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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PrTl(SO5)2 by Materials Project

PrTl(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.99 Å. Tl is bonded in a distorted bent 120 degrees geometry to two O atoms. There are one shorter (2.69 Å) and one longer (2.70 Å) Tl–O bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Pr, one Tl, and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a water-like geometry to one Pr and one S atom. In the fourth O site, O is bonded in a linear geometry to one Pr and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Pr and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Pr and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Pr and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one O atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Pr and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Pr, one Tl, and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Boundary zonal flows in rapidly rotating turbulent thermal convection

Recently, in Zhang et al. ( Phys. Rev. Lett. , vol. 124, 2020, 084505), it was found that, in rapidly rotating turbulent Rayleigh–Bénard convection in slender cylindrical containers (with diameter-to-height aspect ratio $\varGamma =1/2$ ) filled with a small-Prandtl-number fluid ( ${Pr}\approx 0.8$ ), the large-scale circulation is suppressed and a boundary zonal flow (BZF) develops near the sidewall, characterized by a bimodal probability density function of the temperature, cyclonic fluid motion and anticyclonic drift of the flow pattern (with respect to the rotating frame). This BZF carries a disproportionate amount ( ${>}60\,\%$ ) of the total heat transport for ${Pr} < 1$ , but decreases rather abruptly for larger ${Pr}$ to approximately $35\,\%$ . In this work, we show that the BZF is robust and appears in rapidly rotating turbulent Rayleigh–Bénard convection in containers of different $\varGamma$ and over a broad range of ${Pr}$ and ${Ra}$ . Furthermore, tirect numerical simulations for Prandtl number $0.1 \leq {\textit {Pr}} \leq 12.3$ , Rayleigh number $10^7 \leq {Ra} \leq 5\times 10^{9}$ , inverse Ekman number $10^{5} \leq 1/{\textit {Ek}} \leq 10^{7}$ and $\varGamma = 1/3$ , 1/2, 3/4, 1 and 2 show that the BZF width $\delta _0$ scales with the Rayleigh number ${Ra}$ and Ekman number ${\textit {Ek}}$ as $\delta _0/H \sim \varGamma ^{0} Pr^{\{-1/4, 0\}} {Ra}^{1/4} {\textit {Ek}}^{2/3}$ ( $\{{\textit {Pr}}<1, {\textit {Pr}}>1\}$ ) and with the drift frequency scales as $\omega /\varOmega \sim \varGamma ^{0} Pr^{-4/3} {Ra}\,{\textit {Ek}}^{5/3}$ , where $H$ is the cell height and $\varOmega$ the angular rotation rate. The mode number of the BZF is 1 for $\varGamma \lesssim 1$ and $2 \varGamma$ for $\varGamma = \{1,2\}$ independent of ${Ra}$ and ${Pr}$ . The BZF is quite reminiscent of wall mode states in rotating convection.

42 ENGINEERING↗
DOE OSTI2026

Pyridine Complexes of Iodobismuthate(III) Anions

We report a rare family of pyridine-coordinated iodobismuthate(III) salts supported by alkyltriphenylphosphonium and tetraphenylphosphonium cations. Reactions of BiI 3 with Ph 3 PR + I − (R = Me, Et, n Pr, n Bu, Ph) in neat pyridine, followed by crystallization, yield structurally tunable bismuth-halide-pyridine anions dictated by reagent stoichiometry. Combination of BiI 3 and Ph 3 PR + I − in 2:1 ratio produced [Ph 3 PR] 2 [BiI 5 Py], 1 (R = Me, Et, n Pr, Ph), while combination in 1:1 ratio resulted in three compounds: [Ph 3 PR][cis-BiI 4 Py 2 ], 2 (R = n Pr, Ph), [Ph 3 PR][trans-BiI 4 Py 2 ], 3 (R = Me, Et, Ph), and [Ph 3 PR] 2 [transoid-Bi 2 I 8 Py 2 ], 4 (R = Me, Et, n Pr, n Bu, Ph). In many cases, the compounds were isolated as Py or Et 2 O solvates, and in some cases, multiple degrees of solvation or polymorphism were encountered. Hirshfeld analysis of 1–4 showed the major anion–cation/anion/solvent interactions to be H⋯I, H⋯H, and C⋯H. Diffuse reflectance measurements of representative compounds, all of which were yellow-orange to red-orange, revealed bandgaps in the range of 1.9–2.2 eV, where density-of-states KS-DFT calculations attribute the absorption to metal-centered charge transfer within the anionic unit. NLMO and QTAIM analyses further indicate predominantly ionic Bi(III)–I/pyridine bonding with robust inner-sphere coordination that is insensitive to anion speciation.

Bismuth Compounds↗
DOE OSTI2025

Barriers and Benefits: Understanding Riders’ Views on Pooled Rideshare in the U.S.

This manuscript provides actionable recommendations to enhance user satisfaction and address existing barriers regarding pooled rideshare (PR) in the United States. Despite PR’s intended benefits, such as reduced traffic congestion and cost savings, its adoption remains limited. To identify these actionable items, a U.S. nationwide survey with 5385 participants explored transportation preferences, barriers, and motivators for PR use in the summer of 2021. First, two factor analyses were conducted. The first factor analysis identified the five factors associated with one’s willingness to consider PR (time/cost, traffic/environment, safety, privacy, and service experience). The second factor analysis revealed the four factors related to ways to optimize one’s PR experience (comfort/ease of use, convenience, vehicle technology/accessibility, and passenger safety). Privacy concerns, for instance, were found to reduce the likelihood of PR adoption by 77%, and convenience had the potential to increase it by 156%. A structural equation model evaluated the relationships among these nine key factors influencing PR usage to develop the Pooled Rideshare Acceptance Model (PRAM). The privacy, safety, trust service, and convenience factors each had a significant large effect (Cohen’s f 2 > 0.35) on the model. PRAM was extended using multigroup analyses to reveal the nuanced impact of 16 demographics, including gender, generation, rideshare experience, etc., highlighting the need for tailored strategies to improve PR acceptance through the Pooled Rideshare Acceptance Model Multigroup Analyses (PRAMMAs). Multiple workshops were held with diverse audiences to translate the team’s findings to date into 84 actionable recommendations, categorized across topical areas like safety, routing, driver and passenger selection, user education, etc. These findings are a foundation for a future study to determine which items resonate with different user groups. In the meantime, the actional items serve as a user-driven resource for policymakers, transportation network companies, and researchers, offering a roadmap to potential improvements to PR services to address existing concerns with the goal of increasing the usage of PR.

actionable recommendations↗
NASA NTRS2010

Methods and Results for a Global Precipitation Measurement (GPM) Validation Network Prototype

As one component of a ground validation system to meet requirements for the upcoming Global Precipitation Measurement (GPM) mission, a quasi-operational prototype a system to compare satellite- and ground-based radar measurements has been developed. This prototype, the GPM Validation Network (VN), acquires data from the Precipitation Radar (PR) on the Tropical Rainfall Measuring Mission (TRMM) satellite and from ground radar (GR) networks in the continental U.S. and participating international sites. PR data serve as a surrogate for similar observations from the Dual-frequency Precipitation Radar (DPR) to be present on GPM. Primary goals of the VN prototype are to understand and characterize the variability and bias of precipitation retrievals between the PR and GR in various precipitation regimes at large scales, and to improve precipitation retrieval algorithms for the GPM instruments. The current VN capabilities concentrate on comparisons of the base reflectivity observations between the PR and GR, and include support for rain rate comparisons. The VN algorithm resamples PR and GR reflectivity and other 2-D and 3-D data fields to irregular common volumes defined by the geometric intersection of the instrument observations, and performs statistical comparisons of PR and GR reflectivity and estimated rain rates. Algorithmic biases and uncertainties introduced by traditional data analysis techniques are minimized by not performing interpolation or extrapolation of data to a fixed grid. The core VN dataset consists of WSR-88D GR data and matching PR orbit subset data covering 21 sites in the southeastern U. S., from August, 2006 to the present. On average, about 3.5 overpass events per month for these WSR-88D sites meet VN criteria for significant precipitation, and have matching PR and GR data available. This large statistical sample has allowed the relative calibration accuracy and stability of the individual ground radars, and the quality of the PR reflectivity attenuation correction in convective and stratiform precipitation to be evaluated. We will present results of PR-GR reflectivity and rain rate bias comparisons for each OR site, and for different rain types, for the full data set and as time series. The capabilities of the statistical analysis and vertical cross section tools for display and analysis of individual site overpass event data will be described, and examples of the tools' outputs will be shown.

Morris, Kenneth R.↗
DOE OSTI2020

Materials Data on Pr2ReC2 by Materials Project

Pr2ReC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted square co-planar geometry to four C atoms. There are a spread of Pr–C bond distances ranging from 2.67–2.97 Å. In the second Pr site, Pr is bonded to five C atoms to form a mixture of distorted corner and edge-sharing PrC5 square pyramids. There are a spread of Pr–C bond distances ranging from 2.61–2.73 Å. Re is bonded in a distorted trigonal planar geometry to three C atoms. There are a spread of Re–C bond distances ranging from 1.92–2.05 Å. There are two inequivalent C sites. In the first C site, C is bonded to five Pr and one Re atom to form a mixture of distorted corner and edge-sharing CPr5Re octahedra. The corner-sharing octahedra tilt angles range from 7–44°. In the second C site, C is bonded to four Pr and two equivalent Re atoms to form a mixture of corner and edge-sharing CPr4Re2 octahedra. The corner-sharing octahedra tilt angles range from 12–44°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr7O12 by Materials Project

Pr7O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Pr+3.43+ sites. In the first Pr+3.43+ site, Pr+3.43+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Pr–O bond lengths are 2.37 Å. In the second Pr+3.43+ site, Pr+3.43+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pr+3.43+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr+3.43+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Ga3 by Materials Project

Pr5Ga3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.14–3.42 Å. In the second Pr site, Pr is bonded to five Ga atoms to form distorted corner-sharing PrGa5 square pyramids. There are one shorter (3.18 Å) and four longer (3.22 Å) Pr–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Pr atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to eight Pr and one Ga atom. The Ga–Ga bond length is 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrTlPd by Materials Project

PrPdTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to two equivalent Pr, five Pd, and three equivalent Tl atoms. Both Pr–Pr bond lengths are 3.24 Å. There are four shorter (3.32 Å) and one longer (3.48 Å) Pr–Pd bond lengths. There are one shorter (3.02 Å) and two longer (3.17 Å) Pr–Tl bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted trigonal planar geometry to three equivalent Pr and three equivalent Tl atoms. All Pd–Tl bond lengths are 2.73 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Pr atoms. Tl is bonded in a 6-coordinate geometry to three equivalent Pr and one Pd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrP3O14 by Materials Project

PrP3O10(O2)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional and consists of eight hydrogen peroxide molecules and one PrP3O10 framework. In the PrP3O10 framework, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.49 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one Pr atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(Al3Rh)3 by Materials Project

Pr2(RhAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to six Rh and eleven Al atoms. There are a spread of Pr–Rh bond distances ranging from 3.48–3.53 Å. There are a spread of Pr–Al bond distances ranging from 3.11–3.20 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Pr and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.61–2.65 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Pr and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.62–2.64 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr and two equivalent Rh atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pr and three Rh atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Pr and three Rh atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2AlGe6 by Materials Project

Pr2AlGe6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to two equivalent Al and ten Ge atoms. There are one shorter (3.39 Å) and one longer (3.41 Å) Pr–Al bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.16–3.41 Å. Al is bonded in a 5-coordinate geometry to four equivalent Pr and five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.56–2.67 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Pr, one Al, and two Ge atoms. There are one shorter (2.58 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Pr and two Ge atoms. The Ge–Ge bond length is 2.64 Å. In the third Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Pr, one Al, and three Ge atoms. There are one shorter (2.51 Å) and two longer (2.59 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Pr, one Al, and three Ge atoms. The Ge–Ge bond length is 2.51 Å. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Pr, one Al, and three Ge atoms. The Ge–Ge bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ga5Au3 by Materials Project

Pr2Au3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to six Au and ten Ga atoms. There are four shorter (3.37 Å) and two longer (3.47 Å) Pr–Au bond lengths. There are a spread of Pr–Ga bond distances ranging from 3.34–3.50 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to four equivalent Pr and five Ga atoms. There are one shorter (2.52 Å) and four longer (2.62 Å) Au–Ga bond lengths. In the second Au site, Au is bonded to four equivalent Pr and eight Ga atoms to form distorted AuPr4Ga8 cuboctahedra that share corners with four equivalent AuPr4Ga8 cuboctahedra, corners with twelve GaPr4Au4 tetrahedra, edges with two equivalent GaPr4Au4 tetrahedra, faces with four equivalent AuPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Au4 cuboctahedra. There are four shorter (2.64 Å) and four longer (3.11 Å) Au–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Pr and four equivalent Au atoms to form distorted GaPr4Au4 tetrahedra that share corners with four equivalent AuPr4Ga8 cuboctahedra, corners with eight equivalent GaPr4Ga4Au4 cuboctahedra, edges with two equivalent AuPr4Ga8 cuboctahedra, edges with four equivalent GaPr4Au4 tetrahedra, and faces with four equivalent GaPr4Au4 tetrahedra. In the second Ga site, Ga is bonded to four equivalent Pr and four equivalent Au atoms to form distorted GaPr4Au4 tetrahedra that share corners with four equivalent GaPr4Ga4Au4 cuboctahedra, corners with eight equivalent AuPr4Ga8 cuboctahedra, edges with two equivalent GaPr4Ga4Au4 cuboctahedra, edges with four equivalent GaPr4Au4 tetrahedra, and faces with four equivalent GaPr4Au4 tetrahedra. In the third Ga site, Ga is bonded in a distorted trigonal planar geometry to four equivalent Pr, three Au, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.64 Å. In the fourth Ga site, Ga is bonded to four equivalent Pr, four equivalent Au, and four equivalent Ga atoms to form GaPr4Ga4Au4 cuboctahedra that share corners with four equivalent GaPr4Ga4Au4 cuboctahedra, corners with twelve GaPr4Au4 tetrahedra, edges with two equivalent GaPr4Au4 tetrahedra, faces with four equivalent AuPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Au4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Ir3 by Materials Project

Pr5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to five Ir atoms to form distorted PrIr5 trigonal bipyramids that share corners with four equivalent PrIr4 tetrahedra, corners with eleven equivalent PrIr5 trigonal bipyramids, an edgeedge with one PrIr4 tetrahedra, edges with six equivalent PrIr5 trigonal bipyramids, and faces with two equivalent PrIr5 trigonal bipyramids. There are a spread of Pr–Ir bond distances ranging from 2.99–3.27 Å. In the second Pr site, Pr is bonded to four equivalent Ir atoms to form PrIr4 tetrahedra that share corners with sixteen equivalent PrIr5 trigonal bipyramids, edges with two equivalent PrIr4 tetrahedra, and edges with four equivalent PrIr5 trigonal bipyramids. All Pr–Ir bond lengths are 2.97 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Pr atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5S8 by Materials Project

Pr5S8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Pr+3.20+ sites. In the first Pr+3.20+ site, Pr+3.20+ is bonded to six S2- atoms to form PrS6 octahedra that share corners with three equivalent PrS4 tetrahedra and edges with six equivalent PrS6 octahedra. There are three shorter (2.80 Å) and three longer (2.94 Å) Pr–S bond lengths. In the second Pr+3.20+ site, Pr+3.20+ is bonded to four equivalent S2- atoms to form corner-sharing PrS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Pr–S bond lengths are 2.76 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Pr+3.20+ atoms. In the second S2- site, S2- is bonded to four Pr+3.20+ atoms to form a mixture of distorted corner and edge-sharing SPr4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ga5Cu3 by Materials Project

Pr2Cu3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to six Cu and ten Ga atoms. There are four shorter (3.30 Å) and two longer (3.35 Å) Pr–Cu bond lengths. There are a spread of Pr–Ga bond distances ranging from 3.26–3.35 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.46 Å. In the second Cu site, Cu is bonded to four equivalent Pr and eight Ga atoms to form distorted CuPr4Ga8 cuboctahedra that share corners with four equivalent CuPr4Ga8 cuboctahedra, faces with four equivalent CuPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Cu4 cuboctahedra. There are four shorter (2.52 Å) and four longer (3.02 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.46 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr, two equivalent Cu, and three Ga atoms. There are one shorter (2.51 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr, four Cu, and one Ga atom. In the third Ga site, Ga is bonded to four equivalent Pr, four equivalent Cu, and four equivalent Ga atoms to form GaPr4Ga4Cu4 cuboctahedra that share corners with four equivalent GaPr4Ga4Cu4 cuboctahedra, faces with four equivalent CuPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Te(Mo3O23)2 by Materials Project

Pr2Te(MoO7)6(O2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two oxygen molecules and one Pr2Te(MoO7)6 sheet oriented in the (0, 0, 1) direction. In the Pr2Te(MoO7)6 sheet, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.21–2.80 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.59 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.55 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.38 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.91–2.12 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the fourth O site, O is bonded in a linear geometry to one Pr and one Mo atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one O atom. The O–O bond length is 1.41 Å. In the sixth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Pr and one Mo atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.35 Å) O–O bond length. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. The O–O bond length is 1.24 Å. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Mo, one Te, and one O atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the eighteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the nineteenth O site, O is bonded in an L-shaped geometry to one Pr and one O atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-first O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSi2Ir3 by Materials Project

PrIr3Si2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to two equivalent Pr, twelve Ir, and six equivalent Si atoms. Both Pr–Pr bond lengths are 3.65 Å. There are a spread of Pr–Ir bond distances ranging from 3.18–3.56 Å. There are a spread of Pr–Si bond distances ranging from 3.19–3.38 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Pr and four equivalent Si atoms. All Ir–Si bond lengths are 2.49 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Si atoms. There are two shorter (2.45 Å) and two longer (2.46 Å) Ir–Si bond lengths. Si is bonded in a 10-coordinate geometry to three equivalent Pr and six Ir atoms.

36 MATERIALS SCIENCE↗