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At least 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Er2RuAu by Materials Project

Er2RuAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Au atoms. All Er–Ru bond lengths are 3.01 Å. All Er–Au bond lengths are 3.01 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAlZn by Materials Project

ErZnAl is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to six equivalent Zn and six equivalent Al atoms to form a mixture of edge and face-sharing ErAl6Zn6 cuboctahedra. All Er–Zn bond lengths are 3.12 Å. All Er–Al bond lengths are 3.12 Å. Zn is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Al atoms. All Zn–Al bond lengths are 2.60 Å. Al is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Er5(PS4)6 by Materials Project

Cs3Er5(PS4)6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.65–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.64–4.12 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.61–4.08 Å. There are five inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.79–3.07 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.76–3.22 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.77–3.23 Å. In the fourth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.80–3.00 Å. In the fifth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.81–2.99 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.08 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.07 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.07 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Er3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Er3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Er3+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Er3+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to two Er3+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to two Er3+ and one P5+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to two Er3+ and one P5+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to two Er3+ and one P5+ atom. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Er3+, and one P5+ atom. In the sixteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Er3+, and one P5+ atom. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Er3+, and one P5+ atom. In the eighteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Er3+, and one P5+ atom. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the twenty-first S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Br2O by Materials Project

Er2OBr2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Er2OBr2 cluster. Er is bonded in a linear geometry to one O and one Br atom. The Er–O bond length is 2.04 Å. The Er–Br bond length is 2.60 Å. O is bonded in a linear geometry to two equivalent Er atoms. Br is bonded in a single-bond geometry to one Er atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2CdGe2 by Materials Project

Er2CdGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to four equivalent Cd and six equivalent Ge atoms. All Er–Cd bond lengths are 3.39 Å. There are two shorter (2.93 Å) and four longer (3.05 Å) Er–Ge bond lengths. Cd is bonded to eight equivalent Er and four equivalent Ge atoms to form a mixture of distorted face and corner-sharing CdEr8Ge4 cuboctahedra. All Cd–Ge bond lengths are 2.88 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Er, two equivalent Cd, and one Ge atom. The Ge–Ge bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Mk-IV Salt Crystallization Hot Finger Apparatus for Partitioning Used Electrorefiner Salt

Electrorefining is a controlled redox process used to regulate the behavior of ionic species. Through this process, metals can be deposited onto a cathode from an electrolyte solution in a controlled manner. The Mk-IV electrorefiner (Mk-IV ER) at Idaho National Laboratory is an engineering-scale, molten salt-based electrorefining cell that has been used for decades to recover metallic uranium from spent fuel. As a result, highly stable fission product chlorides have accumulated in the electrolyte. This accumulation results in changes to the salt’s properties, such as melting temperature, thermal conductivity, and density, as well as elevated product impurity and fissile materials criticality margin. These factors prompt the need for a salt regeneration process, such as melt-crystallization and species drawdown. This work focuses on providing a conceptual design to regenerate ER salt from used Mk-IV-ER salt in-situ, while minimizing salt waste volumes by concentrating the fission products in a final processed salt heal. We propose using a hot-finger crystallization apparatus design to fractionally crystallize salt in the Mk-IV-ER head space (or baffle space), allowing the collection of solid and liquid fractions. By using a cup-drain design, the used salt will be allowed to slowly solidify on the walls of a stainless-steel cup. The apparatus drain plug will then open to allow the liquid salt phase to drain to a lower cup, effectively separating the liquid phase from the solid phase. Under the hypothesis that the liquid phase salt concentrates the fission products, which is under examination in the accompanying work package, this separation allows the recovered solid salt to be reused while minimizing the high-level salt waste volume of used ER salt.

36 - MATERIALS SCIENCE↗
DOE OSTI2023

Probing transport energies and defect states in organic semiconductors using energy resolved electrochemical impedance spectroscopy

Abstract Determining the relative energies of transport states in organic semiconductors is critical to understanding the properties of electronic devices and in designing device stacks. Futhermore, defect states are also highly important and can greatly impact material properties and device performance. Recently, energy‐resolved electrochemical impedance spectroscopy (ER‐EIS) is developed to probe both the ionization energy (IE) and electron affinity (EA) as well as sub‐bandgap defect states in organic semiconductors. Herein, ER‐EIS is compared to cyclic voltammetry (CV) and photoemission spectroscopies for extracting IE and EA values, and to photothermal deflection spectroscopy (PDS) for probing defect states in both polymer and molecular organic semiconductors. The results show that ER‐EIS determined IE and EA are in better agreement with photoemission spectroscopy measurements as compared to CV for both polymer and molecular materials. Furthermore, the defect states detected by ER‐EIS agree with sub‐bandgap features detected by PDS. Surprisingly, ER‐EIS measurements of regiorandom and regioregular poly(3‐hexylthiophene) (P3HT) show clear defect bands that occur at significantly different energies. In regioregular P3HT the defect band is near the edge of the occupied states while it is near the edge of the unoccupied states in regiorandom P3HT.

14 SOLAR ENERGY↗
DOE OSTI2022

Nuclear Structure and Decay Data for A=149 Isobars

Here, experimental nuclear structure and decay data are evaluated for all the 17 known nuclides of mass 149 (Xe, Cs, Ba, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb). Detailed compiled and evaluated spectroscopic information is presented for each reaction and decay dataset, and recommended values are provided for level properties, α, β and γ radiations, and other spectroscopic parameters, based on an evaluation of all the available experimental data for A=149 isobaric nuclides. Although large amounts of nuclear spectroscopic data are available for nuclides of A=149, yet large gaps in knowledge exist, as described below. For the lowest atomic number nuclide 149 Xe, only the isotopic identification has been made, with no data for its ground-state half-life. For 149 Cs, 149 Tm and 149 Yb information is available for only the respective ground states. For 149 Ba, 149 La and 149 Er, limited data exist for excited states. Many of the decay schemes of radioactive nuclei of A=149 are considered as incomplete, either due to large energy differences between the highest observed excited states in daughter nuclides and the respective Q-values, or due to the lack of confirmed γ-ray data, as listed below: 149 Cs → 149 Ba, 149 Ba → 149 La, 149 La → 149 Ce, 149 Ce → 149 Pr, 149 Pr → 149 Nd, 149 Tb(4.17 min) → 149 Gd, 149 Ho(21.0 s and 56 s) → 149 Dy, 149 Er(4 s and 9.6 s) → 149 Ho, and 149 Tm → 149 Er. No data exist for the decay of 149 Yb to 149 Tm. Data for half-lives of the excited states in this mass chain are generally lacking as given below by the number of excited levels of known half-life / approximate number of known levels in a nuclide: 2/17 for 149 Ba, 0/18 for 149 La, 3/53 for 149 Ce, 3/44 for 149 Pr, 17/110 for 149 Nd, 9/90 for 149 Pm, 10/210 for 149 Sm, 2/125 for 149 Eu, 6/270 for 149 Gd, 5/200 for 149 Tb, 3/80 for 149 Dy, 3/90 for 149 Ho, and 3/14 for 149 Er. This work supersedes earlier evaluations of A=149 nuclides published by 2004Si16, 1994Si18, 1985Sz01 and 1976Ho17.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Extended range X-ray pair distribution functions

Here we describe a dual detector system for high-energy X-ray, simultaneous, small and wide-angle X-ray scattering (SAXS and WAXS), designed to extract extended-range pair distribution functions (ER-PDF) for disordered materials. The hardware and software provides continuous reciprocal space coverage over atomic to nanometer length-scales. Details of the varying resolution, splicing of data and normalization on an absolute scale are outlined. In addition, the combination of SAXS and WAXS theory is considered with a view to enabling a direct Fourier transformation of the structure factor spanning multiple length-scales into real space. Important distinctions between the ER-PDF and the pair distance distribution function (PDDF) representations are demonstrated. It is shown that when the SAXS intensity in the structure factor, S(Q), is similar to the WAXS intensity, the contributions to the ER-PDF are minimal. However, when the SAXS S(Q) intensities are substantially stronger than the WAXS, the ER-PDF can provide important structural information on the local, intermediate and nanometer length-scales. Notably, the ER-PDF method provides direct information on particle sizes and their density distributions, overcoming the limitations of PDDF analysis for densely packed systems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Including the parallel mass flow in calculating the steady-state solutions and stability of the momentum balance equations for a quasisymmetric stellarator

The Helically Symmetric Experiment (HSX) is a quasisymmetric stellarator with minimal parallel viscous damping in a helical direction. The parallel flow (Vǁ) along the magnetic field is similarly weakly damped by viscosity. In this paper, the self-consistent steady-state parallel and poloidal momentum balance equations are used to show that a large Vǁ on the order of the ion thermal velocity can increase the ion resonant radial electric field (Er) beyond the value calculated using the typical approximation that Vǁ is zero. By altering the damping of Vǁ, either by degrading the quasisymmetry or varying the neutral density, the ion resonant Er can shift in a controllable fashion. It is shown explicitly that there exist stable and unstable steady-state solutions in the two-dimensional space of Vǁ and Er. A stability analysis of each solution is performed by calculating the eigenvalues and eigenvectors of the Jacobian. The unstable solution corresponds to a saddle point in which the eigenvalues have opposite signs. The analysis leads to the conclusion that unstable solutions occur when the derivative of the total poloidal damping with respect to Er is positive. A hysteresis in Er and Vǁ is observed when the radial current density is linearly increased to a maximum and then decreased back to zero. Jumps in the radial electric field and the parallel flow are observed as the radial current density drives the evolution from one stable point to the next. This result is similar to experimental data observed on several devices.

Physics↗
DOE OSTI2025

Erbium quantum memory platform with long optical coherence via back-end-of-line deposition on foundry-fabricated photonics

Realizing scalable quantum interconnects necessitates the integration of solid-state quantum memories with foundry photonics processes. While prior photonic integration efforts have relied upon specialized, laboratory-scale fabrication techniques, this work demonstrates the monolithic integration of a quantum memory platform with low-loss foundry photonic circuits via back-end-of-line deposition. We deposited thin films of titanium dioxide (Ti⁢O 2 ) doped with erbium (Er) onto silicon nitride nanophotonic waveguides and studied Er optical coherence at subkelvin temperatures with photon echo techniques. Furthermore, we suppressed optical dephasing through ex-situ oxygen annealing and optimized measurement conditions, which yielded an optical coherence time of 64 μ⁢s (a 5-kHz homogeneous linewidth) and slow spectral diffusion of 27 kHz over 4 ms, results that are comparable to state-of-the-art Er nanophotonic devices. Combined with second-long electron spin lifetimes and demonstrated electrical control of Er emission, our findings establish Er:Ti⁢O 2 on foundry photonics as a manufacturable platform for ensemble and single-ion quantum memories.

Electro-optic effects↗
DOE OSTI2024

Imaging and Analysis of Insoluble Electrorefiner Material

Throughout pyroprocessing efforts at the Hot Fuel Examination Facility (HFEF), insoluble material has accumulated in the Electrorefiner (ER) vessel. The objective of this effort was to analyze the accumulated material to determine its origin. Material was removed from the ER salt bath and distilled to remove excess salt prior to performing analysis. Three samples were sent for chemical and isotopic analysis and underwent an ethyl acetate-bromine dissolution to segregate the oxide fraction from the metal fraction. Actinide concentrations were determined using a quadrupole–inductively coupled plasma–mass spectrometer (Q-ICP-MS). Three additional samples were sent for morphologic and elemental analysis by scanning electron microscopy (SEM) with Energy Dispersive X-ray (EDX) analysis at the Irradiated Materials Characterization Laboratory (IMCL). Analyses suggest that the material is primarily composed of UO2. with a small fraction of metal. This study draws no single conclusion as to the origin of the insoluble material in the ER. The particle sizes and morphologies observed in SEM micrographs indicate that the larger particles observed may be a result of introducing material to the ER that has not been completely reduced in Oxide Reduction (OR) operations, which precede electrorefining. Smaller particles may be due to reactions with oxygen and moisture present in HFEF. This research suggests that microscopic analysis of fuel particles before and after OR operations (including after distillation) as well as the uranium product collected on the cathode in the ER would increase understanding about particle morphology within the pyrochemical process.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Electrorefiner Speciation and Phase Model for Prediction of Operation Lifetime

The Mk IV electrorefiner (ER) at Idaho National Laboratory has recovered uranium metal from used nuclear fuels for 27 years. Thus, large quantities of fission product chlorides more electropositive than uranium have accumulated in the ER salt, increasing the complexity of phase equilibria and salt speciation. Importantly, the melt temperature of the salt increases with ER operation and will ultimately exceed design limits without intervention. Methods to remove fission products from molten chloride salt are known, but their implementation at scale is not yet demonstrated. In this work, historical ER composition and differential scanning calorimetry (DSC) are utilized to develop coupled speciation and chloride salt solution thermochemistry models, which enable accurate present-day analysis of ER salt as well as forecast its future disposition. The developed thermochemical models are applicable to chloride salts generally and have been made available in the Molten Salt Thermal Properties Database – Thermochemical.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Model-Based Approaches to Generate Knowledge from Data in a Plant Reliability Context

One challenge that nuclear power plant system engineers are facing is that the amount of equipment reliability (ER) data being continuously generated are extremely large. These data elements come in different forms: textual (e.g., condition reports) and numeric (e.g., generated by monitoring systems) and they provide system engineers with valuable insights and information regarding the discovery of anomalous behaviors or degradation trends, the identification of the possible causes behind such behaviors and trends, and the prediction of their direct consequences. This paper directly targets the generation of knowledge from ER data by putting “data into context”. Here, we employ model-based system engineering (MBSE) models of systems and assets to represent and capture their architecture and functional (i.e., cause-effect) relations. ER data elements are processed by identifying first which elements of the developed MBSE elements they are referring to. This task is much harder for textual data since the information contained in issue or maintenance reports needs to “be understood” by a computational tool. Here we called this process “knowledge extraction” where our methods to extract knowledge from textual data. Lastly, once numeric and textual ER data elements have been processed and “understood”, we discover possible cause-effect relations among them. This is performed by observing if a logical connection through the MBSE models exists, and if there is a temporal relation among them. The logic and temporal are the two main ingredients to perform “machine reasoning” from ER data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Model-Based Approaches to Generate Knowledge from Data in a Plant Reliability Context

One challenge that nuclear power plant system engineers are facing is continuous generation of an extremely large amount of equipment reliability (ER) data. These data elements come in textual (e.g., condition reports) and numeric (e.g., generated by monitoring systems) forms. They provide system engineers with valuable insights and information by discovering anomalous behaviors or degradation trends, identifying possible causes behind such behaviors and trends, and predicting their direct consequences. This paper directly targets the knowledge generation from ER data by putting “data into context.” We employ model-based system engineering (MBSE) of systems and assets to represent and capture their architecture and functional (i.e., cause-effect) relations. ER data elements are processed by first identifying which of the developed MBSE elements they are referring to. This task is harder for textual data since the information contained in issue or maintenance reports needs to be “understood” by a computational tool. We called this process “knowledge extraction” since our methods extract knowledge from textual data. Last, once numeric and textual ER data elements have been processed and “understood,” we discover possible cause-effect relations among them. This is performed by observing whether a logical connection through the MBSE models exists, and if there is a temporal relationship among them. The logic and temporal are the two main ingredients to perform “machine reasoning” from ER data.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Rewiring the unfolded protein response for plant growth recovery after stress

The unfolded protein response (UPR) is a highly coordinated signaling network that alleviates endoplasmic reticulum (ER) stress, a condition induced by diverse environmental challenges in plants. Over the past two decades, substantial progress has been made in elucidating the genetic and molecular mechanisms of ER stress sensing and signal transduction in plants, largely through studies in the model plant Arabidopsis thaliana . These advances have established the UPR as a central regulator of proteostasis and underscored its broader relevance to plant growth and development and crop productivity under stress conditions. Despite this progress, critical knowledge gaps remain, particularly concerning the downstream biological processes required for growth recovery once ER stress has subsided and how these processes are coordinated by UPR regulators. Recent systems-level and integrative studies have begun to reveal critical roles of UPR signaling in pathways governing growth re-establishment and homeostasis of nutrient allocation and energy metabolism. In this review, we highlight recent findings on the functional roles of the plant UPR in recovery from ER stress, with a focus on mechanisms mediated by UPR regulators and downstream biological pathways that enable the transition from stress mitigation to growth restoration. Although this research area is still emerging, accumulating evidence supports a model in which the UPR functions as a dynamic regulatory network that actively coordinates post-stress physiological recovery to support plant fitness.

ER stress↗
DOE OSTI2020

Materials Data on ErIn5Co by Materials Project

ErCoIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to twelve In atoms to form ErIn12 cuboctahedra that share corners with four equivalent ErIn12 cuboctahedra, faces with four equivalent ErIn12 cuboctahedra, and faces with four equivalent InEr4In8 cuboctahedra. There are four shorter (3.24 Å) and eight longer (3.25 Å) Er–In bond lengths. Co is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Co–In bond lengths are 2.71 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Er and eight equivalent In atoms to form distorted InEr4In8 cuboctahedra that share corners with four equivalent InEr4In8 cuboctahedra, faces with four equivalent ErIn12 cuboctahedra, and faces with four equivalent InEr4In8 cuboctahedra. All In–In bond lengths are 3.25 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, and seven In atoms. There are one shorter (2.92 Å) and four longer (3.24 Å) In–In bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiErGe by Materials Project

LiErGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to four Ge atoms to form a mixture of distorted corner and edge-sharing LiGe4 tetrahedra. There are two shorter (2.67 Å) and two longer (2.75 Å) Li–Ge bond lengths. Er is bonded in a 5-coordinate geometry to five Ge atoms. There are four shorter (2.97 Å) and one longer (2.98 Å) Er–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Er atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Er atoms.

36 MATERIALS SCIENCE↗