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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Mid-infrared luminescence properties of erbium and dysprosium doped lanthanum titanate glasses

Glasses of composition x RE 2 O 3 -(17− x ) La 2 O 3 -83 TiO 2 were prepared by levitation melting from x = 0.1 to 9 for RE=Er and at x =0.1 and 1 for RE=Dy. The glasses have high transition temperature, exhibit low OH, and 1 mm thick discs are transparent out to 6 μ m. Mid-infrared emission lineshapes and lifetimes are comparable to what is seen in tellurite glasses containing Er 3+ and Dy 3+ . For x fixed at 1, the Er 3+ : 4 I 11/2 → 4 I 13/2 transition at 2716 nm has a fluorescence lifetime of 254 μ s and the Dy 3+ : 6 H 13/2 → 6 H 15/2 transition at 2957 nm has a fluorescence lifetime of 9.09 μ s. The results indicate that doped lanthanum titanate glasses offer the thermal stability of a ’hard’ glass with the host properties typically associated with ’soft’ glasses. Problems with the measurement of spectral features in the mid-infrared that could erroneously be assigned as resulting from rare-earth ion emissions are presented and discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Systematic Extraction of Pion Parton Distributions Using Threshold Resummation and Applications to Pion TMDs

Following our recent Monte Carlo determination of the pion?s PDFs from Drell-Yan (DY) and leading neutron electroproduction data from the Jefferson Lab Angular Momentum (JAM) collaboration, we extend the analysis by including effects from threshold resummation. At higher orders in the strong coupling, ?S, soft gluon emissions cause large logarithmic corrections, which become important in the qq¯ channel of the DY partonic cross section near threshold. These corrections can be summed over all orders of ?S. However, different prescriptions exist for how the threshold resummation is implemented, for instance, using varying levels of approximation in the Minimal Prescription with cosine, expansion, and double Mellin methods. We present the Monte Carlo results of the first simultaneous fit of the valence, sea, and gluon distributions in the pion taking into account the ambiguities in the resummation calculations. The wide ranges of valence distributions at large x and the effective behavior of the valence distribution as x approaches 1 is discussed. While the PDFs are extracted through collinear factorization, we additionally present a dedicated study to the low and large lepton pair transverse momentum distributions (TMDs) in the same DY experimental data. By adjusting the nonperturbative TMD components, we analyze the degree of compatibility between data and theory across all regions of transverse momentum dependence. We attempt to match the description of the low transverse momentum region using Collins-Soper-Sterman (CSS) formalism and the large transverse momentum region, which is best described using collinear factorization.

Sato, Nobuo↗
DOE OSTI2023

2023 Critical Materials Strategy

The global effort to curb carbon emissions is accelerating demand for clean energy technologies and the materials they rely on. Demand for these materials will only continue to grow, especially as some nations aim to achieve net zero emissions by 2050. While some major materials like steel, copper, and aluminum are already powering the fossil fuel economy, others are more minor materials with potential supply risks. These risks could jeopardize the ability to reduce greenhouse gas emissions within the desirable timeframe to avoid significant climate change. In some cases, it may be necessary to take action to improve the resilience of material supply chains and mitigate supply risks. Understanding the importance of individual materials to clean energy and the supply risks associated with them is necessary to identify which materials may serve as potential roadblocks to a clean energy future. The U.S. Department of Energy (DOE) issued a series of 13 supply chain deep dive assessment reports on various energy technologies in 2022 in response to President Biden’s Executive Order on America’s Supply Chains (E.O. 14017). These reports emphasized that supply chain bottlenecks can occur at any stage of the value chain from mining and refining to component and even sub-system manufacturing. The bottlenecks are a combination of factors such as material availability, equipment availability, work force availability and quality, logistics, regulatory framework, and market conditions. These bottlenecks were worsened during the global Covid-19 pandemic. Its lingering impacts have hindered capacity expansion for material supply chains and prevented product lead-time recovery. One approach to reduce supply chain risks for the United States is to have a strong domestic manufacturing sector with a diverse set of producers. Boosting responsible domestic production would require leveraging the latest science not only in material extraction but also in developing substitutes, recycling, reuse, and remanufacturing. This report is an updated analysis of previous Critical Materials Strategy (CMS) reports published by the DOE in 2010, 2011, and 2019 based on national and global priorities, technology advancement, and technology adoption trends. Like the CMS reports, this analysis presents the results of a formal material criticality assessment to identify which materials are critical to the continued deployment of clean energy technologies globally. The analysis in this report leveraged the DOE supply chain deep dive assessments to develop the initial list of materials to evaluate. This DOE Critical Materials Assessment (CMA) is conducted independently of criticality assessments performed by other U.S. government agencies, such as that conducted by the U.S. Geological Survey (USGS). This analysis complements the USGS critical minerals determination in three aspects. First, the DOE assessment is performed from a global perspective, while the USGS analysis focusses on the importance of minerals to the U.S. economy. Second, this report focuses on the importance of materials to clean energy technologies, rather than to the economy in general. Lastly, this study is forward looking to 2035 based on clean energy deployment scenarios, whereas the USGS assessment is retrospective. Materials evaluated in this report that do not appear in the USGS Critical Minerals List include copper, uranium, electrical steel, and SiC. A draft version of this report received ~80 public comments related to supporting data and methodological improvement. Those comments have been incorporated as much as possible where appropriate. Highlights of findings from this 2023 CMA include: Rare earth materials (neodymium, praseodymium, dysprosium, and terbium) used in magnets in electric vehicle (EV) motors and wind turbine generators continue to be critical. While dysprosium (Dy) and terbium (Tb) are both heavy rare earth elements that serve the same function in magnets, the criticality of Tb is slightly lower than that for Dy in the short term due to the widespread use of Dy in high-grade magnets and Tb’s present role as a substitute. Similarly, praseodymium (Pr) is critical in the medium term but only near critical in the short term because it is more substitutable in magnets than neodymium (Nd); Materials used in batteries for EVs and stationary storage are now considered to be critical. While cobalt (Co) was found to be critical in this and previous reports, lithium (Li) becomes critical in the medium term due to its broader use in various battery chemistries and the rampant growth of the EV industry. Natural graphite is a new addition in this assessment and is also found to be critical; Platinum group metals used in hydrogen electrolyzers, such as platinum (Pr) and iridium (Ir), are critical due to an increased focus on hydrogen technologies to achieve net zero carbon emissions, while those used in catalytic converters, such as rhodium (Rh) and palladium (Pd), were screened out due to the decreased importance of catalytic converters in the medium term; Gallium (Ga) continues to be critical due to its use in light-emitting diodes (LEDs). In addition, the use of Ga has increased in magnet manufacturing and in semiconductor in forms such as gallium arsenide (GaAs) or gallium nitride (GaN); Major materials like Aluminum (Al), copper (Cu), nickel (Ni), and silicon (Si) move from noncritical in the short term to near critical in the medium term due to their importance in electrification; Electrical steel is near critical due to its use in transformers for the grid and electric motors in EVs.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS1979

The magnetocaloric effect in dysprosium

The magnetocaloric effect in polycrystalline Dy was measured in the 84-280-K range in measuring fields from 1 to 7 T. These adiabatic temperature changes reflect structural changes in Dy with applied field and temperature, and include the first magnetocaloric data for a helical antiferromagnet. Above the Neel point (179 K) a field increase always caused heating; below the Neel point fields less than about 2 T cause cooling for some values of initial temperature. The largest temperature increase with a 7 T field occurs at the Neel point and at fields below 2 T near the Curie point. For refrigeration purposes the optimal working region for a Dy cooling element is field dependent.

Benford, S. M.↗
NASA NTRS2011

Real-Time Thermographic-Phosphor-Based Temperature Measurements of Thermal Barrier Coating Surfaces Subjected to a High-Velocity Combustor Burner Environment

Surface temperature measurements were conducted on metallic specimens coated with an yttria-stabilized zirconia (YSZ) thermal barrier coating (TBC) with a YAG:Dy phosphor layer that were subjected to an aggressive high-velocity combustor burner environment. Luminescence-based surface temperature measurements of the same TBC system have previously been demonstrated for specimens subjected to static furnace or laser heating. Surface temperatures were determined from the decay time of the luminescence signal of the YAG:Dy phosphor layer that was excited by a pulsed laser source. However, the furnace and laser heating provides a much more benign environment than that which exists in a turbine engine, where there are additional challenges of a highly radiant background and high velocity gases. As the next step in validating the suitability of luminescence-based temperature measurements for turbine engine environments, new testing was performed where heating was provided by a high-velocity combustor burner rig at Williams International. Real-time surface temperature measurements during burner rig heating were obtained from the decay of the luminescence from the YAG:Dy surface layer. The robustness of several temperature probe designs in the sonic velocity, high radiance flame environment was evaluated. In addition, analysis was performed to show whether the luminescence decay could be satisfactorily extracted from the high radiance background.

Eldridge, Jeffrey I.↗
DOE OSTI2020

Materials Data on Dy2SO2 by Materials Project

Dy2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Dy3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Dy–S bond lengths are 2.89 Å. There are three shorter (2.28 Å) and one longer (2.30 Å) Dy–O bond lengths. S2- is bonded to six equivalent Dy3+ atoms to form distorted SDy6 octahedra that share corners with twelve equivalent ODy4 tetrahedra, edges with six equivalent SDy6 octahedra, and edges with six equivalent ODy4 tetrahedra. O2- is bonded to four equivalent Dy3+ atoms to form ODy4 tetrahedra that share corners with six equivalent SDy6 octahedra, corners with six equivalent ODy4 tetrahedra, edges with three equivalent SDy6 octahedra, and edges with three equivalent ODy4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Fe2Si2C by Materials Project

Dy2Fe2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Dy–Si bond distances ranging from 2.99–3.04 Å. Both Dy–C bond lengths are 2.57 Å. Fe3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.28 Å) and one longer (2.31 Å) Fe–Si bond lengths. The Fe–C bond length is 1.79 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Dy3+, three equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.75 Å. C4- is bonded to four equivalent Dy3+ and two equivalent Fe3+ atoms to form distorted edge-sharing CDy4Fe2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyBO3 by Materials Project

DyBO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.64 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.62 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2S3 by Materials Project

Dy2S3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.82–3.34 Å. In the second Dy3+ site, Dy3+ is bonded to seven S2- atoms to form a mixture of distorted corner and edge-sharing DyS7 pentagonal bipyramids. There are a spread of Dy–S bond distances ranging from 2.75–2.82 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to five Dy3+ atoms. In the second S2- site, S2- is bonded to five Dy3+ atoms to form a mixture of distorted corner and edge-sharing SDy5 square pyramids. In the third S2- site, S2- is bonded to five Dy3+ atoms to form a mixture of distorted corner and edge-sharing SDy5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(CuSi)4 by Materials Project

Dy3(CuSi)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are two shorter (2.95 Å) and four longer (2.98 Å) Dy–Si bond lengths. In the second Dy3+ site, Dy3+ is bonded to six Si4- atoms to form edge-sharing DySi6 octahedra. There are four shorter (2.92 Å) and two longer (2.96 Å) Dy–Si bond lengths. Cu+1.75+ is bonded in a 4-coordinate geometry to one Cu+1.75+ and four Si4- atoms. The Cu–Cu bond length is 2.50 Å. There are a spread of Cu–Si bond distances ranging from 2.45–2.57 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Dy3+, two equivalent Cu+1.75+, and one Si4- atom. The Si–Si bond length is 2.42 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three Dy3+ and six equivalent Cu+1.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2TeO2 by Materials Project

Dy2TeO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All Dy–Te bond lengths are 3.45 Å. All Dy–O bond lengths are 2.25 Å. Te2- is bonded in a distorted body-centered cubic geometry to eight equivalent Dy3+ atoms. O2- is bonded to four equivalent Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyPPt by Materials Project

DyPtP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent Pt2- and six equivalent P1- atoms to form a mixture of edge and face-sharing DyP6Pt6 cuboctahedra. All Dy–Pt bond lengths are 3.08 Å. All Dy–P bond lengths are 3.08 Å. Pt2- is bonded in a 9-coordinate geometry to six equivalent Dy3+ and three equivalent P1- atoms. All Pt–P bond lengths are 2.39 Å. P1- is bonded in a 9-coordinate geometry to six equivalent Dy3+ and three equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DySbPt by Materials Project

DyPtSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Dy3+ is bonded to four equivalent Pt2- and six equivalent Sb1- atoms to form a mixture of distorted corner and face-sharing DySb6Pt4 tetrahedra. All Dy–Pt bond lengths are 2.86 Å. All Dy–Sb bond lengths are 3.31 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Dy3+ and four equivalent Sb1- atoms. All Pt–Sb bond lengths are 2.86 Å. Sb1- is bonded in a 10-coordinate geometry to six equivalent Dy3+ and four equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3DySi2O7 by Materials Project

K3DySi2O7 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.78 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.05 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.94 Å) and three longer (3.02 Å) K–O bond lengths. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six equivalent O2- atoms to form distorted DyO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra. All Dy–O bond lengths are 2.30 Å. In the second Dy3+ site, Dy3+ is bonded to six equivalent O2- atoms to form DyO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Dy–O bond lengths are 2.26 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent DyO6 octahedra, a cornercorner with one DyO6 pentagonal pyramid, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There is three shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Dy3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Dy3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2B4O9 by Materials Project

Dy2B4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.64 Å. In the second Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.67 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.56 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.49 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Dy3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Dy3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Dy3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Dy3+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrDy2CuO5 by Materials Project

SrDy2CuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.19 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with five equivalent CuO5 square pyramids, edges with five DyO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one DyO7 pentagonal bipyramid. There are a spread of Dy–O bond distances ranging from 2.27–2.37 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with four equivalent DyO7 pentagonal bipyramids, edges with three equivalent DyO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one DyO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Dy–O bond distances ranging from 2.32–2.35 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five equivalent DyO7 pentagonal bipyramids, edges with three DyO7 pentagonal bipyramids, and a faceface with one DyO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.98–2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sr2+, two Dy3+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OSr3Dy2Cu octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, three Dy3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, three Dy3+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(DyTe2)2 by Materials Project

Ba(DyTe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.56–3.75 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Dy–Te bond distances ranging from 3.06–3.14 Å. In the second Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Dy–Te bond distances ranging from 3.06–3.13 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and three Dy3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Dy3 trigonal bipyramids. In the second Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Dy3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Dy3 square pyramids. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Dy3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4(B2O5)3 by Materials Project

Dy4(B2O5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.24–2.68 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.64 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.55 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Dy3+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Dy3+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Dy3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one B3+ atom.

36 MATERIALS SCIENCE↗