Joint Sensitivity Analysis (JOSA) Exercise Meeting Sept. 21, 2021.
Abstract not provided.
Swiler, Laura Painton↗
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21-Year Modeled Spatiotemporal Low-Level Jet Climatology Along the U.S. Mid-Atlantic Coast
Offshore wind farms are influenced by a variety of meteorological phenomena, ranging in spatial and temporal extent. One of these phenomena, the low-level jet (LLJ), is defined as a local maximum in wind speed with height in the planetary boundary layer, exhibiting a "nose-like" structure usually in the lowest few hundred meters above the surface. This vertical extent of LLJs may coincide with the rotor-swept area of a wind turbine, thus having implications for potential power production and mechanical loading. Previous studies in this area based on observations have confirmed the prevalence of LLJs here, with implications on power generation, wind turbine loads, and wake recovery depending on the LLJ characteristics, such as nose height and what part of the wind turbine power curve is being impacted.
LLJ↗
SBIR Phase I Final Technical Report MODULAR NEUTRON DETECTOR ARRAY FOR PROTEIN CRYSTALLOGRAPHY BEAM LINES Award Number DE-SC0024828 Prepared for U.S. Department of Energy, Office of Science, SC-1 For the Period July 22, 2024 – April 21, 2025 Report Date November 22, 2024 Submitted by Vivek V. Nagarkar, Ph.D., Principal Investigator Report Contributors Mr. Nicholas Anastasi, Dr. Charles Sosa, Dr. Jun Wang, Dr. Lakshmi Soundara Pandian and Dr. Vivek V. Nagarkar
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Nagarkar, Vivek V.↗
SBIR Phase I Final Technical Report LOW-COST, LIGHTWEIGHT DOPED POLYMER COATINGS FOR MICROELECTRONICS VIA 3D PRINTING Award Number DE-SC0025167 Prepared for U.S. Department of Energy, Office of Science, SC-1 For the Period July 22, 2024 – April 21, 2025 Report Date May 5, 2025 Submitted by Jun Wang, Ph.D., Principal Investigator Report Contributors Dr. Jun Wang, Dr. Charles Sosa
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Wang, Jun [Radiation Monitoring Devices, Inc., Wat↗
Snowmass '21 Community Engagement Frontier 6: Public Policy and Government Engagement: Non-Congressional Government Engagement
This document has been prepared as a Snowmass contributed paper by the Public Policy & Government Engagement topical group (CEF06) within the Community Engagement Frontier. The charge of CEF06 is to review all aspects of how the High Energy Physics (HEP) community engages with government at all levels and how public policy impacts members of the community and the community at large, and to assess and raise awareness within the community of direct community-driven engagement of the US federal government (i.e. advocacy). The focus of this paper is HEP community engagement of government entities other than the U.S. federal legislature (i.e. Congress).
Diurba, Richie↗
Snowmass '21 Community Engagement Frontier 6: Public Policy and Government Engagement: Congressional Advocacy for HEP Funding (The "DC Trip'')
This document has been prepared as a Snowmass contributed paper by the Public Policy & Government Engagement topical group (CEF06) within the Community Engagement Frontier. The charge of CEF06 is to review all aspects of how the High Energy Physics (HEP) community engages with government at all levels and how public policy impacts members of the community and the community at large, and to assess and raise awareness within the community of direct community-driven engagement of the U.S. federal government (\textit{i.e.} advocacy). The focus of this paper is the advocacy undertaken by the HEP community that pertains directly to the funding of the field by the U.S. federal government.
Carneiro, Mateus↗
Materials Data on TiCo3O8 by Materials Project
TiCo3O8 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share corners with two equivalent CoO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one CoO6 octahedra, an edgeedge with one TiO6 pentagonal pyramid, and an edgeedge with one CoO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share corners with two equivalent CoO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one CoO6 octahedra, an edgeedge with one TiO6 pentagonal pyramid, and an edgeedge with one CoO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Ti–O bond distances ranging from 1.86–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, an edgeedge with one TiO6 octahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one TiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share corners with two equivalent CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, an edgeedge with one CoO6 octahedra, and edges with two TiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Ti–O bond distances ranging from 1.89–2.01 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, edges with two CoO6 octahedra, and an edgeedge with one TiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ti–O bond distances ranging from 1.92–2.01 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share corners with two equivalent CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, edges with three CoO6 octahedra, and an edgeedge with one TiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent CoO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two CoO6 octahedra, and an edgeedge with one CoO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Ti–O bond distances ranging from 1.93–2.00 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share corners with two equivalent CoO6 octahedra, edges with three CoO6 octahedra, and an edgeedge with one TiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of Ti–O bond distances ranging from 1.87–2.02 Å. There are twenty-four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent TiO6 pentagonal pyramids, an edgeedge with one TiO6 octahedra, edges with two CoO6 octahedra, and an edgeedge with one CoO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Co–O bond distances ranging from 1.82–2.03 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, edges with three CoO6 octahedra, and an edgeedge with one TiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Co–O bond distances ranging from 1.83–1.99 Å. In the third Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.19 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Co–O bond distances ranging from 1.82–1.93 Å. In the fifth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Co–O bond distances ranging from 1.79–1.96 Å. In the sixth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Co–O bond distances ranging from 1.81–1.98 Å. In the seventh Co4+ site, Co4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Co–O bond distances ranging from 1.84–1.99 Å. In the eighth Co4+ site, Co4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Co–O bond distances ranging from 1.81–2.02 Å. In the ninth Co4+ site, Co4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Co–O bond distances ranging from 1.83–1.98 Å. In the tenth Co4+ site, Co4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. In the eleventh Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent TiO6 pentagonal pyramids, and edges with two TiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Co–O bond distances ranging from 1.73–1.97 Å. In the twelfth Co4+ site, Co4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Co–O bond distances ranging from 1.84–1.97 Å. In the thirteenth Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four TiO6 pentagonal pyramids, edges with two TiO6 pentagonal pyramids, and edges with two CoO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.81–1.98 Å. In the fourteenth Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with two equivalent TiO6 octahedra, corners with two equivalent TiO6 pentagonal pyramids, edges with three CoO6 octahedra, and an edgeedge with one TiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Co–O bond distances ranging from 1.86–2.11 Å. In the fifteenth Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, edges with three CoO6 octahedra, and an edgeedge with one TiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Co–O bond distances ranging from 1.83–1.99 Å. In the sixteenth Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent TiO6 pentagonal pyramids, edges with two CoO6 octahedra, and an edgeedge with one TiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Co–O bond distances ranging from 1.82–2.02 Å. In the seventeenth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two CoO6 octahedra, and an edgeedge with one CoO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Co–O bond distances ranging from 1.80–1.98 Å. In the eighteenth Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.12 Å. In the nineteenth Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, edges with three CoO6 octahedra, and an edgeedge with one TiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Co–O bond distances ranging from 1.84–2.01 Å. In the twentieth Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with two equivalent TiO6 octahedra, corners with two equivalent TiO6 pentagonal pyramids, an edgeedge with one TiO6 octahedra, edges with two CoO6 octahedra, and an edgeedge with one TiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 29°. There are a spread of Co–O bond distances ranging from 1.90–2.06 Å. In the twenty-first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, edges with three CoO6 octahedra, and an edgeedge with one TiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Co–O bond distances ranging from 1.82–1.98 Å. In the twenty-second Co4+ site, Co4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Co–O bond distances ranging from 1.81–2.02 Å. In the twenty-third Co4+ site, Co4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Co–O bond distances ranging from 1.83–1.96 Å. In the twenty-fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two CoO6 octahedra, and an edgeedge with one CoO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Co–O bond distances ranging from 1.79–1.96 Å. There are sixty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Co4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Co4+ atom. In the ninth O2- site, O2- is bonded
36 MATERIALS SCIENCE↗
On the shear-current effect: toward understanding why theories and simulations have mutually and separately conflicted
ABSTRACT The shear-current effect (SCE) of mean-field dynamo theory refers to the combination of a shear flow and a turbulent coefficient β21 with a favourable negative sign for exponential mean-field growth, rather than positive for diffusion. There have been long-standing disagreements among theoretical calculations and comparisons of theory with numerical experiments as to the sign of kinetic ($\beta ^u_{21}$) and magnetic ($\beta ^b_{21}$) contributions. To resolve these discrepancies, we combine an analytical approach with simulations, and show that unlike $\beta ^b_{21}$, the kinetic SCE $\beta ^u_{21}$ has a strong dependence on the kinetic energy spectral index and can transit from positive to negative values at $\mathcal {O}(10)$ Reynolds numbers if the spectrum is not too steep. Conversely, $\beta ^b_{21}$ is always negative regardless of the spectral index and Reynolds numbers. For very steep energy spectra, the positive $\beta ^u_{21}$ can dominate even at energy equipartition urms ≃ brms, resulting in a positive total β21 even though $\beta ^b_{21}\lt 0$. Our findings bridge the gap between the seemingly contradictory results from the second-order-correlation approximation versus the spectral-τ closure, for which opposite signs for $\beta ^u_{21}$ have been reported, with the same sign for $\beta ^b_{21}\lt 0$. The results also offer an explanation for the simulations that find $\beta ^u_{21}\gt 0$ and an inconclusive overall sign of β21 for $\mathcal {O}(10)$ Reynolds numbers. The transient behaviour of $\beta ^u_{21}$ is demonstrated using the kinematic test-field method. We compute dynamo growth rates for cases with or without rotation, and discuss opportunities for further work.
79 ASTRONOMY AND ASTROPHYSICS↗
Porosity, swelling, and composition evolution in high-burnup monolithic U-Mo fuel
The microstructural progression of very high-burnup (>8 × 10 21 fissions/cm 3 ) monolithic uranium-molybdenum (U-10wt.%Mo) was analyzed, providing crucial insights into the behavior of post-recrystallized nuclear fuel, where scant data exists. Three focused ion beam cuboids sourced from a fuel plate with varying local burnups of 8.86 × 10 21 , 9.05 × 10 21 , and 9.36 × 10 21 fissions/cm 3 were characterized. The porosity and composition of the samples were evaluated to characterize the evolution of the microstructure as a function of fission density and different locations on the fuel plate, while simultaneously isolating plate-specific parameters such as Zr diffusion barrier thickness, hot-isostatic-pressing conditions, enrichment, and reactor conditions. The porosity was segmented, and the three-dimensional distribution of the porosity was extrapolated from the two-dimensional segmentation. The composition was assessed and quantified using energy-dispersive X-ray spectroscopy areal mapping. The porosity fraction increased as a function of the burnup from 27.77±0.51, 35.12±1.54, and 37.71±0.44 % for 8.86 × 10 21 , 9.05 × 10 21 , and 9.36 × 10 21 fissions/cm 3 , respectively. When compared to literature, the porosity volume fraction plateaus at burnups greater than 6 × 10 21 fissions/cm 3 , while the pore size grows linearly as a function of fission density. The number of large pores increased in number density as a function of burnup, while the smallest pores (<0.3 µm) increased up to 9.05 × 10 21 fissions/cm 3 , followed by a decrease at 9.36 × 10 21 fissions/cm 3 . The delamination and cracking in the fuel plate propagated through an interconnected porosity sublayer identified ∼5 µm from the diffusion barrier. The local swelling of the specimens was within or near the prediction bounds of the Robinson-Williams model for local swelling. The fission products, strontium, barium, cerium, and cesium, precipitated into the pores, while neodymium accumulated adjacent to the pores. Furthermore, these findings have direct implications for the development of fuel performance codes and the accurate documentation of the microstructure evolution in high burnup U-Mo, thus enhancing the safety and efficiency of nuclear fuel usage.
11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Materials Data on KNb4AsO13 by Materials Project
KNb4AsO13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.13 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.37 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.02 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.37 Å. There are sixteen inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–41°. There are a spread of Nb–O bond distances ranging from 1.87–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of Nb–O bond distances ranging from 1.87–2.17 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with two AsO4 tetrahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Nb–O bond distances ranging from 1.83–2.29 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with two AsO4 tetrahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Nb–O bond distances ranging from 1.84–2.29 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with two AsO4 tetrahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Nb–O bond distances ranging from 1.84–2.29 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with two AsO4 tetrahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Nb–O bond distances ranging from 1.84–2.29 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–41°. There are a spread of Nb–O bond distances ranging from 1.87–2.17 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–41°. There are a spread of Nb–O bond distances ranging from 1.87–2.17 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–40°. There are a spread of Nb–O bond distances ranging from 1.86–2.17 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–41°. There are a spread of Nb–O bond distances ranging from 1.87–2.16 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with two AsO4 tetrahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Nb–O bond distances ranging from 1.84–2.29 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with two AsO4 tetrahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Nb–O bond distances ranging from 1.84–2.29 Å. In the thirteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with two AsO4 tetrahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Nb–O bond distances ranging from 1.83–2.30 Å. In the fourteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with two AsO4 tetrahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Nb–O bond distances ranging from 1.84–2.29 Å. In the fifteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of Nb–O bond distances ranging from 1.86–2.17 Å. In the sixteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of Nb–O bond distances ranging from 1.87–2.17 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is two shorter (1.70 Å) and two longer (1.74 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is two shorter (1.70 Å) and two longer (1.74 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is two shorter (1.70 Å) and two longer (1.74 Å) As–O bond length. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is two shorter (1.70 Å) and two longer (1.74 Å) As–O bond length. There are fifty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Nb5+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Nb5+, and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one As5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one As5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one As5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one As5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one As5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one As5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one As5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one As5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one As5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one As5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the forty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Nb5+ atoms. In the forty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the forty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the forty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two
36 MATERIALS SCIENCE↗
Redshift evolution of the H I detection rate in radio-loud active galactic nuclei
We present a search for associated H I 21 cm absorption in a sample of 29 radio-loud active galactic nuclei (AGNs) at 0.7 < z < 1, carried out with the upgraded Giant Metrewave Radio Telescope. We detect H I 21 cm absorption against none of our target AGNs, obtaining 3σ upper limits to the optical depth of ≲1% per 50 km s –1 channel. The radio luminosity of our sources is lower than that of most AGNs searched for H I 21 cm absorption at similar redshifts in the literature, and, for all targets except two, the UV luminosity is below the threshold 10 23 W Hz –1 , above which the H I in the AGN environment has been suggested to be completely ionised. We stacked the H I 21 cm spectra to obtain a more stringent limit of ≈0.17% per 50 km s –1 channel on the average H I 21 cm optical depth of the sample. Furthermore, the sample is dominated by extended radio sources, 24 of which are extended on scales of tens of kiloparsecs. Including similar extended sources at 0.7 < z < 1.0 from the literature, and comparing with a low-z sample of extended radio sources, we find statistically significant (≈3σ) evidence that the strength of H I 21 cm absorption towards extended radio sources is weaker at 0.7 < z < 1.0 than at z < 0.25, with a lower detection rate of H I 21 cm absorption at 0.7 < z < 1.0. Redshift evolution in the physical conditions of H I is the likely cause of the weaker associated H I 21 cm absorption at high redshifts, due to either a low H I column density or a high spin temperature in high-z AGN environments.
79 ASTRONOMY AND ASTROPHYSICS↗
Materials Data on Na7Ca3Ta7Ti3O30 by Materials Project
Na7Ca3Ti3Ta7O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.00 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.99 Å. In the fourth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.99 Å. In the fifth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.01 Å. In the sixth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–3.00 Å. In the seventh Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.00 Å. In the eighth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.99 Å. In the ninth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.03 Å. In the tenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.86 Å. In the eleventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.81 Å. In the twelfth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.86 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.86 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.86 Å. There are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.77 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.80 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.78 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.77 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.77 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five TaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 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 and corners with five TaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. There are fourteen inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ta–O bond distances ranging from 1.97–2.04 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Ta–O bond distances ranging from 1.97–2.04 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the seventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Ta–O bond distances ranging from 1.95–2.04 Å. In the eighth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. In the ninth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Ta–O bond distances ranging from 1.97–2.03 Å. In the tenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. In the eleventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. In the twelfth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the thirteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the fourteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Ca2+, one Ti4+, and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Ca2+, one Ti4+, and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Ta5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Ta5+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Ta5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Ta5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, and two Ta5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-c
36 MATERIALS SCIENCE↗
Materials Data on Sr2La6Mn7CuO24 by Materials Project
Sr2La6Mn7CuO24 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.15 Å. There are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.83 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.80 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.81 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.86 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.86 Å. In the sixth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.80 Å. There are seven inequivalent Mn+3.43+ sites. In the first Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the second Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Mn–O bond distances ranging from 1.98–2.01 Å. In the third Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the fourth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the fifth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Mn–O bond distances ranging from 1.97–2.02 Å. In the sixth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. In the seventh Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Mn–O bond distances ranging from 1.98–2.02 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are two shorter (2.04 Å) and four longer (2.06 Å) Cu–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.43+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.43+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.43+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, and two Mn+3.43+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.43+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.43+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn+3.43+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.43+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.43+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.43+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.43+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, and two Mn+3.43+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn+3.43+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.43+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.43+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.43+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.43+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Cu2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.43+ atoms.
36 MATERIALS SCIENCE↗
Materials Data on SrLa11Mg3Ga9O34 by Materials Project
SrMg3La11Ga9O34 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.95 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three equivalent GaO6 octahedra and corners with two equivalent GaO5 square pyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mg–O bond distances ranging from 1.93–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with two equivalent MgO5 square pyramids and corners with three equivalent GaO5 square pyramids. There are a spread of Mg–O bond distances ranging from 1.91–2.08 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three equivalent GaO6 octahedra and corners with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Mg–O bond distances ranging from 1.93–2.05 Å. There are eleven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.48 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.54 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.59 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.60 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.61 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.59 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.59 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.59 Å. In the ninth La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.60 Å. In the tenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.56 Å. In the eleventh La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.56 Å. There are nine inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to five O2- atoms to form GaO5 square pyramids that share corners with five MgO5 square pyramids. There are a spread of Ga–O bond distances ranging from 1.82–2.01 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ga–O bond distances ranging from 2.01–2.03 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO6 octahedra and corners with three equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Ga–O bond distances ranging from 1.90–2.05 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 1.99–2.05 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ga–O bond distances ranging from 1.99–2.07 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO6 octahedra and corners with three equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ga–O bond distances ranging from 1.94–2.06 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+, two La3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Mg2+, and one La3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one La3+, and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Mg2+, and one La3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one La3+, and one Ga3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one La3+, and one Ga3+ atom.
36 MATERIALS SCIENCE↗
Effect of disorder on thermodynamic instability of binary Rare-earth – Nickel – Palladium compounds
In this work, we have investigated the thermodynamic stability of disordered rare-earth phases SmX 2 and Sm 10 X 21 (X=Ni, Pd) using machine-learning based analytical descriptor and first-principles density functional theory methods. The absence of Laves phase compounds in R-Pd binary systems is a longstanding problem of rare earth science: even though Ni and Pd belong to the same group of the periodic table and have similar electronic structure, the Pd compound crystallizes in a monoclinic (C2/m) phase with 10:21 stoichiometry, i.e., Sm 10 Pd 21 , while the Ni compound adopts a cubic Laves phase (MgCu 2 ) structure. To understand this contrasting phase stability, we performed thermodynamic convex hull analysis of Sm x Ni 1-x and Sm x Pd 1-x binary systems, which is experimentally validated using powder X-ray diffraction (PXRD) analyzes of polycrystalline Sm(Ni x Pd 1-x ) 2 samples with x=0, 0.5, and 1. A detailed electronic-structure (band-structure, charge density, and Fermi-surface) analysis of the differences between SmNi 2 /SmPd 2 and Sm 10 Ni 21 /Sm 10 Pd 21 compounds provides the quantum mechanical origin of the unfavorable mixing of Pd with Ni in cubic Laves phase. We show that the stability of Sm-Pd in 10:21 stoichiometry arises from improved intra-/inter-layer 5d-4d bonding compared to the 1:2 stoichiometry. Our work emphasizes the importance of ab-initio methods and computationally inexpensive analytical descriptors for the detailed analysis of thermodynamic and electronic properties of hard-to-prepare rare-earth compounds.
36 MATERIALS SCIENCE↗
Materials Data on SrLa11Mg3Ga9O34 by Materials Project
SrMg3La11Ga9O34 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.00 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three equivalent GaO6 octahedra and corners with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of Mg–O bond distances ranging from 1.93–2.05 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with two equivalent MgO5 square pyramids and corners with three equivalent GaO5 square pyramids. There are a spread of Mg–O bond distances ranging from 1.91–2.06 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three equivalent GaO6 octahedra and corners with two equivalent GaO5 square pyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mg–O bond distances ranging from 1.93–2.10 Å. There are eleven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.41 Å) and two longer (2.46 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.50 Å. In the third La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.48 Å. In the fourth La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.52 Å. In the fifth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.42 Å. In the sixth La3+ site, La3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.84 Å. In the seventh La3+ site, La3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.84 Å. In the eighth La3+ site, La3+ is bonded in a 11-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.52 Å. In the ninth La3+ site, La3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.52 Å. In the tenth La3+ site, La3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.52 Å. In the eleventh La3+ site, La3+ is bonded in a 11-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.53 Å. There are nine inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO6 octahedra and corners with three equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ga–O bond distances ranging from 1.90–2.04 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 2.00–2.07 Å. In the third Ga3+ site, Ga3+ is bonded to five O2- atoms to form GaO5 square pyramids that share corners with five MgO5 square pyramids. There are a spread of Ga–O bond distances ranging from 1.83–2.00 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO6 octahedra and corners with three equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Ga–O bond distances ranging from 1.93–2.05 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 2.01–2.04 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 2.01–2.04 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 1.99–2.05 Å. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 2.01–2.04 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Mg2+, and one La3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one La3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one La3+, and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms.
36 MATERIALS SCIENCE↗
Materials Data on Sr8Ru7O24 by Materials Project
Sr8Ru7O24 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.86 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.53–3.11 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.09 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.09 Å. There are twelve inequivalent Ru+4.57+ sites. In the first Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Ru–O bond distances ranging from 1.82–2.07 Å. In the second Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Ru–O bond distances ranging from 1.84–2.04 Å. In the third Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Ru–O bond distances ranging from 1.95–2.04 Å. In the fourth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ru–O bond distances ranging from 1.90–2.10 Å. In the fifth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Ru–O bond distances ranging from 1.96–2.05 Å. In the sixth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Ru–O bond distances ranging from 1.84–2.11 Å. In the seventh Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are five shorter (2.01 Å) and one longer (2.02 Å) Ru–O bond lengths. In the eighth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Ru–O bond distances ranging from 2.00–2.04 Å. In the ninth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. All Ru–O bond lengths are 2.01 Å. In the tenth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Ru–O bond distances ranging from 2.00–2.02 Å. In the eleventh Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. All Ru–O bond lengths are 2.01 Å. In the twelfth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.90 Å) and two longer (2.01 Å) Ru–O bond length. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Ru+4.57+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ru+4.57+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Ru+4.57+ atom. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form distorted corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ru+4.57+ atom. In the sixth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form distorted corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the seventh O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form distorted corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.57+ atoms. In the ninth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Ru+4.57+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.57+ atoms. In the twelfth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.57+ atoms. In the fifteenth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixteenth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two Ru+4.57+ atoms. In the eighteenth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Ru+4.57+ atom.
36 MATERIALS SCIENCE↗
Materials Data on Na2Sc4Zn2(MoO4)9 by Materials Project
Na2Sc4Zn2(MoO4)9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.60 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.62 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.61 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.60 Å. There are eight inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.14 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.06–2.14 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.13 Å. In the fourth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.13 Å. In the fifth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.14 Å. In the sixth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.12 Å. In the seventh Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.06–2.15 Å. In the eighth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.12 Å. There are eighteen inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. In the ninth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the tenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the eleventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the twelfth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. In the thirteenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–39°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the fourteenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. In the fifteenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. In the sixteenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the seventeenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the eighteenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–39°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.14 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.15 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.14 Å. There are seventy-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one Mo6+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the thirty-second O2- site, O2-
36 MATERIALS SCIENCE↗