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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Toroidal modeling of runaway avalanche in DIII-D discharges

Abstract A toroidal modeling tool is developed to study the runaway electron (RE) avalanche production process in tokamak plasmas, by coupling the Rosenbluth–Putvinski avalanche model (Rosenbluth and Putvinski 1997 Nucl. Fusion 37 1355) with an n = 0 magneto-hydrodynamic (MHD) solver. Initial value numerical simulations are carried out for two DIII-D discharges with different plasma shapes (one near circular, and the other with high elongation). It is found that, assuming the same level of about 1% seed current level, the Rosenbluth–Putvinski model somewhat underestimates the RE plateau current for the circular-shaped plasma, as compared with that measured in DIII-D experiments. For an elongated, higher current plasma, simulations find strong runaway current avalanche production despite the lack of measured plateau RE current in experiments. A possible reason for this discrepancy is a lack of additional RE dissipation physics in the present two-dimensional model. Systematic scans of the plasma boundary shape, at fixed pre-disruption plasma current, find that the plasma elongation helps to reduce the RE avalanche production, confirming recent results obtained with an analytic model (Fülöp et al 2020 J. Plasma Phys. 86 474860101). The effect of the plasma triangularity (either positive or negative), on the other hand, has a minor effect. On the physics side, the avalanche process involves two competing mechanisms associated with the electric field. On the one hand, a stronger electric field produces a higher instantaneous avalanche growth rate. On the other hand, a fast growing RE current quickly reduces the fraction of the conduction current together with the electric field, and hence a faster dissipation of the poloidal flux. As a final result of these two dynamic processes, the runaway plateau current is not always the largest with the strongest initial electric field. These results lay the foundation for future self-consistent inclusion of the MHD dynamics and the RE amplification process.

Physics↗
DOE OSTI2023

Trends in runaway electron plateau partial recombination by massive H 2 or D 2 injection in DIII-D and JET and first extrapolations to ITER and SPARC

Abstract Experimental trends in thermal plasma partial recombination resulting from massive D 2 injection into high-Z (Ar) containing runaway electron (RE) plateaus in DIII-D and JET are studied for the purpose of achieving sufficiently low electron density ( n e ≈ 10 18 m − 3 ) to increase RE final loss MHD levels. In both DIII-D and JET, thermal electron density n e is found to drop by ∼100 × when the thermal plasma partially recombines, with a minimum at a vacuum vessel-averaged D 2 density in the range 10 20 − 10 21 m − 3 . RE effective resistivity also drops after partial recombination, indicating expulsion of the Ar content. The n e level after partial recombination is found to increase as RE current is increased. The amount of initial Ar in the RE plateau is not observed to have a strong effect on partial recombination. Partial recombination timescales of order 5 ms in DIII-D and 15 ms in JET are observed. These basic trends and timescales are matched with a 1D diffusion model, which is then used to extrapolate to ITER and SPARC tokamaks. Within the approximations of this model, it is predicted that ITER will be able to achieve sufficiently low n e values on time scales faster than expected RE plateau vertical drift timescales (of order 100 ms), provided sufficient D 2 or H 2 is injected. In SPARC, it is predicted that achieving significant n e recombination will be challenging, due to the very high RE current density. In both ITER and SPARC, it is predicted that achieving low n e will be easier with Ar as a background impurity (rather than Ne).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Runaway electron plateau current profile reconstruction from synchrotron imaging and Ar-II line polarization angle measurements in DIII-D

Abstract Current profile reconstructions are obtained for high current ( I p ≃ 550 kA) post-disruption runaway electron (RE) plateau plasmas in DIII-D. Two novel methods of measuring the RE current profile in high-current RE plateaus are introduced and compared: localization of the q = 2 rational surface using visible synchrotron emission (SE) imaging and the measurement of the polarization angle of line-integrated Ar-II line emission. The two methods are found to be consistent with each other within the data uncertainties. Different simulations of the RE current profile are compared with the measurements: the toroidal fluid RE model is found to best fit the data, within the measurement uncertainties. In addition to introducing two novel methods to measure the RE current profile and validating present simulation capabilities, this work demonstrates that instabilities can grow at q = 2 and q = 1 surfaces without necessarily causing a RE final loss instability. Numerical simulations are also presented to elucidate the role of these instabilities on synchrotron emission.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Effect of sucrose on technetium and rhenium retention during vitrification of low-activity wastes

Sucrose (C 12 H 22 O 11 ) has been used in low-activity waste (LAW) melter feeds containing large fractions of nitrates, nitrites, or both because it facilitates foam suppression and denitration. This study focused on the effect of sucrose in LAW feeds on technetium (Tc) and rhenium (Re) retention. The amount of sucrose added in feeds was varied to differentiate the carbon-to-nitrogen mole ratio (C/N ratio). The results show that larger sucrose addition (higher C/N ratio) enhances Tc and Re retention. Reducing conditions induced by sucrose decomposition and early chemical reactions between sucrose and NaNO 3 /NaNO 2 are expected to increase Tc and Re retention. However, high sucrose addition decreased sulfur (S) retention slightly because sodium sulfate decomposes in reducing conditions at lower temperature. This early sulfate decomposition can affect Tc and Re retention partly because these species can be soluble in sulfate phases. This correlation indicates that the decrease of sulfate phases in the glass by early decomposition can reduce the solubility of Tc and Re in the sulfate phases, which may increase Tc and Re retention in the glass. In addition, continuous gas evolution and vigorous foaming at the foaming temperature range of 700–900°C may influence Tc and Re retention process interrupting retention or facilitating volatilization.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

REopt/Microgrid Analysis (CRADA Final Report)

NREL is the only DOE national laboratory solely dedicated to advancing energy efficiency (EE) and renewable energy (RE) technologies and applications. Since its inception, NREL has supported both the public and the private sectors in implementing EE and RE systems and strategies to lower energy use and to meet remaining energy needs with resources having minimal environmental impact. NREL is now a sought-after resource for EE, RE, and energy systems integration expertise. CU Boulder is a public university located in Boulder, Colorado, with over 30,000 students. CU is committed to environmental sustainability and is interested in partnering with NREL to explore opportunities for RE on campus and evaluate an RE microgrid. The goal of this project is to assess the technical and economic potential for RE generation at CU and evaluate how RE may be incorporated as part of a microgrid to increase energy resiliency on campus.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Materials Data on AlRe2 by Materials Project

AlRe2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Re is bonded in a 8-coordinate geometry to four equivalent Re and four equivalent Al atoms. All Re–Re bond lengths are 2.64 Å. All Re–Al bond lengths are 2.68 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2W3C by Materials Project

W3Re2C crystallizes in the cubic P4_132 space group. The structure is three-dimensional. W is bonded in a 2-coordinate geometry to six equivalent Re and two equivalent C atoms. There are a spread of W–Re bond distances ranging from 2.86–2.97 Å. Both W–C bond lengths are 2.17 Å. Re is bonded to nine equivalent W and three equivalent Re atoms to form ReRe3W9 cuboctahedra that share corners with fifteen equivalent ReRe3W9 cuboctahedra, edges with three equivalent CW6 octahedra, faces with ten equivalent ReRe3W9 cuboctahedra, and faces with four equivalent CW6 octahedra. All Re–Re bond lengths are 2.58 Å. C is bonded to six equivalent W atoms to form distorted CW6 octahedra that share corners with six equivalent CW6 octahedra, edges with six equivalent ReRe3W9 cuboctahedra, and faces with eight equivalent ReRe3W9 cuboctahedra. The corner-sharing octahedral tilt angles are 23°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(ReO5)2 by Materials Project

La3(ReO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.79 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.58 Å. Re+5.50+ is bonded to six O2- atoms to form edge-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.89–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent La3+ and one Re+5.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Re+5.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Re+5.50+ atoms. In the fourth O2- site, O2- is bonded to three La3+ and one Re+5.50+ atom to form a mixture of corner and edge-sharing OLa3Re tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRe3(O3F5)2 by Materials Project

CsRe3(O3F5)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CsRe3(O3F5)2 ribbon oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.14–3.36 Å. There are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 39°. There is one shorter (1.70 Å) and one longer (1.72 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.88–2.26 Å. In the second Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedra tilt angles range from 2–39°. There is one shorter (1.70 Å) and one longer (1.71 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.88–2.11 Å. In the third Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 2°. There is one shorter (1.70 Å) and one longer (1.72 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.89–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two Re7+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Re7+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Re7+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Re7+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two Re7+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Re7+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrRe2 by Materials Project

PrRe2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to twelve equivalent Re atoms. All Pr–Re bond lengths are 3.25 Å. Re is bonded to six equivalent Pr and six equivalent Re atoms to form a mixture of edge, face, and corner-sharing RePr6Re6 cuboctahedra. All Re–Re bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReO3F by Materials Project

ReO3F crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two ReO3F ribbons oriented in the (1, 0, 0) direction. Re7+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There is two shorter (1.71 Å) and two longer (1.92 Å) Re–O bond length. Both Re–F bond lengths are 2.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. The O–Re bond length is 1.71 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Re7+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. The O–Re bond length is 1.71 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Re7+ atoms. Both O–Re bond lengths are 1.91 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Re7+ atoms. Both F–Re bond lengths are 2.18 Å. In the second F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Re7+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoReGe2 by Materials Project

ReCoGe2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Re is bonded in a distorted body-centered cubic geometry to four equivalent Co and ten Ge atoms. All Re–Co bond lengths are 2.66 Å. There are four shorter (2.66 Å) and six longer (3.07 Å) Re–Ge bond lengths. Co is bonded in a distorted body-centered cubic geometry to four equivalent Re and ten Ge atoms. There are four shorter (2.66 Å) and six longer (3.07 Å) Co–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Re, six equivalent Co, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.66 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Re, four equivalent Co, and four equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Re3 by Materials Project

Re3Fe2 is beta-derived structured and crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Re is bonded in a 12-coordinate geometry to six equivalent Re and six equivalent Fe atoms. There are four shorter (2.66 Å) and two longer (2.77 Å) Re–Re bond lengths. There are a spread of Re–Fe bond distances ranging from 2.61–2.71 Å. Fe is bonded to nine equivalent Re and three equivalent Fe atoms to form a mixture of face and corner-sharing FeFe3Re9 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re6Te7Se8 by Materials Project

Re6Te7Se8 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Re6Te7Se8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to one Te2- and four Se2- atoms to form edge-sharing ReTeSe4 square pyramids. The Re–Te bond length is 2.76 Å. There are a spread of Re–Se bond distances ranging from 2.53–2.56 Å. In the second Re5+ site, Re5+ is bonded to one Te2- and four Se2- atoms to form edge-sharing ReTeSe4 square pyramids. The Re–Te bond length is 2.76 Å. There are one shorter (2.54 Å) and three longer (2.55 Å) Re–Se bond lengths. In the third Re5+ site, Re5+ is bonded to one Te2- and four Se2- atoms to form edge-sharing ReTeSe4 square pyramids. The Re–Te bond length is 2.77 Å. There are a spread of Re–Se bond distances ranging from 2.54–2.56 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ and one Te2- atom. The Te–Te bond length is 3.05 Å. In the second Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ and one Te2- atom. The Te–Te bond length is 3.02 Å. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Te2- atoms. In the fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ atom. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re5+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re5+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re5+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Re3S7 by Materials Project

Rb5Re3S7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six S2- atoms to form RbS6 octahedra that share corners with six ReS5 square pyramids. There are a spread of Rb–S bond distances ranging from 3.22–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.20–3.59 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.27–3.55 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.25–3.80 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.26–3.63 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.21–3.52 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.27–3.68 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.26–3.56 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Rb–S bond distances ranging from 3.21–3.80 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Rb–S bond distances ranging from 3.10–3.52 Å. There are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four ReS5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Re–S bond distances ranging from 2.43–2.46 Å. In the second Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four ReS5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are one shorter (2.43 Å) and four longer (2.45 Å) Re–S bond lengths. In the third Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four ReS5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.45 Å) and one longer (2.46 Å) Re–S bond lengths. In the fourth Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four ReS5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Re–S bond distances ranging from 2.42–2.46 Å. In the fifth Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four ReS5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Re–S bond distances ranging from 2.44–2.46 Å. In the sixth Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four ReS5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are four shorter (2.45 Å) and one longer (2.46 Å) Re–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and one Re3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and one Re3+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+ and three Re3+ atoms. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re3+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Re3+ atom. In the seventh S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re3+ atoms. In the eighth S2- site, S2- is bonded in a 8-coordinate geometry to three Rb1+ and three Re3+ atoms. In the ninth S2- site, S2- is bonded to four Rb1+ and one Re3+ atom to form distorted edge-sharing SRb4Re square pyramids. In the tenth S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re3+ atoms. In the eleventh S2- site, S2- is bonded in a 8-coordinate geometry to three Rb1+ and three Re3+ atoms. In the twelfth S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re3+ atoms. In the thirteenth S2- site, S2- is bonded to five Rb1+ and one Re3+ atom to form distorted SRb5Re octahedra that share an edgeedge with one SRb5Re octahedra and an edgeedge with one SRb4Re square pyramid. In the fourteenth S2- site, S2- is bonded to five Rb1+ and one Re3+ atom to form SRb5Re octahedra that share an edgeedge with one SRb5Re octahedra and an edgeedge with one SRb4Re square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Re6C4S9N4 by Materials Project

Cs4Re6C4N4S9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two N3- and four S2- atoms. There are one shorter (3.13 Å) and one longer (3.45 Å) Cs–N bond lengths. There are a spread of Cs–S bond distances ranging from 3.48–3.69 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one N3- and two S2- atoms. The Cs–N bond length is 3.13 Å. There are one shorter (3.71 Å) and one longer (3.78 Å) Cs–S bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one N3- and two S2- atoms. The Cs–N bond length is 3.06 Å. There are one shorter (3.57 Å) and one longer (3.58 Å) Cs–S bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two equivalent N3- and five S2- atoms. There are one shorter (3.10 Å) and one longer (3.57 Å) Cs–N bond lengths. There are a spread of Cs–S bond distances ranging from 3.52–3.85 Å. There are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Re–S bond distances ranging from 2.42–2.44 Å. In the second Re3+ site, Re3+ is bonded to five S2- atoms to form corner-sharing ReS5 square pyramids. There are three shorter (2.43 Å) and two longer (2.44 Å) Re–S bond lengths. In the third Re3+ site, Re3+ is bonded to five S2- atoms to form corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.44 Å. In the fourth Re3+ site, Re3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. All Re–S bond lengths are 2.43 Å. In the fifth Re3+ site, Re3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. In the sixth Re3+ site, Re3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Re–S bond distances ranging from 2.42–2.44 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Cs1+ and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two Cs1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to one Cs1+ and one C2+ atom. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and two Re3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Re3+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to one Cs1+ and three Re3+ atoms. In the ninth S2- site, S2- is bonded in a 7-coordinate geometry to one Cs1+ and three Re3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Ni by Materials Project

Re3Ni is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re is bonded to eight equivalent Re and four equivalent Ni atoms to form ReRe8Ni4 cuboctahedra that share corners with four equivalent NiRe12 cuboctahedra, corners with fourteen equivalent ReRe8Ni4 cuboctahedra, edges with six equivalent NiRe12 cuboctahedra, edges with twelve equivalent ReRe8Ni4 cuboctahedra, faces with four equivalent NiRe12 cuboctahedra, and faces with sixteen equivalent ReRe8Ni4 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.69–2.72 Å. There are two shorter (2.69 Å) and two longer (2.71 Å) Re–Ni bond lengths. Ni is bonded to twelve equivalent Re atoms to form NiRe12 cuboctahedra that share corners with six equivalent NiRe12 cuboctahedra, corners with twelve equivalent ReRe8Ni4 cuboctahedra, edges with eighteen equivalent ReRe8Ni4 cuboctahedra, faces with eight equivalent NiRe12 cuboctahedra, and faces with twelve equivalent ReRe8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoRe3 by Materials Project

Re3Co is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re is bonded to eight equivalent Re and four equivalent Co atoms to form ReCo4Re8 cuboctahedra that share corners with four equivalent CoRe12 cuboctahedra, corners with fourteen equivalent ReCo4Re8 cuboctahedra, edges with six equivalent CoRe12 cuboctahedra, edges with twelve equivalent ReCo4Re8 cuboctahedra, faces with four equivalent CoRe12 cuboctahedra, and faces with sixteen equivalent ReCo4Re8 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.68–2.72 Å. There are two shorter (2.69 Å) and two longer (2.71 Å) Re–Co bond lengths. Co is bonded to twelve equivalent Re atoms to form CoRe12 cuboctahedra that share corners with six equivalent CoRe12 cuboctahedra, corners with twelve equivalent ReCo4Re8 cuboctahedra, edges with eighteen equivalent ReCo4Re8 cuboctahedra, faces with eight equivalent CoRe12 cuboctahedra, and faces with twelve equivalent ReCo4Re8 cuboctahedra.

36 MATERIALS SCIENCE↗