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At least 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Te4Mo3WSe4 by Materials Project

(MoTe2)2WSe2MoSe2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoSe2 sheet oriented in the (0, 0, 1) direction; two MoTe2 sheets oriented in the (0, 0, 1) direction; and one WSe2 sheet oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo+4.67+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.57 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In each MoTe2 sheet, Mo+4.67+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.72 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. All Te–Mo bond lengths are 2.72 Å. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo+4.67+ atoms. All Te–Mo bond lengths are 2.72 Å. In the WSe2 sheet, W2+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. There are three shorter (2.57 Å) and three longer (2.58 Å) W–Se bond lengths. Se2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg6Mo by Materials Project

RbMg6Mo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to twelve Mg atoms to form RbMg12 cuboctahedra that share corners with four equivalent RbMg12 cuboctahedra, corners with eight equivalent MoMg12 cuboctahedra, edges with eight equivalent MgRb2Mg8Mo2 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, faces with four equivalent MgRb2Mg8Mo2 cuboctahedra, and faces with four equivalent MoMg12 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.47–3.57 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Rb, eight Mg, and two equivalent Mo atoms to form MgRb2Mg8Mo2 cuboctahedra that share corners with twelve equivalent MgRb2Mg8Mo2 cuboctahedra, edges with four equivalent RbMg12 cuboctahedra, edges with four equivalent MoMg12 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with six equivalent MgRb2Mg8Mo2 cuboctahedra. There are six shorter (3.25 Å) and two longer (3.26 Å) Mg–Mg bond lengths. There are one shorter (3.46 Å) and one longer (3.47 Å) Mg–Mo bond lengths. In the second Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Rb, four equivalent Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.90 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, four equivalent Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.90 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, four equivalent Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.90 Å. Mo is bonded to twelve Mg atoms to form distorted MoMg12 cuboctahedra that share corners with four equivalent MoMg12 cuboctahedra, corners with eight equivalent RbMg12 cuboctahedra, edges with eight equivalent MgRb2Mg8Mo2 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, faces with four equivalent RbMg12 cuboctahedra, and faces with four equivalent MgRb2Mg8Mo2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg6Mo by Materials Project

KMg6Mo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with four equivalent KMg12 cuboctahedra, corners with eight equivalent MoMg12 cuboctahedra, edges with eight equivalent MgK2Mg8Mo2 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with four equivalent MgK2Mg8Mo2 cuboctahedra, and faces with four equivalent MoMg12 cuboctahedra. There are four shorter (3.29 Å) and eight longer (3.43 Å) K–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent Mo atoms to form distorted MgK2Mg8Mo2 cuboctahedra that share corners with twelve equivalent MgK2Mg8Mo2 cuboctahedra, edges with four equivalent KMg12 cuboctahedra, edges with four equivalent MoMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with six equivalent MgK2Mg8Mo2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.22 Å. There are one shorter (3.27 Å) and one longer (3.32 Å) Mg–Mo bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, six Mg, and two equivalent Mo atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) Mg–Mg bond lengths. Both Mg–Mo bond lengths are 2.96 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, six Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.98 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, six Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.97 Å. Mo is bonded to twelve Mg atoms to form MoMg12 cuboctahedra that share corners with four equivalent MoMg12 cuboctahedra, corners with eight equivalent KMg12 cuboctahedra, edges with eight equivalent MgK2Mg8Mo2 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, faces with four equivalent KMg12 cuboctahedra, and faces with four equivalent MgK2Mg8Mo2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbMo3C4 by Materials Project

NbMo3C4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nb5+ is bonded to six equivalent C4- atoms to form NbC6 octahedra that share corners with six equivalent MoC6 octahedra, edges with six equivalent NbC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Nb–C bond lengths are 2.23 Å. There are two inequivalent Mo+3.67+ sites. In the first Mo+3.67+ site, Mo+3.67+ is bonded to six C4- atoms to form MoC6 octahedra that share corners with three equivalent NbC6 octahedra, corners with three equivalent MoC6 octahedra, edges with three equivalent NbC6 octahedra, and edges with nine MoC6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.18 Å) and three longer (2.23 Å) Mo–C bond lengths. In the second Mo+3.67+ site, Mo+3.67+ is bonded to six equivalent C4- atoms to form a mixture of edge and corner-sharing MoC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mo–C bond lengths are 2.20 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Mo+3.67+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second C4- site, C4- is bonded to three equivalent Nb5+ and three equivalent Mo+3.67+ atoms to form a mixture of edge and corner-sharing CNb3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(MoS)9 by Materials Project

Rb(MoS)9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine S atoms. There are three shorter (3.44 Å) and six longer (3.53 Å) Rb–S bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.50–2.55 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.50–2.55 Å. There are two inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to one Rb and four Mo atoms. In the second S site, S is bonded in a distorted pentagonal planar geometry to one Rb and four Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Si4Mo3 by Materials Project

Tb2Mo3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded to seven Si4- atoms to form distorted TbSi7 pentagonal bipyramids that share corners with four equivalent MoSi6 octahedra, corners with six equivalent TbSi7 pentagonal bipyramids, corners with five equivalent MoSi6 pentagonal pyramids, edges with three equivalent TbSi7 pentagonal bipyramids, edges with two equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, faces with two equivalent TbSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Tb–Si bond distances ranging from 2.82–3.05 Å. There are two inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form MoSi6 octahedra that share corners with four equivalent MoSi6 octahedra, corners with eight equivalent TbSi7 pentagonal bipyramids, corners with six equivalent MoSi6 pentagonal pyramids, faces with four equivalent TbSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–Si bond distances ranging from 2.66–2.71 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with three equivalent MoSi6 octahedra, corners with five equivalent TbSi7 pentagonal bipyramids, corners with four equivalent MoSi6 pentagonal pyramids, edges with two equivalent TbSi7 pentagonal bipyramids, edges with four equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, and faces with four equivalent TbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Mo–Si bond distances ranging from 2.54–2.65 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Tb3+, four Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.55 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Tb3+, five Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(MoS)9 by Materials Project

Cs(MoS)9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine S atoms. There are three shorter (3.65 Å) and six longer (3.68 Å) Cs–S bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.50–2.55 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to four S atoms. There are two shorter (2.50 Å) and two longer (2.54 Å) Mo–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to one Cs and four Mo atoms. In the second S site, S is bonded in a distorted pentagonal planar geometry to one Cs and four Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCo4Mo by Materials Project

TaMoCo4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ta is bonded in a 10-coordinate geometry to one Mo and twelve Co atoms. The Ta–Mo bond length is 2.84 Å. There are a spread of Ta–Co bond distances ranging from 2.72–2.85 Å. Mo is bonded in a 1-coordinate geometry to one Ta, three equivalent Mo, and twelve Co atoms. All Mo–Mo bond lengths are 2.86 Å. There are a spread of Mo–Co bond distances ranging from 2.71–2.79 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Mo and six equivalent Co atoms to form CoCo6Mo6 cuboctahedra that share corners with twelve equivalent CoTa3Co6Mo3 cuboctahedra, edges with six equivalent CoCo6Mo6 cuboctahedra, and faces with twenty CoTa6Co6 cuboctahedra. All Co–Co bond lengths are 2.37 Å. In the second Co site, Co is bonded to six equivalent Ta and six equivalent Co atoms to form CoTa6Co6 cuboctahedra that share corners with twelve equivalent CoTa3Co6Mo3 cuboctahedra, edges with six equivalent CoTa6Co6 cuboctahedra, and faces with twenty CoCo6Mo6 cuboctahedra. All Co–Co bond lengths are 2.37 Å. In the third Co site, Co is bonded to three equivalent Ta, three equivalent Mo, and six Co atoms to form CoTa3Co6Mo3 cuboctahedra that share corners with eighteen CoCo6Mo6 cuboctahedra, edges with six equivalent CoTa3Co6Mo3 cuboctahedra, and faces with eighteen CoCo6Mo6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.39 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Accurate Determination of the Quantity and Spatial Distribution of Counterions around a Spherical Macroion

Abstract The accurate distribution of countercations (Rb + and Sr 2+ ) around a rigid, spherical, 2.9‐nm size polyoxometalate cluster, {Mo 132 } 42− , is determined by anomalous small‐angle X‐ray scattering. Both Rb + and Sr 2+ ions lead to shorter diffuse lengths for {Mo 132 } than prediction. Most Rb + ions are closely associated with {Mo 132 } by staying near the skeleton of {Mo 132 } or in the Stern layer, whereas more Sr 2+ ions loosely associate with {Mo 132 } in the diffuse layer. The stronger affinity of Rb + ions towards {Mo 132 } than that of Sr 2+ ions explains the anomalous lower critical coagulation concentration of {Mo 132 } with Rb + compared to Sr 2+ . The anomalous behavior of {Mo 132 } can be attributed to majority of negative charges being located at the inner surface of its cavity. The longer anion–cation distance weakens the Coulomb interaction, making the enthalpy change owing to the breakage of hydration layers of cations more important in regulating the counterion–{Mo 132 } interaction.

Chen, Jiahui↗
DOE OSTI2021

Adsorption and Surface Diffusion of Metals on α-Al2O3 for Advanced Manufacturing Applications

Abstract The adsorption and diffusion of Mo and Nb adatoms on the $$\alpha$$ α -Al 2 O 3 (0001) surface were explored using density functional theory-based methods. Adsorption energies of Mo and Nb adatoms at minima sites on the surface were determined. Mo and Nb adatoms prefer to adsorb to the same locations on the surface, and larger adsorption energies calculated for Nb compared to Mo indicate that Nb adatom-surface interactions are stronger than Mo. Using minima adsorption sites as initial and final locations for surface diffusion, energy barriers for diffusion were calculated using the nudged elastic band method. Overall, Mo and Nb follow roughly the same diffusion paths. The diffusion pre-factors for Mo and Nb are similar; however, Mo diffusion has a lower energy barrier and thus a larger diffusion coefficient compared with Nb. These results provide insight into the role of surface diffusion of Mo and Nb adatoms during advanced manufacturing processes.

Biaggne, Austin (ORCID:0000000328074960)↗
DOE OSTI2022

LiMo 8 O 10 : Polar Crystal Structure with Infinite Edge-Sharing Molybdenum Octahedra

Here, polycrystalline LiMo 8 O 10 was prepared in a sealed Mo crucible at 1380 °C for 48 h using the conventional high-temperature solid-state method. The polar tetragonal crystal structure (space group I4 1 md) is confirmed based on the Rietveld refinement of powder neutron diffraction and 7 Li/ 6 Li solid-state NMR. The crystal structure features infinite chains of Mo 4 O 5 (i.e., Mo 2 Mo 4/2 O 6/2 O 6/3 ) as a repeat unit containing edge-sharing Mo 6 octahedra with strong Mo–Mo metal bonding along the chain. X-ray absorption near-edge spectroscopy of the Mo-L 3 edge is consistent with the formal Mo valence/configuration. Magnetic measurements reveal that LiMo 8 O 10 is paramagnetic down to 1.8 K. Temperature-dependent resistivity [ρ(T)] measurement indicates a semiconducting behavior that can be fitted with Mott’s variable range hopping conduction mechanism in the temperature range of 215 and 45 K. The ρ(T) curve exhibits an exponential increase below 5 K with a large ratio of ρ 1.8 /ρ 300 = 435. LiMo 8 O 10 shows a negative field-dependent magnetoresistance between 2 and 25 K. Heat capacity measurement fitted with the modified Debye model yields the Debye temperature of 365 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Improving equations of state calibrations in the toroidal DAC—The case study of molybdenum

We report an updated isothermal equation of state (EoS) of molybdenum (Mo) obtained by compression in beveled and toroidal diamond-anvil cells (DACs). For an improved compression environment, we developed a copper (Cu) pressure-transmitting medium (PTM) for the toroidal diamond-anvil cell samples, as it is a soft metal compared to Mo with a well calibrated EoS. A Ne PTM was used for the conventional beveled DAC samples. The unit-cell volumes of Mo were measured to 336(1) GPa in the Cu PTM and 231.2(6) GPa in the Ne PTM at room temperature. We additionally calculated elastic stiffness and compliance constants and evaluated the uniaxial stress of Mo and Cu with pressure. A new EoS for Mo is presented from data collected in all sample environments and compared to our theoretical predictions as well as previous compression studies of Mo. The (200) lattice plane of Mo produced the lowest volumes across the pressure range of this study for all compression environments, suggesting that it is less affected by nonhydrostatic stresses in the DAC compared to the other observed diffraction planes. The presented Mo EoS is compatible with extrapolations of EoS fits of Mo in helium (He) within ~1% at 330 GPa. Results from this work demonstrate that compressing a sample in a softer metal in the toroidal DAC can improve the compression environment and result in measured sample volumes comparable to those collected in noble-gas media at multi-megabar conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Design Optimization of A generic Fissile Solution for Mo99 production using Electron Beam-based Neutron Generator using MCNP+CFD

Molybdenum-99 ( 99 Mo) is a medical isotope used in 80% of all medical imaging procedures today. However, 99 Mo is not directly administered to patients for imaging; its decay product, technetium-99m ( 99 mTc), is a metastable isotope with a half-life of ~6 hours. Such a short half-life does not allow for production, separation, and application to a patient before decaying further. Therefore, the solution is to produce the precursor to 99 mTc, 99 Mo. 99 Mo has a half-life of 66 hours, long enough to produce the material and send it to the desired location before it fully decays. Under National Nuclear Security Administration’s (NNSA) highly enriched uranium (HEU) minimization mission, the Material Management and Minimization (M3) office leads the Molybdenum-99 (Mo-99) program. A major goal of the Mo-99 program is to develop methods of producing 99 Mo using low enriched uranium (LEU) opposed to the traditionally used HEU domestically in the U.S. Internationally, LEU is the new standard for use in research reactors and isotope production facility. In this study, we introduce a generic fissile solution system for 99 Mo production facility meeting the design requirement of 1) LEU usage as fissile material and 2) subcritical fissile system coupled with a horizontal electron beam (E-beam) accelerator. The focus of this research is to optimize a fissile solution configuration for maximum 99 Mo production yield using MCNP model, and ultimately implement the optimized design with computational fluid dynamics (CFD) model to understand thermal hydraulic behavior and solution convection characteristic. The report consists of two parts: 1) isotope yield calculation and criticality analysis with a wide range of parametric test matrix, and 2) thermal hydraulic analysis for solution mixing and cooling assessment.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Flow Induced Vibration Studies in Pressurized Helium Gas Cooling Channels

Production of metastable Technetium-99 (Tc-99m), a radioactive tracer that emits gamma rays, is vital to the medical imaging community. Tc-99m is extracted from the decay of Molybdenum-99 (Mo-99) which has a half-life of about 2-3 days. The work presented in this report is part of the NNSA’s mission to produce Mo-99 commercially, within the US, without the use of highly enriched uranium (HEU) in support of nonproliferation and global security. Los Alamos National Laboratory (LANL) is working with NorthStar Medical Radioisotopes (NMR) on their efforts to produce Mo-99 through the irradiation of Mo-100 targets using an electron beam. The NMR target comprises a stack of approximately 60-70 Mo-100 disks with diameter 24 mm and thickness 0.74 mm held in stainless steel laminations, each separated using 0.25 mm thick stainless steel spacers. The symmetric target stack is housed in an Inconel vessel with two Inconel windows on either side. Two electron accelerators are used to produce 40 MeV, 3.16 µA electron beams each that penetrate the Inconel windows and irradiate the Mo-100 disks. Approximately 90% of the total 250 kW beam power is deposited in the NMR target during the irradiation process. During irradiation, pressurized helium gas flows through 0.25 mm thin gaps between the disks cooling the beam window, target disks, disk laminations and spacers. Both NMR and LANL have found during cold testing of the target system (no heat deposition) that the Mo-100 disks undergo significant mass loss and disk breakage due to vibrations induced by the flowing helium gas. The mass loss is not only undesirable due to monetary loss from reduced final quantities of Mo-99, but also due to the hazards associated with radioactive material trapped in the cooling lines and particle filters. The effect of flow rate and target geometry on the flow induced vibrations need to be quantified, and recommendations provided to minimize this mass loss. This work describes LANL’s experimental characterization of the flow induced vibrations and disk mass loss in a reduced scale set-up containing 10 Mo-100 disks. We use high speed imaging, displacement measurements and microphone measurements combined with signal processing to estimate the vibration frequency of each disk. The effect of disk thickness, target fit and duration of testing on the mass loss is described. We find that in the current configuration of NMR targets, the vibrations and mass loss on the first disk are minimized, while those in the adjacent disks are highest. The microphone and high-speed image data show that increased flow rates and increased duration of testing increases vibration frequency and mass loss. The mass loss is due to both disk rotation and back and forth motion. There are visible wear marks on the disks with the highest mass loss. We also note that the current NMR window gap reduces flow induced vibrations compared to the previous smaller gaps. Longer duration testing will provide more data and verification for the findings presented in this report. The work will be continued in FY 24.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Materials Data on Mo5As4 by Materials Project

Mo5As4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded to five equivalent As3- atoms to form a mixture of distorted corner and edge-sharing MoAs5 square pyramids. There are a spread of Mo–As bond distances ranging from 2.51–2.69 Å. In the second Mo+2.40+ site, Mo+2.40+ is bonded in a square co-planar geometry to four equivalent As3- atoms. All Mo–As bond lengths are 2.82 Å. As3- is bonded in a 6-coordinate geometry to six Mo+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo4P9O32 by Materials Project

Mo4P9O32 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Mo+4.75+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.93–2.05 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–36°. There are a spread of P–O bond distances ranging from 1.46–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–49°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 38°. All P–O bond lengths are 1.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+4.75+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.75+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mo+4.75+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.75+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+4.75+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.75+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2NCl7 by Materials Project

Mo2NCl7 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two Mo2NCl7 ribbons oriented in the (1, 1, 0) direction. there are four inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded in a 6-coordinate geometry to one N3- and five Cl1- atoms. The Mo–N bond length is 1.72 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.85 Å. In the second Mo5+ site, Mo5+ is bonded in a 6-coordinate geometry to one N3- and five Cl1- atoms. The Mo–N bond length is 1.72 Å. There are a spread of Mo–Cl bond distances ranging from 2.26–2.83 Å. In the third Mo5+ site, Mo5+ is bonded to one N3- and five Cl1- atoms to form distorted face-sharing MoNCl5 octahedra. The Mo–N bond length is 1.99 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.50 Å. In the fourth Mo5+ site, Mo5+ is bonded to one N3- and five Cl1- atoms to form distorted face-sharing MoNCl5 octahedra. The Mo–N bond length is 2.00 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.51 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Mo5+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Mo5+ atoms. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo5+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo5+ atoms. In the eighth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo5+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo5+ atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo5+ atoms.

36 MATERIALS SCIENCE↗