Single-Crystal Diffractometer (TOPAZ)

Publications from Research Conducted at TOPAZ

The following 83 publications were retrieved from PuSH (Publications of SNS and HFIR)

2019 9 Publications

Athauda A., Louca D.A., "Nanoscale Atomic Distortions in the BiS2 Superconductors: Ferrodistortive Sulfur Modes", Journal of the Physical Society of Japan, 88, 4, 041004 (2019).
Chakrahari K.K., Silalahi R.P., Wang X.P., Kahlal S., Liu Y.C., Chiang M.H., Saillard J., Liu C.W., "Synthesis of Bimetallic Copper‐Rich Nanoclusters Encapsulating a Linear Palladium Dihydride Unit", Angewandte Chemie International Edition, 58, 15, 4943-4947 (2019).
Fancher C.M., Hoffmann C., Frontzek M., Bunn J.R., Payzant E.A., "Probing orientation information using 3-dimensional reciprocal space volume analysis", Review of Scientific Instruments, 90, 1, 013902 (2019).
Garlea V.O., Sanjeewa L.D., McGuire M.A., Batista C.D., Samarakoon A.M., Graf D., Winn B., Ye F., Hoffmann C., Kolis J.W., "Exotic Magnetic Field-Induced Spin-Superstructures in a Mixed Honeycomb-Triangular Lattice System", Physical Review X, 9, 1, 011038 (2019).
Jin S., Xu H., Wang X., Zhang D., Jacobs R., Morgan D., "The incommensurately modulated structures of volcanic plagioclase: displacement, ordering and phase transition", Acta Crystallographica Section B, 75, 643-656 (2019).
Schmehr J.L., Zoghlin E., Porter Z., Wang X.P., Ruff J.P., Tian W., Islam Z., Wilson S.D., "Preferential quenching of 5d antiferromagnetic order in Sr3(Ir1−x Mn x )2O7", Journal of Physics: Condensed Matter, 31, 24, 244003 (2019).
Schneeloch J.A., Duan C., Yang J., Liu J., Wang X.P., Louca D.A., "Emergence of topologically protected states in the MoTe2 Weyl semimetal with layer-stacking order", Physical Review B, 99, 16, 161105(R) (2019).
Xue Z., Ramirez-Cuesta A.J., Brown C.M., Calder S., Cao H.B., Chakoumakos B.C., Daemen L.L., Huq A., Kolesnikov A.I., Mamontov E., Podlesnyak A.A., Wang X.P., "Neutron Instruments for Research in Coordination Chemistry", European Journal of Inorganic Chemistry, 2019, 8, 1065-1089 (2019).

2018 19 Publications

Coates L., Cao H.B., Chakoumakos B.C., Frontzek M., Hoffmann C., Kovalevsky A., Liu Y., Meilleur F., dos Santos A.M., Myles D.A., Wang X.P., Ye F., "A suite-level review of the neutron single-crystal diffraction instruments at Oak Ridge National Laboratory", Review of Scientific Instruments, 89, 9, 092802 (2018).
Fancher C.M., Hoffmann C., Sedov V.N., Parizzi A., Zhou W., Schultz A.J., Wang X.P., Long D., "Time filtering of event based neutron scattering data: A pathway to study the dynamic structural responses of materials", Review of Scientific Instruments, 89, 9, 092803 (2018).
Juda C., "Synthesis, Characterization, and Reactivity of Heterometallic Trinuclear Clusters", Ph.D. Dissertation, Harvard University (2018).
Kim J.S., VanGennep D., Hamlin J.J., Wang X.P., Sefat A.S., Stewart G.R., "Unusual Effects of Be doping in the Iron Based Superconductor FeSe", Journal of Physics: Condensed Matter, 30, 44, 445701 (2018).
Pasco C.M., Trump B.A., Tran T.T., Kelly Z.A., Hoffmann C., Heinmaa I., Stern R., McQueen T.M., "Single-crystal growth of C u 4 ( OH ) 6 BrF and universal behavior in quantum spin liquid candidates synthetic barlowite and herbertsmithite", Physical Review Materials , 2, 4, 044406 (2018).
Prisk T.R., Hoffmann C., Kolesnikov A.I., Mamontov E., Podlesnyak A.A., Wang X.P., Kent P.R., Anovitz L.M., "Fast Rotational Diffusion of Water Molecules in a 2D Hydrogen Bond Network at Cryogenic Temperatures", Physical Review Letters, 120, 196001 (2018).
Purevjav N., Okuchi T., Wang X.P., Hoffmann C., Tomioka N., "Determination of hydrogen site and occupancy in hydrous Mg2SiO4 spinel by single-crystal neutron diffraction", Acta Crystallographica Section B, 74, 1, 115-120 (2018).
Sharninghausen L.S., "Transition Metal Complexes for Glycerol Dehydrogenation and Study of Water Oxidation Catalysis", Ph.D. Dissertation, Yale University (2018).
Sheng J.M., Ye F., Hoffmann C., Cooper V.R., Okamoto S., Terzic J., Zheng H., Zhao H.D., Cao G., "Anisotropic antiferromagnetic order in the spin-orbit coupled trigonal-lattice Ca 2 Sr 2 IrO 6", Physical Review B, 97, 23, 235116 (2018).
Shoshani M.M., Beck R., Wang X.P., McLaughlin M.J., Johnson S.A., "Synthesis of Surface-Analogue Square-Planar Tetranuclear Nickel Hydride Clusters and Bonding to μ4-NR, -O and -BH Ligands", Inorganic Chemistry, 57, 5, 2438–2446 (2018).
Stavretis S.E., "Probing Magnetic and Vibrational Properties of Molecular Compounds by Neutron Scattering", Ph.D. Dissertation, University of Tennessee (2018).
Sullivan B., Archibald R., Dobbek H., Bommer M., McFeeters R.L., Coates L., Wang X.P., Gallmeier F.X., Carpenter J.M., Lynch V.E., Langan P., Langan P.S., "Improving the accuracy and resolution of neutron crystallographic data by three-dimensional profile fitting of Bragg peaks in reciprocal space", Acta Crystallographica Section D, D74, 10, 946-1038 (2018).
Tran T.T., Quintero M.A., Arpino K.E., Kelly Z.A., Panella J.R., Wang X.P., McQueen T.M., "Chemically controlled crystal growth of (CH3NH3)2AgInBr6", CrystEngComm, 20, 39, 5929-5934 (2018).
Wang C.L., Paranthaman M.P., Riedel R.A., Hodges J.P., Karlic J.J., Veatch R.A., Li L., Bridges C.A., "Bright Eu2+-activated polycrystalline ceramic neutron scintillators", Nuclear Instruments and Methods in Physics Research Section A, 883, 1-8 (2018).
Yang B., Ming W., Du M., Keum J.K., Puretzky A., Rouleau C.M., Huang J., Geohegan D.B., Wang X.P., Xiao K., "Real‐Time Observation of Order‐Disorder Transformation of Organic Cations Induced Phase Transition and Anomalous Photoluminescence in Hybrid Perovskites", Advanced Materials, 30, 22, 1705801 (2018).
Ye F., Wang J.C., Sheng J.M., Hoffmann C., Gu T., Xiang H.J., Tian W., Molaison J.J., dos Santos A.M., Matsuda M., Chakoumakos B.C., Fernandez-Baca J.A., Tong X., Gao B., Kim J.W., Cheong S.W., "Soft antiphase tilt of oxygen octahedra in the hybrid improper multiferroic Ca 3 Mn 1.9 Ti 0.1 O 7", Physical Review B, 97, 4, 041112 (R) (2018).
Zheng S.L., Chen Y.S., Wang X.P., Hoffmann C., Volkov A., "From the source: student-centred guest lecturing in a chemical crystallography class", Journal of Applied Crystallography, 51, 909-914 (2018).

2017 13 Publications

Athauda A., Hoffmann C., Aswartham S., Terzic J., Cao G., Zhu X., Ren Y., Louca D.A., "Ferro-Lattice-Distortions and Charge Fluctuations in Superconducting LaO1−xFxBiS2", Journal of the Physical Society of Japan, 86, 5, 054701 (2017).
Campbell E.V., Wang X.P., Miller J.S., "Crystal Structure of Hydrazinium Iodide by Neutron Diffraction", Journal of Chemical Crystallography, 47, 6, 241–244 (2017).
Hogan T., Wang X.P., Chu H., Hsieh D., Wilson S.D., "Doping-driven structural distortion in the bilayer iridate ( Sr 1 − x La x ) 3 Ir 2 O 7", Physical Review B, 95, 17, 174109 (2017).
Jorgensen M.R., Piccoli P.M., Hathwar V.R., Wang X.P., Hoffmann C., Yakovenko A.A., Halder G.J., Schlueter J.A., Iversen B.B., Schultz A.J., "Neutron and X-ray investigations of the Jahn-Teller switch in partially deuterated ammonium copper Tutton salt, (NH4)2[Cu(H2O)6](SO4)2", Acta Crystallographica Section B, 73, 1, 87-93 (2017).
Kibalin I.A., Yan Z., Voufack A.B., Gueddida S., Gillon B., Gukasov A., Porcher F., Bataille A.M., Morini F., Claiser N., Souhassou M., Lecomte C., Gillet J.M., Ito M., Suzuki K., Sakurai H., Sakurai Y., Hoffmann C., Wang X.P., "Spin density in YTiO 3 : I. Joint refinement of polarized neutron diffraction and magnetic x-ray diffraction data leading to insights into orbital ordering", Physical Review B, 96, 5, 054426 (2017).
Lieberman C.M., Barry M.C., Wei Z., Rogachev A.Y., Wang X.P., Liu J.L., Clerac R., Chen Y.S., Filatov A.S., Dikarev E.V., "Position Assignment and Oxidation State Recognition of Fe and Co Centers in Heterometallic Mixed-Valent Molecular Precursors for the Low-Temperature Preparation of Target Spinel Oxide Materials", Inorganic Chemistry, 56, 16, 9574–9584 (2017).
McNally J.S., Wang X.P., Hoffmann C., Wilson A.D., "Self-assembly of molecular ions via like-charge ion interactions and through-space defined organic domains", Chemical Communications, 53, 79, 10934-10937 (2017).
Olds T., Dembowski M., Wang X.P., Hoffmann C., Alam T.M., Hickam S., Pellegrini K.L., He J., Burns P.C., "Single-Crystal Time-of-Flight Neutron Diffraction and Magic-Angle-Spinning NMR Spectroscopy Resolve the Structure and 1H and 7Li Dynamics of the Uranyl Peroxide Nanocluster U60", Inorganic Chemistry, 56, 16, 9676–9683 (2017).
Seipp C.A., Williams N.J., Kidder M.K., Custelcean R., "CO2 Capture from Ambient Air by Crystallization with a Guanidine Sorbent", Angewandte Chemie International Edition, 56, 4, 1042-1045 (2017).
Sharninghausen L.S., Mercado B.Q., Hoffmann C., Wang X.P., Campos J., Crabtree R.H., Balcells D., "The neutron diffraction structure of [Ir4(IMe)8H10]2+ polyhydride cluster: Testing the computational hydride positional assignments", Journal of Organometallic Chemistry, 849–850, 17-21 (2017).
Xu H., Hu C.T., Wang X.P., Diao T., "Structural Characterization of β-Agostic Bonds in Pd-Catalyzed Polymerization", Organometallics, 36, 21, 4099–4102 (2017).

2016 12 Publications

Comin R., Crawford M.K., Said A.H., Herron N., Guise W.E., Wang X.P., Whitfield P., Jain A., Gong X., McGaughey A.J., Sargent E.H., "Lattice dynamics and the nature of structural transitions in organolead halide perovskites", Physical Review B, 94, 094301 (2016).
Dembowski M., Olds T., Pellegrini K.L., Hoffmann C., Wang X.P., Hickam S., He J., Oliver A.G., Burns P.C., " Solution 31P NMR study of the acid-catalyzed formation of a highly charged {U24Pp12} nanocluster [(UO2)24(O2)24(P2O7)12]48- and its structural characterization in the solid state using single crystal neutron diffraction", Journal of the American Chemical Society, 138, 27, 8547-8553 (2016).
Dhayal R.S., van Zyl W.E., Liu C.W., "Polyhydrido Copper Clusters: Synthetic Advances, Structural Diversity, and Nanocluster-to-Nanoparticle Conversion", Accounts of Chemical Research, 49, 1, 86–95 (2016).
Hogan T., "Probing the spin-orbit Mott state in Sr3Ir2O7 by electron doping", Ph.D. Dissertation, Boston College (2016).
Hogan T., Bjaalie L., Zhao L., Belvin C., Wang X.P., Van de Walle C.G., Hsieh D., Wilson S.D., "Structural investigation of the bilayer iridate Sr3Ir2O7", Physical Review B, 93, 13, 134110 (2016).
Michels-Clark T.M., Savici A.T., Lynch V.E., Wang X.P., Hoffmann C., "Expanding Lorentz and spectrum corrections to large volumes of reciprocal space for single-crystal time-of-flight neutron diffraction", Journal of Applied Crystallography, 49, 497-506 (2016).
Phelan W.A., Koohpayeh S.M., Cottingham P., Tutmaher J.A., Leiner J., Lumsden M.D., Lavelle C.M., Wang X.P., Hoffmann C., Siegler M.A., Haldolaarachchige N., Young D.P., McQueen T.M., "On the Chemistry and Physical Properties of Flux and Floating Zone Grown SmB6 Single Crystals", Scientific Reports, 6, 20860 (2016).
Purevjav N., Okuchi T., Tomioka N., Wang X.P., Hoffmann C., "Quantitative analysis of hydrogen sites and occupancy in deep mantle hydrous wadsleyite using single crystal neutron diffraction", Scientific Reports, 6, 34988 (2016).
Ren Y., Oswald I.W., Wang X.P., McCandless G.T., Chan J., " Orientation of Organic Cations in Hybrid Inorganic-Organic Perovskite CH3NH3PbI3 from Sub-atomic Resolution Single Crystal Neutron Diffraction Structural Studies", Crystal Growth and Design, 16, 5, 2945–2951 (2016).
Wang C.L., Riedel R.A., "Improved neutron-gamma discrimination for a 6Li-glass neutron detector using digital signal analysis methods", Review of Scientific Instruments, 87, 01, 013301 (2016).
Whitfield P., Coelho A.A., "Asymmetric band flipping for time-of-flight neutron diffraction data", Journal of Applied Crystallography, 49, 1806-1809 (2016).

2015 12 Publications

Bullock R.M., Helm M.L., "Molecular Electrocatalysts for Oxidation of Hydrogen Using Earth-Abundant Metals: Shoving Protons Around with Proton Relays", Accounts of Chemical Research, 48, 7, 2017–2026 (2015).
Dhayal R.S., Liao J., Kahlal S., Wang X.P., Liu Y.C., Chiang M.H., van Zyl W.E., Saillard J., Liu C.W., "[Cu32(H)20{S2P(OiPr)2}12]: The largest number of hydrides recorded in a molecular nanaocluster by neutron diffraction", Chemistry - A European Journal, 21, 9, 8369-8374 (2015).
Dhayal R.S., Liao J., Wang X.P., Liu Y.C., Chiang M.H., Kahlal S., Saillard J., Liu C.W., "Diselenophosphate-Induced Conversion of an Achiral [Cu20H11{S2P(OiPr)2}9] into a Chiral [Cu20H11{Se2P(OiPr)2}9] Polyhydrido Nanocluster", Angewandte Chemie International Edition, 54, 46, 13604–13608 (2015).
Fong H., "Metallaboratrane Facilitated E-H Bond Activation and Hydrogenation Catalysis", Ph.D. Dissertation, California Institute of Technology (2015).
Hathwar V.R., Sist M., Joergensen M.R., Mamakhel A.H., Wang X.P., Hoffmann C., Sugimoto K., Overgaard J., Iversen B.B., "Quantitative analysis of intermolecular interactions in orthorhombic rubrene", IUCrJ, 2, 5, 563-574 (2015).
McIntyre G.J., "Area detectors in single-crystal neutron diffraction", Journal of Physics D: Applied Physics, 48, 50, 504002 (2015).
Okuchi T., Purevjav N., Tomioka N., Lin J.F., Kuribayashi T., Schoneveld L., Hwang H., Sakamoto N., Kawasaki N., Yurimoto H., "Synthesis of large and homogeneous single crystals of water-bearing minerals by slow cooling at deep-mantle pressures.", American Mineralogist, 100, 7, 1483-1492 (2015).
Pellegrini K.L., "Solid State and Aqueous Behavior of Uranyl Peroxide Cage Clusters", Ph.D. Dissertation, University of Notre Dame (2015).
Pramanick A., Wang X.P., Hoffmann C., Diallo S.O., Joergensen M.R., Wang X.L., "Microdomain dynamics in single-crystal BaTiO3 during paraelectric-ferroelectric phase transition measured with time-of-flight neutron scattering", Physical Review B, 92, 17, 174103 (2015).
Ren Z., "Combined neutron, transport and material based investigation in Ca3Ir4Sn13", Ph.D. Dissertation, Boston College (2015).
Riedel R.A., Donahue N., Visscher T., Montcalm C., "Design and performance of a large area neutron sensitive anger camera", Nuclear Instruments and Methods in Physics Research Section A, 794, 224-233 (2015).
Ye F., Wang X.P., Hoffmann C., Wang J.C., Chi S.X., Matsuda M., Chakoumakos B.C., Fernandez-Baca J.A., Cao G., "Structure symmetry determination and magnetic structure evolution in Sr2 Ir1-xRhxO4", Physical Review B, 92, 20, 201112(R) (2015).

2014 10 Publications

Blankenship T., "Zintl and Intermetallic Phases Grown from Calcium/Lithium Flux", Ph.D. Dissertation, Florida State University (2014).
Blankenship T., Wang X.P., Hoffmann C., Latturner S.E., "LiCa3As2H and Ca14As6X7 (X = C, H, N): Two New Arsenide Hydride Phases Grown from Ca/Li Metal Flux", Inorganic Chemistry, 53, 19, 10620-10626 (2014).
Gunderson W.A., Suess D., Fong H., Wang X.P., Hoffmann C., Cutsail G.E., Peters J.C., Hoffman B.M., "Free H2 Rotation vs Jahn-Teller Constraints in the Non-Classical Trigonal (TBP)Co-H2 Complex", Journal of the American Chemical Society, 136, 42, 14998-15009 (2014).
Joergensen M.R., Hathwar V.R., Sist M., Wang X.P., Hoffmann C., Briseno A.L., Overgaard J., Iversen B.B., "Supporting information for: Accurate Atomic Displacement Parameters from Time-of-Flight Neutron Diffraction Data at TOPAZ", Acta Crystallographica Section A, 70, 679-681 (2014).
Li C.W., Ma J., Cao H.B., May A.F., Abernathy D.L., Ehlers G., Hoffmann C., Wang X.P., Hong T., Huq A., Gourdon O.A., Delaire O., "Anharmonicity and atomic distribution of SnTe and PbTe thermoelectrics", Physical Review B, 90, 214303 (2014).
Liao J., Dhayal R.S., Wang X.P., Kahal S., Saillard J., Liu C.W., "Neutron Diffraction Studies of a Four-Coordinated Hydride in Near Square-Planar Geometry", Inorganic Chemistry, 53, 20, 11140-11145 (2014).
Liu T., Wang X.P., Hoffmann C., DuBois D.L., Bullock R.M., "Heterolytic Cleavage of Hydrogen by an Iron Hydrogenase Model: An Fe-H ... H-N Dihydrogen Bond Characterized by Neutron Diffraction", Angewandte Chemie International Edition, 53, 21, 5300-5304 (2014).
Michels-Clark T.M., "Methods for quantitative local structure analysis of crystalline materials employing high performance computing", Ph.D. Dissertation, University of Tennessee (2014).
Overgaard J., Walsh J.P., Hathwar V.R., Joergensen M.R., Hoffmann C., Platts J.A., Piltz R., Winpenny R.E., "Relationships between Electron Density and Magnetic Properties in Water-Bridged Dimetal Complexes", Inorganic Chemistry, 53, 21, 11531-11539 (2014).
Schultz A.J., Joergensen M.R., Wang X.P., Mikkelson R.L., Mikkelson D.J., Lynch V.E., Peterson P.F., "Integration of neutron time-of-flight single-crystal Bragg peaks in reciprocal space", Journal of Applied Crystallography, 47, 915-921 (2014).

2013 2 Publications

Janssen Y., Santhanagopalan D., Qian D., Chi M., Wang X.P., Hoffmann C., Meng Y.S., Khalifah P.G., "Reciprocal salt flux growth of LiFePO4 single crystals with controlled defect concentrations", Chemistry of Materials, 25, 22, 4574-4584 (2013).

2012 3 Publications

Phelan W.A., "Challenges in the discovery and characterization of magnetic intermetallics", Ph.D. Dissertation, Louisiana State University (2012).
Phelan W.A., Kangas M.J., McCandless G.T., Drake B.L., Haldolaarachchige N., Zhao L.L., Wang J.K., Wang X.P., Young D.P., Morosan E., Hoffmann C., Chan J., "Synthesis, structure, and physical properties of Ln(Cu,Al,Ga)13-x (Ln = La-Pr, and Eu) and Eu(Cu,Al)13-x", Inorganic Chemistry, 51, 19, 10193-10202 (2012).
Pramanick A., Wang X.P., An K., Stoica A.D., Yi J., Gai Z., Hoffmann C., Wang X.L., "Structural modulations and magnetic properties of off-stoichiometric Ni-Mn-Ga magnetic shape memory alloys", Physical Review B, 85, 144412 (2012).

2011 2 Publications

Jogl G., Wang X.P., Mason S.A., Kovalesky A., Mustyakimov M., Fisher S.Z., Hoffmann C., Kratky C., Langan P., "High resolution neutron crystallographic studies of the hydration of coenzyme cob(11)alamin", Acta Crystallographica Section D, 67, 584-591 (2011).
Zikovsky J., Peterson P.F., Wang X.P., Frost M., Hoffmann C., "CrystalPlan: an experiment-planning tool for crystallography", Journal of Applied Crystallography, 44, 418-423 (2011).

2010 1 Publications

Frost M., Hoffmann C., Thomison J., Overbay M., Austin M., Carman P., Viola R., Miller E., Mosier L., "Initial testing of compact crystal positioning system for the TOPAZ single-crystal diffractometer at the Spallation Neutron Source", Journal of Physics: Conference Series, 251, 12084 (2010).