8 ± 2.8 ) MeV / c 2 , the total width to be ( 32.8 ± 5.8 ± 8.7 ) MeV , and the electronic width to be ( 184 ± 75 ± 86 ) eV . For the R ( 3780 ) resonance, we measure its mass to be ( 3778.7 ± 0.5 ± 0.3 ) MeV / c 2 , total width to be ( 20.3 ± 0.8 ± 1.7 ) MeV , and electronic width to be ( 265 ± 67 ± 83 ) eV . Forty-seven years ago, the ψ ( 3770 ) resonance was discovered, and was subsequently interpreted as the 1 D 1 3 -wave dominant state of charmonium. However, our analysis of the total-hadron cross sections indicates that the ψ ( 3770 ) is not a single state, but a complex system composed of the R ( 3760 ) , R ( 3780 ) , and R ( 3810 ) resonances. Among these, we interpret the R ( 3780 ) is a resonance dominated by the 1 D 1 3 charmonium state. Published by the American Physical Society 2024

Ablikim, M.↗
DOE OSTI2023

Quench Protection by Putting a Current-pulse Into a Coil Center-Tap in HTS Coils

Forty years ago, Lawrence Berkeley Laboratory (LBL) tested a pulsed current quench protection system for a high current density two-meter diameter two-layer solenoid at 4.5 K with a stored energy of 8.5 MJ. The energy needed to protect this magnet was 13.4 kJ from an electrolytic capacitor system charged to voltages 800 V. This method also involved the use of a well-coupled shorted secondary circuits and quench-back. The applicability of this quench protection method to HTS magnets operating at temperatures >25 K could be of interest. There are a number of questions that should be asked, as follows: 1) Can this method work for HTS coils operating at temperatures >25 K? 2) Are there batteries or capacitors that can store 2 MJ or more that have short enough discharge times for quench protection at voltages less than 2 kV? 3) Is this quench protection system cost low enough to be reasonable?

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Gas‐Phase Ion‐Molecule Interactions in a Collision Reaction Cell with ICP‐MS / MS : Investigations with CO 2 as the Reaction Gas

Carbon dioxide (CO 2 ) was used as a reaction gas to investigate the gas‐phase ion‐molecule interactions using the Agilent 8900 ICP‐MS/MS. A solution containing forty‐five elements representative of the periodic table was used to supply the ions to react with CO 2 in the collision/reaction cell (CRC). The only significant product ions formed were monoxides. The general reactivity was shown to be consistent with density functional theory (DFT)‐predicted reaction enthalpies, such that all predicted exothermic reactions produced product ions at levels of at least 1% of the unreacted ion. Most endothermic reactions observed had sufficient kinetic energy in excess of the reaction enthalpies. Our results suggest that reaction enthalpy is a reasonable predictor of reactivity with CO 2 on the timescales of the interactions in non‐thermal ICP‐MS/MS systems. The ease and rapidity of data collection with the ICP‐MS/MS and DFT calculations using the NWChem suite has value given the scarcity of thermochemical data of CO 2 reactions in the literature. These studies are especially useful for the identification of targeted reaction chemistries to be leveraged for analytical method development, such as for the inline separation of isobaric interferences from analytes of interest.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Chromosome‐level Thlaspi arvense genome provides new tools for translational research and for a newly domesticated cash cover crop of the cooler climates

Summary Thlaspi arvense (field pennycress) is being domesticated as a winter annual oilseed crop capable of improving ecosystems and intensifying agricultural productivity without increasing land use. It is a selfing diploid with a short life cycle and is amenable to genetic manipulations, making it an accessible field‐based model species for genetics and epigenetics. The availability of a high‐quality reference genome is vital for understanding pennycress physiology and for clarifying its evolutionary history within the Brassicaceae. Here, we present a chromosome‐level genome assembly of var. MN106‐Ref with improved gene annotation and use it to investigate gene structure differences between two accessions (MN108 and Spring32‐10) that are highly amenable to genetic transformation. We describe non‐coding RNAs, pseudogenes and transposable elements, and highlight tissue‐specific expression and methylation patterns. Resequencing of forty wild accessions provided insights into genome‐wide genetic variation, and QTL regions were identified for a seedling colour phenotype. Altogether, these data will serve as a tool for pennycress improvement in general and for translational research across the Brassicaceae.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Dynamic QTL mapping for plant height in the hybrid population of Agropyron Gaertn.

Abstract Plant height (PH) plays a very important role for plant breeding and also serves as a model trait to dynamic development study. The dynamic quantitative trait locus (QTL) analysis for PH of Agropyron Gaertn. was carried out in a cross‐pollination (CP) hybrid population of A. Gaertn. based on the phenotypic data of PH at different developmental stages in four year‐sites and the constructed single‐nucleotide polymorphism (SNP) genetic map. The results showed that 69 QTL and nine major QTL were detected by unconditional QTL mapping. A total of 107 QTL and 13 major QTL were found using conditional QTL mapping. Forty‐seven QTL were detected by two methods. Two unconditional QTL, Qph2‐5 and Qph3‐4, were expressed as major and stable QTL for PH. Four major stable conditional QTL for PH, cQph4‐1 , cQph4‐8, cQph6‐2 and cQph6‐7 , were detected. Two conditional PH QTL, cQph3‐5 and cQPh3‐7 , were identified in four environments over multiple stages. The gene/QTL controlling PH was expressed in a certain spatiotemporal manner. These results could also provide a reference for genetic and breeding research of related plant.

Che, Yonghe↗
DOE OSTI2025

Application of automated iterative target detection for standoff hyperspectral imaging

The utility of hyperspectral imaging (HSI) has been well established for a wide array of applications but has generated a need for automated screening of high volumes of large HSI cubes. We report two important automated algorithms for more efficient standoff processing: atmospheric correction and target detection. The atmospheric correction method is based on a fast asymmetric least squares approach that is applied on a pixel-by-pixel basis. Here, the correction can be applied to entire images without manually identifying regions of interest and utilizes only in-scene information, no ancillary modeling of the atmosphere is required. An iterative target detection approach is also introduced which demonstrates faster speeds relative to moving window approaches. The target detection algorithm classifies each pixel as true target detections, near target detections, clutter, and no-calls. The algorithms were tested on forty images of twenty-two solid mineral targets placed at a 14-meter standoff distance allowing general observations on expected detection performance for a variety of minerals. In addition to identifying anomalous pixels, the inclusion of “no-calls” reduced the number of false detections significantly.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Genome Sequences of 42 Bacteria Isolated from Sorghum bicolor Roots

Forty-two bacterial strains were isolated from root samples of Sorghum bicolor. The strains spanned 17 genera, including Dechloromonas, Duganella, Dyella, Flavobacterium, Herbaspirillum, Lutibacter, Mucilaginibacter, Novosphingobium, Paraburkholderia, Pedobacter, Pleomorphomonas, Rhizobacter, Rhizobium, Rhizomicrobium, Rugamonas, Variovorax, and Xanthobacter. Their whole-genome sequences revealed diverse metabolic processes, including biological nitrogen fixation, in sorghum root microbiota.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Gen IV Education and Training Working Group Webinars’ Initiative

Collaboration and support among national laboratories, industry, universities, and research and development organizations are vital to not only maintain a skilled and competent nuclear workforce but also to avert the risk of human resource shortages. As stated in a recent IAEA paper [1], the world nuclear electrical generating capacity is projected to increase to 554 GW(e) by 2030 and up to 874 GW(e) by 2050 (Fig. 1). This represents a 42% increase over current levels by 2030 and a doubling of the current capacity by 2050. To promote Education and Training (E&T) on Gen IV reactor systems and other nuclear related topics of interest, the Gen IV Education and Training Working Group (ETWG) identifies and advertises training courses; engages collaboration with other international education and training organizations; delivers webinars dedicated to Gen IV systems; and maintains a modern social medium platform to exchange information and ideas on Gen IV R&D topics, as well as on related GIF education and training activities. At the end of June 2020, the GIF ETWG has produced, podcasted and posted forty-one webinars covering the six Gen IV systems and various subjects addressing e.g. the economics of the nuclear fuel cycle, sustainability aspects of Gen IV systems, nuclear fuels and materials challenges, the thorium fuel cycle, energy conversion systems, and lessons learned for knowledge management and preservation. This paper describes the development of these webinars from the initial concept to its full realization, with future webinars planned in 2021, addressing topics such as materials and fuels performance for advanced reactors, small modular reactor.

Paviet, Patricia D.↗
DOE OSTI2020

Evaluating kratom alkaloids using PHASE

Kratom is a botanical substance that is marketed and promoted in the US for pharmaceutical opioid indications despite having no US Food and Drug Administration approved uses. Kratom contains over forty alkaloids including two partial agonists at the mu opioid receptor, mitragynine and 7-hydroxymitragynine, that have been subjected to the FDA’s scientific and medical evaluation. However, pharmacological and toxicological data for the remaining alkaloids are limited. Therefore, we applied the Public Health Assessment via Structural Evaluation (PHASE) protocol to generate in silico binding profiles for 25 kratom alkaloids to facilitate the risk evaluation of kratom. PHASE demonstrates that kratom alkaloids share structural features with controlled opioids, indicates that several alkaloids bind to the opioid, adrenergic, and serotonin receptors, and suggests that mitragynine and 7-hydroxymitragynine are the strongest binders at the mu opioid receptor. Subsequently, the in silico binding profiles of a subset of the alkaloids were experimentally verified at the opioid, adrenergic, and serotonin receptors using radioligand binding assays. The verified binding profiles demonstrate the ability of PHASE to identify potential safety signals and provide a tool for prioritizing experimental evaluation of high-risk compounds.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Community Geothermal: Final Thermal Conductivity Test Report and Data Logs - Carbondale, CO

Provided here are a final thermal conductivity test report, a drilling log, and a heat rejection log from Carbondale, CO. Also attached is a report made before drilling, which contains predictions on the hydrogeologic conditions of the drill site. The forty-eight (48.9) hour in-situ thermal conductivity test was performed on the 28th through the 30th, of November 2023. The test was performed at the borehole drilled on November 16th through the 20th, at the 3rd Street Center at 520 S. 3rd, Street in Carbondale, Colorado. Testing was done with a certified Ewbank portable test unit.

15 GEOTHERMAL ENERGY↗
DOE OSTI2023

Data and scripts associated with a manuscript investigating impacts of solid phase extraction on freshwater organic matter optical signatures and mass spectrometry pairing

This data package is associated with the publication “Investigating the impacts of solid phase extraction on dissolved organic matter optical signatures and the pairing with high-resolution mass spectrometry data in a freshwater system” submitted to “Limnology and Oceanography: Methods.” This data is an extension of the River Corridor and Watershed Biogeochemistry SFA’s Spatial Study 2021 (https://doi.org/10.15485/1898914). Other associated data and field metadata can be found at the link provided. The goal of this manuscript is to assess the impact of solid phase extraction (SPE) on the ability to pair ultra-high resolution mass spectrometry data collected from SPE extracts with optical properties collected on ambient stream samples. Forty-seven samples collected from within the Yakima River Basin, Washington were analyzed dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC), absorbance, and fluorescence. Samples were subsequently concentrated with SPE and reanalyzed for each measurement. The extraction efficiency for the DOC and common optical indices were calculated. In addition, SPE samples were subject to ultra-high resolution mass spectrometry and compared with the ambient and SPE generated optical data. Finally, in addition to this cross-platform inter-comparison, we further performed and intra-comparison among the high-resolution mass spectrometry data to determine the impact of sample preparation on the interpretability of results. Here, the SPE samples were prepared at 40 milligrams per liter (mg/L) based on the known DOC extraction efficiency of the samples (ranging from ~30 to ~75%) compared to the common practice of assuming the DOC extraction efficiency of freshwater samples at 60%. This data package folder consists of one main data folder with one subfolder (Data_Input). The main data folder contains (1) readme; (2) data dictionary (dd); (3) file-level metadata (flmd); (4) final data summary output from processing script; and (5) the processing script. The R-markdown processing script (SPE_Manuscript_Rmarkdown_Data_Package.rmd) contains all code needed to reproduce manuscript statistics and figures (with the exception of that stated below). The Data_Input folder has two subfolders: (1) FTICR and (2) Optics. Additionally, the Data_Input folder contains dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) data (SPS_NPOC_Summary.csv) and relevant supporting Solid Phase Extraction Volume information (SPS_SPE_Volumes.csv). Methods information for the optical and FTICR data is embedded in the header rows of SPS_EEMs_Methods.csv and SPS_FTICR_Methods.csv, respectively. In addition, the data dictionary (SPS_SPE_dd.csv), file level metadata (SPS_SPE_flmd.csv), and methods codes (SPS_SPE_Methods_codes.csv) are provided. The FTICR subfolder contains all raw FTICR data as well as instructions for processing. In addition, post processed FTICR molecular information (Processed_FTICRMS_Mol.csv) and sample data (Processed_FTICRMS_Data.csv) is provided that can be directly read into R with the associated R-markdown file. The Optics subfolder contains all Absorbance and Fluorescence Spectra. Fluorescence spectra have been blank corrected, inner filter corrected, and undergone scatter removal. In addition, this folder contains Matlab code used to make a portion of Figure 1 within the manuscript, derive various spectral parameters used within the manuscript, and used for parallel factor analysis (PARAFAC) modeling. Spectral indices (SPS_SpectralIndices.csv) and PARAFAC outputs (SPS_PARAFAC_Model_Loadings.csv and SPS_PARAFAC_Sample_Scores.csv) are directly read into the associated R-markdown file. We acknowledge the Yakama Nation as owners and caretakers of the lands where we collected some of these data. We thank the Confederated Tribes and Bands of the Yakama Nation Tribal Council and Yakama Nation Fisheries for working with us to facilitate sample collection and optimization of data usage according to their values and worldview.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on Tl(BH)6 by Materials Project

Tl(BH)6 crystallizes in the cubic Fm-3 space group. The structure is zero-dimensional and consists of forty-eight boranediylradical molecules and eight thallium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B9H11C2 by Materials Project

B13C4H17(BH)5 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of forty boranediylradical molecules and eight B13C4H17 clusters. In each B13C4H17 cluster, there are thirteen inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to one B+0.33- and one H1+ atom. The B–B bond length is 1.70 Å. The B–H bond length is 1.34 Å. In the second B+0.33- site, B+0.33- is bonded in a distorted bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.52 Å. The B–H bond length is 1.19 Å. In the third B+0.33- site, B+0.33- is bonded in a 3-coordinate geometry to two C4- and one H1+ atom. There is one shorter (1.69 Å) and one longer (1.71 Å) B–C bond length. The B–H bond length is 1.19 Å. In the fourth B+0.33- site, B+0.33- is bonded in a distorted bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.66 Å. The B–H bond length is 1.19 Å. In the fifth B+0.33- site, B+0.33- is bonded in a distorted bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the sixth B+0.33- site, B+0.33- is bonded in a single-bond geometry to one B+0.33- and one H1+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.19 Å. In the seventh B+0.33- site, B+0.33- is bonded in a distorted bent 120 degrees geometry to one B+0.33-, one C4-, and one H1+ atom. The B–B bond length is 1.79 Å. The B–C bond length is 1.69 Å. The B–H bond length is 1.19 Å. In the eighth B+0.33- site, B+0.33- is bonded in a 3-coordinate geometry to two C4- and one H1+ atom. Both B–C bond lengths are 1.72 Å. The B–H bond length is 1.19 Å. In the ninth B+0.33- site, B+0.33- is bonded in a distorted bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the tenth B+0.33- site, B+0.33- is bonded in a distorted bent 120 degrees geometry to one B+0.33-, one C4-, and one H1+ atom. The B–B bond length is 1.79 Å. The B–C bond length is 1.69 Å. The B–H bond length is 1.19 Å. In the eleventh B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to four B+0.33- and two C4- atoms. Both B–C bond lengths are 1.73 Å. In the twelfth B+0.33- site, B+0.33- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.33 Å) B–H bond length. In the thirteenth B+0.33- site, B+0.33- is bonded in a 3-coordinate geometry to one C4- and two H1+ atoms. The B–C bond length is 1.75 Å. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded in a 2-coordinate geometry to two B+0.33-, one C4-, and one H1+ atom. The C–C bond length is 1.46 Å. The C–H bond length is 1.09 Å. In the second C4- site, C4- is bonded in a 1-coordinate geometry to three B+0.33-, one C4-, and one H1+ atom. The C–H bond length is 1.09 Å. In the third C4- site, C4- is bonded in a 1-coordinate geometry to four B+0.33- and one H1+ atom. The C–H bond length is 1.09 Å. In the fourth C4- site, C4- is bonded in a 1-coordinate geometry to four B+0.33- and one H1+ atom. The C–H bond length is 1.09 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+0.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B+0.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one B+0.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B+0.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one B+0.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one B+0.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one B+0.33- atom. In the twelfth H1+ site, H1+ is bonded in an L-shaped geometry to two B+0.33- atoms. In the thirteenth H1+ site, H1+ is bonded in an L-shaped geometry to two B+0.33- atoms. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one B+0.33- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C15S4 by Materials Project

(C)15(S)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of two hundred and forty medicinal charcoal molecules and eight octasulfur molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B6H10N by Materials Project

(BH)6NH4 crystallizes in the cubic Fm-3 space group. The structure is zero-dimensional and consists of eight ammonium molecules and forty-eight boranediylradical molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ni3(PO4)4 by Materials Project

Li3Ni3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–O bond distances ranging from 1.89–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 1.91–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 1.91–2.20 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–O bond distances ranging from 1.90–2.17 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Li–O bond distances ranging from 1.90–2.22 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–O bond distances ranging from 1.92–2.22 Å. There are nine inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.03–2.12 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.02–2.13 Å. In the third Ni3+ site, Ni3+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–O bond distances ranging from 1.90–2.02 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one NiO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.03–2.19 Å. In the fifth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one NiO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.02–2.22 Å. In the sixth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.00–2.14 Å. In the seventh Ni3+ site, Ni3+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 1.90–2.02 Å. In the eighth Ni3+ site, Ni3+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 1.90–2.02 Å. In the ninth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one NiO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.02–2.22 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–52°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–51°. All P–O bond lengths are 1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–51°. All P–O bond lengths are 1.55 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two NiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal p

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2TiO5 by Materials Project

Dy2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Dy–O bond distances ranging from 2.22–2.38 Å. In the second Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.11–2.40 Å. In the third Dy3+ site, Dy3+ is bonded to five O2- atoms to form DyO5 trigonal bipyramids that share corners with three DyO6 octahedra, corners with four TiO6 octahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Dy–O bond distances ranging from 2.06–2.24 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.37 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.58 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.17–2.91 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.63 Å. In the eighth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, corners with two equivalent DyO5 trigonal bipyramids, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Dy–O bond distances ranging from 2.17–2.40 Å. In the ninth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and edges with two TiO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Dy–O bond distances ranging from 2.22–2.47 Å. In the tenth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.14–2.52 Å. In the eleventh Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.18–2.73 Å. In the twelfth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.73 Å. In the thirteenth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.17–2.85 Å. In the fourteenth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two TiO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Dy–O bond distances ranging from 2.24–2.50 Å. In the fifteenth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two TiO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Dy–O bond distances ranging from 2.22–2.47 Å. In the sixteenth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.70 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four TiO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, an edgeedge with one DyO6 octahedra, and an edgeedge with one DyO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–64°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with three TiO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, an edgeedge with one DyO6 octahedra, and an edgeedge with one DyO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–69°. There are a spread of Ti–O bond distances ranging from 1.85–2.32 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent DyO6 octahedra, corners with two equivalent DyO5 trigonal bipyramids, and an edgeedge with one DyO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Ti–O bond distances ranging from 1.90–2.16 Å. In the fourth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one DyO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and a cornercorner with one DyO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 1.83–2.17 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra, corners with two DyO7 pentagonal bipyramids, and edges with two DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of Ti–O bond distances ranging from 1.85–2.35 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five TiO6 octahedra, and edges with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–64°. There are a spread of Ti–O bond distances ranging from 1.88–2.17 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and edges with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ti–O bond distances ranging from 1.88–2.25 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra, corners with two DyO7 pentagonal bipyramids, and edges with two DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of Ti–O bond distances ranging from 1.83–2.34 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of edge and corner-sharing ODy3Ti tetrahedra. In the sixth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with eleven ODy3Ti tetrahedra and an edgeedge with one ODy4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the ninth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with three ODy4 tetrahedra and edges with three ODy3Ti tetrahedra. In the tenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of edge and corner-sharing ODy3Ti tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with ten ODy3Ti tetrahedra and an edgeedge with one ODy4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Dy3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Dy3+ and one Ti4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the twenty-second O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with eight ODy3Ti tetrahedra and edges with two ODy4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Dy3+ atoms. In the twenty-fourth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with three ODy3Ti tetrahedra and edges with three ODy4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 tetrahedra that share corners with seven ODy4 tetrahedra and an edgeedge with one ODy3Ti tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing ODy4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with nine ODy3Ti tetrahedra and edges with two ODy4 tetrahedra. In the thirtieth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with three ODy3Ti tetrahedra and edges with two ODy4 tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the thirty-second O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing ODy4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the thirty-eighth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with six ODy3Ti tetrahedra and edges with two ODy2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗