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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

IDENTIFICATION OF ADSORBA TION OF ADSORBATE FT-IR BANDS USING IN-SI -IR BANDS USING IN-SITU TECHNIQUES: Pd SPECIATION AND ADSORPTION CHEMISTRY OF Pd-ZEOLITES FOR PASSIVE NOx ADSORPTION

To meet increasingly stringent automotive emissions standards, further improvements in catalytic converter design are necessary. Current automotive catalyst systems are effective at eliminating emission of nitrogen oxides (NOx) once the catalyst reaches operational temperature (~200 °C). NOx emitted at lower catalyst temperatures now comprises most of the NOx released during a typical test cycle. Referred to as “the cold start problem” this issue has come to the forefront of automotive catalyst development, as mitigating these emissions is necessary to further reduce automotive emissions. Passive NOx adsorbers present an appealing solution to the cold start problem, these being a class of materials that chemisorb exhaust components such as NOx, carbon monoxide (CO) and hydrocarbons at near-ambient temperatures, and then desorb these compounds once the downstream catalyst has reached operational temperature. An effective passive NOx adsorber must have several properties: high NOx adsorption at near-ambient temperatures, near-complete NOx desorption at temperatures within the operational range, high thermal stability, and resistance to automotive exhaust components at high temperatures. The potential environmental impact of such a system is substantial, as NOx emissions currently result in the formation of millions of tons of smog and acid rain each year. Pd-exchanged zeolites have shown promise for deployment as Passive NOx adsorbers, though much remains to be understood about their adsorption chemistry and deactivation. In-situ Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS) provides a convenient probe of adsorbed species, most automotive exhaust components possessing IR-active chemical bonds. By examining the evolution of IR bands under various pretreatments and adsorbates, the overall Pd-speciation and adsorptive zeolite sites of each material can be characterized, and the identities of IR bands can be deduced. In this work, microreactor-MS analysis of the adsorption and desorption behavior of these materials was also examined, these results being coupled with in-situ DRIFTS temperature programmed desorption (TPD) to correlate desorption events with specific adsorbed species. A pair of zeolite frameworks of similar Si/Al ratio but differing pore size were examined, Beta zeolite (BEA) and Chabazite (CHA) representing a medium- and small-pore framework, respectively. The effect of Pd-loading on BEA was examined, as well as the various deactivation pathways and active sites of each material.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Traceability of Surface Longwave Irradiance Measurements to SI Using the IRIS Radiometers: Preprint

The World Radiation Center at PMOD/WRC is operated on behalf of the WMO. The Infrared Radiometry Section of the WRC (WRC-IRS) provides traceability of downwelling atmospheric longwave radiation measured with pyrgeometers by comparison to the World Infrared Standard Group (WISG) [1]. As has been discussed previously [2], the current implementation of the WISG measures lower longwave irradiances than the two candidate reference radiometers IRIS (Infrared Integrating Sphere Radiometer) and the ACP (Absolute Cavity Pyrgeometer). To validate the findings reported in [2], additional measurements since that publication in 2014 have been performed and are discussed in this paper. Specifically, Measurements during cloud-free nights at PMOD/WRC between the WISG and IRIS radiometers, A field campaign at the Atmospheric Radiation Monitoring Site (ARM) at Southern Great Plains, Oklahoma with IRIS, ACP, AERI (Atmospheric Emittance Radiance Interferometer) and WISG traceable pyrgeometers, Laboratory comparison between the reference blackbody of PMOD/WRC with the hemispherical blackbody developed by PTB.

ACR↗
DOE OSTI2022

Indirect additive manufacturing process for producing SiC—B4C—Si composites

A method for indirect additive manufacturing of an object constructed of boron carbide, silicon carbide, and free silicon, comprising: (i) producing a porous preform constructed of boron carbide and silicon carbide by an indirect ceramic additive manufacturing (ICAM) process in which particles of a powder mixture become bonded together with an organic binder, wherein the powder mixture comprises: a) boron carbide particles, and b) silicon carbide particles, wherein at least 80 vol % of the silicon carbide particles are larger than the boron carbide particles; and wherein the boron carbide and silicon carbide particles are each included in an amount of 40-60 wt. % of the powder mixture, provided that the foregoing amounts sum to at least 95 wt. %; (ii) subjecting the porous preform to a temperature of 500-900° C. to volatilize the organic binder; and (iii) infiltrating molten silicon into pores of the porous preform to produce the object.

Cramer, Corson L.↗
DOE OSTI2023

Grain boundary enhanced UN and U 3 Si 2 pellets with improved oxidation resistance

A method of forming a water resistant boundary on a fissile material for use in a water cooled nuclear reactor is described. The method comprises mixing a powdered fissile material selected from the group consisting of UN and U3Si2 with an additive selected from oxidation resistant materials having a melting or softening point lower than the sintering temperature of the fissile material, pressing the mixed fissile and additive materials into a pellet, sintering the pellet to a temperature greater than the melting point of the additive. Alternatively, if the melting point of the oxidation resistant particles is greater than the sintering temperature of UN or U3Si2, then the oxidation resistant particles can have a particle size distribution less than that of the UN or U3Si2.

Lahoda, Edward J.↗
DOE OSTI2023

High temperature lightweight Al—Fe—Si based alloys

Described herein are approaches to stabilizing AlFeSi ternary intermetallic compounds while destabilizing competing phases. The inclusion of metals such as Mn, Ni, Co, Cu, or Zn to produce quaternary systems accomplishes this problem associated with AlFeSi ternary intermetallic compounds.

Soto Medina, Sujeily↗
DOE OSTI2024

Evaluation of Thermal Scattering Law for U 3 Si 2 Using Temperature-Dependent Phonon Density of States

The thermal scattering law for uranium silicide, a candidate material for high-density nuclear fuel, was evaluated from the temperature-dependent phonon density of states obtained using the quasi-harmonic approximation. For uranium silicide model systems of various volumes near the equilibrium volume, Hellmann-Feynman forces were calculated by performing ab initio lattice dynamics simulations based on density functional theory. Subsequently, the quasi-harmonic approximation was applied by interpolating the results of the harmonic approximation for each volume system. As a sensitivity test, the phonon density of states was calculated for the structures with temperature-dependent volumes at 298 K and 1000 K, obtained by the quasi-harmonic approximation, and the corresponding thermal neutron scattering cross section was evaluated. The temperature-dependent volume and heat capacity of uranium silicide obtained by the quasi-harmonic approximation showed reasonable agreement with experimental data while lattice thermal expansion showed deviation from experimental observations. Thermal scattering cross sections evaluated from 0 K and temperature-dependent phonon density of states exhibited differences of up to 4.1% at 1000 K. This study examines the impact of temperature on the thermal scattering law, employing ab initio lattice dynamics simulations through the quasi-harmonic approximation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Materials Data on Na4Ga4Si19 by Materials Project

NaNa7(Ga4Si19)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one sodium molecule and one Na7(Ga4Si19)2 framework. In the Na7(Ga4Si19)2 framework, there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seventeen Si+0.63- atoms. There are a spread of Na–Si bond distances ranging from 3.29–3.43 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Si+0.63- atoms. There are a spread of Na–Si bond distances ranging from 3.50–3.54 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Si+0.63- atoms. There are a spread of Na–Si bond distances ranging from 3.49–3.52 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Si+0.63- atoms. There are a spread of Na–Si bond distances ranging from 3.51–3.53 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Si+0.63- atoms. There are a spread of Na–Si bond distances ranging from 3.51–3.53 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Si+0.63- atoms. There are a spread of Na–Si bond distances ranging from 3.50–3.52 Å. In the seventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eighteen Si+0.63- atoms. There are a spread of Na–Si bond distances ranging from 3.30–3.42 Å. There are eight inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded to four Si+0.63- atoms to form GaSi4 tetrahedra that share a cornercorner with one GaSi4 tetrahedra and corners with three SiNa3Si4 tetrahedra. There are a spread of Ga–Si bond distances ranging from 2.43–2.47 Å. In the second Ga2+ site, Ga2+ is bonded to four Si+0.63- atoms to form GaSi4 tetrahedra that share corners with two GaSi4 tetrahedra and corners with two SiNa2Si4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.47 Å) Ga–Si bond lengths. In the third Ga2+ site, Ga2+ is bonded to four Si+0.63- atoms to form GaSi4 tetrahedra that share corners with two GaSi4 tetrahedra and corners with two SiNa3Si4 tetrahedra. There are a spread of Ga–Si bond distances ranging from 2.44–2.48 Å. In the fourth Ga2+ site, Ga2+ is bonded to four Si+0.63- atoms to form GaSi4 tetrahedra that share corners with two GaSi4 tetrahedra and corners with five SiNa3Si4 tetrahedra. There are a spread of Ga–Si bond distances ranging from 2.44–2.47 Å. In the fifth Ga2+ site, Ga2+ is bonded to four Si+0.63- atoms to form GaSi4 tetrahedra that share corners with three SiNa2Si4 tetrahedra and corners with four GaSi4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.46 Å) Ga–Si bond lengths. In the sixth Ga2+ site, Ga2+ is bonded to four Si+0.63- atoms to form GaSi4 tetrahedra that share corners with two SiNa3Si4 tetrahedra and corners with three GaSi4 tetrahedra. There are a spread of Ga–Si bond distances ranging from 2.44–2.47 Å. In the seventh Ga2+ site, Ga2+ is bonded to four Si+0.63- atoms to form GaSi4 tetrahedra that share corners with two GaSi4 tetrahedra and corners with three SiNa3Si4 tetrahedra. There are a spread of Ga–Si bond distances ranging from 2.44–2.46 Å. In the eighth Ga2+ site, Ga2+ is bonded to four Si+0.63- atoms to form GaSi4 tetrahedra that share corners with two GaSi4 tetrahedra and corners with five SiNa2Si4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Ga–Si bond lengths. There are thirty-eight inequivalent Si+0.63- sites. In the first Si+0.63- site, Si+0.63- is bonded in a tetrahedral geometry to one Ga2+ and three Si+0.63- atoms. There are two shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the second Si+0.63- site, Si+0.63- is bonded in a tetrahedral geometry to two Ga2+ and two Si+0.63- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si+0.63- site, Si+0.63- is bonded in a tetrahedral geometry to two Ga2+ and two Si+0.63- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Si–Si bond lengths. In the fourth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to one Na1+, one Ga2+, and three Si+0.63- atoms. There are a spread of Si–Si bond distances ranging from 2.35–2.39 Å. In the fifth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+, two Ga2+, and two Si+0.63- atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) Si–Si bond lengths. In the sixth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+ and four Si+0.63- atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.41 Å. In the seventh Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+ and four Si+0.63- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.40 Å. In the eighth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+ and four Si+0.63- atoms. There are one shorter (2.39 Å) and two longer (2.40 Å) Si–Si bond lengths. In the ninth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to one Na1+, one Ga2+, and three Si+0.63- atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the tenth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+, one Ga2+, and three Si+0.63- atoms. There are one shorter (2.37 Å) and one longer (2.39 Å) Si–Si bond lengths. In the eleventh Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+ and four Si+0.63- atoms. There are two shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the twelfth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+, one Ga2+, and three Si+0.63- atoms. There are one shorter (2.36 Å) and two longer (2.37 Å) Si–Si bond lengths. In the thirteenth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+ and four Si+0.63- atoms. All Si–Si bond lengths are 2.39 Å. In the fourteenth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+ and four Si+0.63- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.40 Å. In the fifteenth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+, two Ga2+, and two Si+0.63- atoms. There are one shorter (2.33 Å) and one longer (2.36 Å) Si–Si bond lengths. In the sixteenth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+ and four Si+0.63- atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.40 Å. In the seventeenth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+, one Ga2+, and three Si+0.63- atoms. Both Si–Si bond lengths are 2.38 Å. In the eighteenth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+ and four Si+0.63- atoms. There are two shorter (2.38 Å) and one longer (2.39 Å) Si–Si bond lengths. In the nineteenth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+, one Ga2+, and three Si+0.63- atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Si–Si bond lengths. In the twentieth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to three Na1+, two Ga2+, and two Si+0.63- atoms. In the twenty-first Si+0.63- site, Si+0.63- is bonded to three Na1+ and four Si+0.63- atoms to form distorted SiNa3Si4 tetrahedra that share corners with two GaSi4 tetrahedra, corners with five SiNa2Si4 tetrahedra, and an edgeedge with one SiNa3Si4 tetrahedra. The Si–Si bond length is 2.43 Å. In the twenty-second Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to three Na1+, one Ga2+, and three Si+0.63- atoms. In the twenty-third Si+0.63- site, Si+0.63- is bonded to two Na1+ and four Si+0.63- atoms to form distorted SiNa2Si4 tetrahedra that share corners with four GaSi4 tetrahedra and corners with four SiNa3Si4 tetrahedra. The Si–Si bond length is 2.43 Å. In the twenty-fourth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to two Na1+, one Ga2+, and three Si+0.63- atoms. In the twenty-fifth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to two Na1+, two Ga2+, and two Si+0.63- atoms. In the twenty-sixth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to three Na1+, one Ga2+, and three Si+0.63- atoms. The Si–Si bond length is 2.43 Å. In the twenty-seventh Si+0.63- site, Si+0.63- is bonded to three Na1+ and four Si+0.63- atoms to form distorted SiNa3Si4 tetrahedra that share corners with five GaSi4 tetrahedra, corners with six SiNa2Si4 tetrahedra, and an edgeedge with one SiNa3Si4 tetrahedra. In the twenty-eighth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to three Na1+, two Ga2+, and two Si+0.63- atoms. In the twenty-ninth Si+0.63- site, Si+0.63- is bonded to two Na1+ and four Si+0.63- atoms to form distorted SiNa2Si4 tetrahedra that share corners with three SiNa2Si4 tetrahedra, corners with four GaSi4 tetrahedra, and edges with two SiNa3Si4 tetrahedra. The Si–Si bond length is 2.44 Å. In the thirtieth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to two Na1+, one Ga2+, and three Si+0.63- atoms. In the thirty-first Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to two Na1+, two Ga2+, and two Si+0.63- atoms. In the thirty-second Si+0.63- site, Si+0.63- is bonded to three Na1+ and four Si+0.63- atoms to form distorted SiNa3Si4 tetrahedra that share corners with three GaSi4 tetrahedra, corners with five SiNa3Si4 tetrahedra, and an edgeedge with one SiNa2Si4 tetrahedra. The Si–Si bond length is 2.43 Å. In the thirty-third Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to three Na1+, one Ga2+, and three Si+0.63- atoms. In the thirty-fourth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to three Na1+, two Ga2+, and two Si+0.63- atoms. In the thirty-fifth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to three Na1+, one Ga2+, and three Si+0.63- atoms. The Si–Si bond length is 2.42 Å. In the thirty-sixth Si+0.63- site, Si+0.63- is bonded to three Na1+ and four Si+0.63- atoms to form distorted SiNa3Si4 tetrahedra that share corners with four GaSi4 tetrahedra, corners with five SiNa3Si4 tetrahedra, an edgeedge with one SiNa2Si4 tetrahedra, and a faceface with one SiNa3Si4 tetrahedra. In the thirty-seventh Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to three Na1+, one Ga2+, and three Si+0.63- atoms. The Si–Si bond length is 2.42 Å. In the thirty-eighth Si+0.63- site, Si+0.63- is bonded to three Na1+ and four Si+0.63- atoms to form distorted SiNa3Si4 tetrahedra that share corners with three GaSi4 tetrahedra, corners with six SiNa3Si4 tetrahedra, and a faceface with one SiNa3Si4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Si19 by Materials Project

Al4Si19 is beta beryllia-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Si+0.63- atoms to form AlSi4 tetrahedra that share a cornercorner with one AlSi4 tetrahedra and corners with eleven SiSi4 tetrahedra. There are a spread of Al–Si bond distances ranging from 2.48–2.51 Å. In the second Al3+ site, Al3+ is bonded to four Si+0.63- atoms to form AlSi4 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiSi4 tetrahedra. There are a spread of Al–Si bond distances ranging from 2.46–2.54 Å. In the third Al3+ site, Al3+ is bonded to four Si+0.63- atoms to form AlSi4 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiSi4 tetrahedra. There are a spread of Al–Si bond distances ranging from 2.49–2.51 Å. In the fourth Al3+ site, Al3+ is bonded to four Si+0.63- atoms to form AlSi4 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiAlSi3 tetrahedra. There are a spread of Al–Si bond distances ranging from 2.46–2.52 Å. In the fifth Al3+ site, Al3+ is bonded to four Si+0.63- atoms to form AlSi4 tetrahedra that share corners with four AlSi4 tetrahedra and corners with eight SiSi4 tetrahedra. There are a spread of Al–Si bond distances ranging from 2.49–2.56 Å. In the sixth Al3+ site, Al3+ is bonded to four Si+0.63- atoms to form AlSi4 tetrahedra that share corners with three AlSi4 tetrahedra and corners with nine SiAl2Si2 tetrahedra. There are a spread of Al–Si bond distances ranging from 2.47–2.57 Å. In the seventh Al3+ site, Al3+ is bonded to four Si+0.63- atoms to form AlSi4 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiSi4 tetrahedra. There are a spread of Al–Si bond distances ranging from 2.44–2.53 Å. In the eighth Al3+ site, Al3+ is bonded to four Si+0.63- atoms to form AlSi4 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiSi4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.52 Å) Al–Si bond lengths. There are thirty-eight inequivalent Si+0.63- sites. In the first Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form corner-sharing SiAlSi3 tetrahedra. There are one shorter (2.37 Å) and two longer (2.38 Å) Si–Si bond lengths. In the second Si+0.63- site, Si+0.63- is bonded to two Al3+ and two Si+0.63- atoms to form corner-sharing SiAl2Si2 tetrahedra. Both Si–Si bond lengths are 2.37 Å. In the third Si+0.63- site, Si+0.63- is bonded to two Al3+ and two Si+0.63- atoms to form corner-sharing SiAl2Si2 tetrahedra. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fourth Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form SiAlSi3 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiSi4 tetrahedra. There are one shorter (2.35 Å) and two longer (2.37 Å) Si–Si bond lengths. In the fifth Si+0.63- site, Si+0.63- is bonded to two Al3+ and two Si+0.63- atoms to form SiAl2Si2 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiAl2Si2 tetrahedra. There are one shorter (2.35 Å) and one longer (2.37 Å) Si–Si bond lengths. In the sixth Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with three AlSi4 tetrahedra and corners with nine SiAlSi3 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.35–2.38 Å. In the seventh Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with four AlSi4 tetrahedra and corners with eight SiAl2Si2 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.40 Å. In the eighth Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with three AlSi4 tetrahedra and corners with nine SiAlSi3 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.39 Å. In the ninth Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form SiAlSi3 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiAlSi3 tetrahedra. Both Si–Si bond lengths are 2.37 Å. In the tenth Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form SiAlSi3 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiAl2Si2 tetrahedra. There are one shorter (2.35 Å) and one longer (2.37 Å) Si–Si bond lengths. In the eleventh Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with four AlSi4 tetrahedra and corners with eight SiAl2Si2 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.40 Å. In the twelfth Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form SiAlSi3 tetrahedra that share corners with four AlSi4 tetrahedra and corners with eight SiAl2Si2 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.33–2.39 Å. In the thirteenth Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.40 Å. In the fourteenth Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with four AlSi4 tetrahedra and corners with eight SiAlSi3 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.40 Å. In the fifteenth Si+0.63- site, Si+0.63- is bonded to two Al3+ and two Si+0.63- atoms to form SiAl2Si2 tetrahedra that share a cornercorner with one AlSi4 tetrahedra and corners with eleven SiAl2Si2 tetrahedra. There are one shorter (2.33 Å) and one longer (2.34 Å) Si–Si bond lengths. In the sixteenth Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with four AlSi4 tetrahedra and corners with eight SiAlSi3 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.40 Å. In the seventeenth Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form SiAlSi3 tetrahedra that share corners with three AlSi4 tetrahedra and corners with nine SiAl2Si2 tetrahedra. There are one shorter (2.36 Å) and one longer (2.38 Å) Si–Si bond lengths. In the eighteenth Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiAl2Si2 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.38 Å. In the nineteenth Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form SiAlSi3 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiSi4 tetrahedra. There are one shorter (2.34 Å) and one longer (2.38 Å) Si–Si bond lengths. In the twentieth Si+0.63- site, Si+0.63- is bonded to two Al3+ and two Si+0.63- atoms to form SiAl2Si2 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiAl2Si2 tetrahedra. In the twenty-first Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiAlSi3 tetrahedra. The Si–Si bond length is 2.36 Å. In the twenty-second Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form distorted SiAlSi3 tetrahedra that share a cornercorner with one AlSi4 tetrahedra and corners with eleven SiAl2Si2 tetrahedra. In the twenty-third Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with four AlSi4 tetrahedra and corners with eight SiAlSi3 tetrahedra. The Si–Si bond length is 2.37 Å. In the twenty-fourth Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form distorted corner-sharing SiAlSi3 tetrahedra. In the twenty-fifth Si+0.63- site, Si+0.63- is bonded to two Al3+ and two Si+0.63- atoms to form SiAl2Si2 tetrahedra that share a cornercorner with one AlSi4 tetrahedra and corners with eleven SiSi4 tetrahedra. In the twenty-sixth Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form distorted SiAlSi3 tetrahedra that share a cornercorner with one AlSi4 tetrahedra and corners with eleven SiAl2Si2 tetrahedra. The Si–Si bond length is 2.37 Å. In the twenty-seventh Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with five AlSi4 tetrahedra and corners with seven SiAl2Si2 tetrahedra. In the twenty-eighth Si+0.63- site, Si+0.63- is bonded to two Al3+ and two Si+0.63- atoms to form corner-sharing SiAl2Si2 tetrahedra. In the twenty-ninth Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with four AlSi4 tetrahedra and corners with eight SiSi4 tetrahedra. The Si–Si bond length is 2.38 Å. In the thirtieth Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form distorted SiAlSi3 tetrahedra that share a cornercorner with one AlSi4 tetrahedra and corners with eleven SiAlSi3 tetrahedra. In the thirty-first Si+0.63- site, Si+0.63- is bonded to two Al3+ and two Si+0.63- atoms to form corner-sharing SiAl2Si2 tetrahedra. In the thirty-second Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with three AlSi4 tetrahedra and corners with nine SiAlSi3 tetrahedra. The Si–Si bond length is 2.36 Å. In the thirty-third Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form distorted SiAlSi3 tetrahedra that share a cornercorner with one AlSi4 tetrahedra and corners with eleven SiAl2Si2 tetrahedra. In the thirty-fourth Si+0.63- site, Si+0.63- is bonded to two Al3+ and two Si+0.63- atoms to form SiAl2Si2 tetrahedra that share a cornercorner with one AlSi4 tetrahedra and corners with eleven SiAl2Si2 tetrahedra. In the thirty-fifth Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form distorted SiAlSi3 tetrahedra that share a cornercorner with one AlSi4 tetrahedra and corners with eleven SiSi4 tetrahedra. The Si–Si bond length is 2.37 Å. In the thirty-sixth Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with four AlSi4 tetrahedra and corners with eight SiSi4 tetrahedra. In the thirty-seventh Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form corner-sharing SiAlSi3 tetrahedra. The Si–Si bond length is 2.36 Å. In the thirty-eighth Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with three AlSi4 tetrahedra and corners with nine SiAlSi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Si51 by Materials Project

(Na)3Na2Si51 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of twelve sodium molecules and one Na2Si51 framework. In the Na2Si51 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.21–3.38 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.21–3.38 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.19–3.39 Å. There are thirty inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are one shorter (2.36 Å) and three longer (2.37 Å) Si–Si bond lengths. In the second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.37 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to two Na and four Si atoms. All Si–Si bond lengths are 2.38 Å. In the eighth Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. The Si–Si bond length is 2.36 Å. In the tenth Si site, Si is bonded in a 6-coordinate geometry to two Na and four Si atoms. In the eleventh Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. In the twelfth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are two shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the thirteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.40 Å. In the fourteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fifteenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the sixteenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the seventeenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the eighteenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Si–Si bond lengths. In the nineteenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. The Si–Si bond length is 2.36 Å. In the twentieth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Si–Si bond lengths. In the twenty-first Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. Both Si–Si bond lengths are 2.36 Å. In the twenty-second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. Both Si–Si bond lengths are 2.36 Å. In the twenty-third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.36 Å. In the twenty-fourth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. The Si–Si bond length is 2.41 Å. In the twenty-fifth Si site, Si is bonded in a 4-coordinate geometry to two Na and four Si atoms. The Si–Si bond length is 2.41 Å. In the twenty-sixth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. The Si–Si bond length is 2.41 Å. In the twenty-seventh Si site, Si is bonded in a tetrahedral geometry to four Si atoms. The Si–Si bond length is 2.40 Å. In the twenty-eighth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.41 Å. In the twenty-ninth Si site, Si is bonded in a tetrahedral geometry to four Si atoms. In the thirtieth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce14Si11Ni6 by Materials Project

Ce14Ni6Si11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.90 Å) and one longer (2.93 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.03–3.16 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.84 Å) and one longer (2.85 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.06–3.25 Å. In the third Ce site, Ce is bonded in a 7-coordinate geometry to two Ni and five Si atoms. There are one shorter (2.81 Å) and one longer (2.89 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.01–3.16 Å. In the fourth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.94 Å) and one longer (2.95 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 2.99–3.55 Å. In the fifth Ce site, Ce is bonded to six Ni and six Si atoms to form CeSi6Ni6 cuboctahedra that share edges with two equivalent CeSi8Ni4 cuboctahedra and faces with three CeSi6Ni6 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.13–3.18 Å. There are a spread of Ce–Si bond distances ranging from 3.05–3.24 Å. In the sixth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Ce–Ni bond lengths are 2.85 Å. There are a spread of Ce–Si bond distances ranging from 3.01–3.18 Å. In the seventh Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Ce–Ni bond length is 2.93 Å. There are a spread of Ce–Si bond distances ranging from 3.01–3.09 Å. In the eighth Ce site, Ce is bonded to six Ni and six Si atoms to form CeSi6Ni6 cuboctahedra that share edges with two equivalent CeSi8Ni4 cuboctahedra and faces with three CeSi6Ni6 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.12–3.20 Å. There are a spread of Ce–Si bond distances ranging from 3.05–3.24 Å. In the ninth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. There are one shorter (2.94 Å) and one longer (2.95 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.02–3.05 Å. In the tenth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.85 Å) and one longer (2.86 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.00–3.17 Å. In the eleventh Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Ce–Ni bond length is 2.86 Å. There are a spread of Ce–Si bond distances ranging from 3.05–3.15 Å. In the twelfth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Ce–Ni bond lengths are 2.87 Å. There are a spread of Ce–Si bond distances ranging from 3.01–3.18 Å. In the thirteenth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. There are one shorter (3.01 Å) and one longer (3.02 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.01–3.17 Å. In the fourteenth Ce site, Ce is bonded to six Ni and six Si atoms to form CeSi6Ni6 cuboctahedra that share edges with two equivalent CeSi8Ni4 cuboctahedra and faces with three CeSi6Ni6 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.11–3.21 Å. There are a spread of Ce–Si bond distances ranging from 3.07–3.16 Å. In the fifteenth Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Ce–Ni bond length is 2.85 Å. There are a spread of Ce–Si bond distances ranging from 3.06–3.16 Å. In the sixteenth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. There are one shorter (3.00 Å) and one longer (3.03 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.01–3.15 Å. In the seventeenth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. There are one shorter (2.94 Å) and one longer (2.96 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.02–3.06 Å. In the eighteenth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Ce–Ni bond lengths are 2.88 Å. There are a spread of Ce–Si bond distances ranging from 3.01–3.19 Å. In the nineteenth Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Ce–Ni bond length is 2.93 Å. There are a spread of Ce–Si bond distances ranging from 3.02–3.11 Å. In the twentieth Ce site, Ce is bonded to four Ni and eight Si atoms to form a mixture of edge and face-sharing CeSi8Ni4 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.10–3.12 Å. There are a spread of Ce–Si bond distances ranging from 3.11–3.17 Å. In the twenty-first Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.88 Å) and one longer (2.89 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 2.99–3.17 Å. In the twenty-second Ce site, Ce is bonded to six Ni and six Si atoms to form a mixture of edge and face-sharing CeSi6Ni6 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.13–3.20 Å. There are a spread of Ce–Si bond distances ranging from 3.07–3.17 Å. In the twenty-third Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Ce–Ni bond lengths are 2.88 Å. There are a spread of Ce–Si bond distances ranging from 2.99–3.16 Å. In the twenty-fourth Ce site, Ce is bonded in a 7-coordinate geometry to two Ni and five Si atoms. There are one shorter (2.82 Å) and one longer (2.89 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.01–3.15 Å. In the twenty-fifth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.96 Å) and one longer (2.97 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.00–3.58 Å. In the twenty-sixth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.92 Å) and one longer (2.93 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.03–3.16 Å. In the twenty-seventh Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.84 Å) and one longer (2.85 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.07–3.25 Å. In the twenty-eighth Ce site, Ce is bonded to four Ni and eight Si atoms to form a mixture of edge and face-sharing CeSi8Ni4 cuboctahedra. There are three shorter (3.12 Å) and one longer (3.13 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.13–3.19 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.39–2.43 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.36–2.40 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.37 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.37 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are one shorter (2.36 Å) and two longer (2.39 Å) Ni–Si bond lengths. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.36 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. All Ni–Si bond lengths are 2.42 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.41–2.43 Å. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.31–2.38 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.39–2.44 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.34–2.42 Å. In the twelfth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.35–2.43 Å. There are twenty-two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six Ce, two Ni, and one Si atom. The Si–Si bond length is 2.45 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Ce, two Ni, and one Si atom. The Si–Si bond length is 2.43 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Ce, two Ni, and one Si atom. The Si–Si bond length is 2.43 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to seven Ce, one Ni, and one Si atom. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Ce, one Ni, and one Si atom. In the ninth Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. In the tenth Si site, Si is bonded in a 9-coordinate geometry to six Ce, two Ni, and one Si atom. The Si–Si bond length is 2.45 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to seven Ce, one Ni, and one Si atom. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the fifteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the sixteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce, one Ni, and one Si atom. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the eighteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the nineteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the twentieth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the twenty-first Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. In the twenty-second Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr14Si11Ni6 by Materials Project

Pr14Ni6Si11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.96 Å. There are a spread of Pr–Si bond distances ranging from 3.08–3.29 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 3.00 Å. There are a spread of Pr–Si bond distances ranging from 3.12–3.18 Å. In the third Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.92 Å. There are a spread of Pr–Si bond distances ranging from 3.08–3.32 Å. In the fourth Pr site, Pr is bonded in a 7-coordinate geometry to two Ni and five Si atoms. There are one shorter (2.88 Å) and one longer (2.92 Å) Pr–Ni bond lengths. There are a spread of Pr–Si bond distances ranging from 3.11–3.21 Å. In the fifth Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.07 Å. There are a spread of Pr–Si bond distances ranging from 3.11–3.13 Å. In the sixth Pr site, Pr is bonded to six Ni and six Si atoms to form PrSi6Ni6 cuboctahedra that share edges with two equivalent PrSi8Ni4 cuboctahedra and faces with three PrSi6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.22–3.26 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.20 Å. In the seventh Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.08 Å. There are three shorter (3.12 Å) and three longer (3.13 Å) Pr–Si bond lengths. In the eighth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.93 Å. There are a spread of Pr–Si bond distances ranging from 3.09–3.34 Å. In the ninth Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 2.90 Å. There are a spread of Pr–Si bond distances ranging from 3.15–3.21 Å. In the tenth Pr site, Pr is bonded to six Ni and six Si atoms to form PrSi6Ni6 cuboctahedra that share edges with two equivalent PrSi8Ni4 cuboctahedra and faces with three PrSi6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.21–3.26 Å. There are a spread of Pr–Si bond distances ranging from 3.12–3.30 Å. In the eleventh Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Pr–Ni bond lengths. There are a spread of Pr–Si bond distances ranging from 3.13–3.24 Å. In the twelfth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.93 Å. There are a spread of Pr–Si bond distances ranging from 3.08–3.34 Å. In the thirteenth Pr site, Pr is bonded in a 6-coordinate geometry to two equivalent Ni and four Si atoms. There are one shorter (2.96 Å) and one longer (2.97 Å) Pr–Ni bond lengths. There are a spread of Pr–Si bond distances ranging from 2.99–3.31 Å. In the fourteenth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.98 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.23 Å. In the fifteenth Pr site, Pr is bonded to six Ni and six Si atoms to form PrSi6Ni6 cuboctahedra that share edges with two equivalent PrSi8Ni4 cuboctahedra and faces with three PrSi6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.21–3.26 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.30 Å. In the sixteenth Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 3.00 Å. There are a spread of Pr–Si bond distances ranging from 3.11–3.18 Å. In the seventeenth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.88 Å. There are four shorter (3.15 Å) and one longer (3.35 Å) Pr–Si bond lengths. In the eighteenth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.90 Å) and one longer (2.91 Å) Pr–Ni bond lengths. There are a spread of Pr–Si bond distances ranging from 3.08–3.33 Å. In the nineteenth Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 2.90 Å. There are a spread of Pr–Si bond distances ranging from 3.15–3.20 Å. In the twentieth Pr site, Pr is bonded in a 6-coordinate geometry to two equivalent Ni and four Si atoms. Both Pr–Ni bond lengths are 2.96 Å. There are a spread of Pr–Si bond distances ranging from 2.99–3.31 Å. In the twenty-first Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.88 Å. There are four shorter (3.15 Å) and one longer (3.35 Å) Pr–Si bond lengths. In the twenty-second Pr site, Pr is bonded in a 7-coordinate geometry to two Ni and five Si atoms. There are one shorter (2.88 Å) and one longer (2.91 Å) Pr–Ni bond lengths. There are a spread of Pr–Si bond distances ranging from 3.11–3.22 Å. In the twenty-third Pr site, Pr is bonded to four Ni and eight Si atoms to form a mixture of edge and face-sharing PrSi8Ni4 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.21–3.23 Å. There are a spread of Pr–Si bond distances ranging from 3.20–3.24 Å. In the twenty-fourth Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.05 Å. There are a spread of Pr–Si bond distances ranging from 3.04–3.32 Å. In the twenty-fifth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.95 Å. There are a spread of Pr–Si bond distances ranging from 3.06–3.28 Å. In the twenty-sixth Pr site, Pr is bonded to six Ni and six Si atoms to form PrSi6Ni6 cuboctahedra that share edges with two equivalent PrSi8Ni4 cuboctahedra and faces with three PrSi6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.20–3.27 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.20 Å. In the twenty-seventh Pr site, Pr is bonded to four Ni and eight Si atoms to form a mixture of edge and face-sharing PrSi8Ni4 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.21–3.23 Å. There are a spread of Pr–Si bond distances ranging from 3.19–3.22 Å. In the twenty-eighth Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.06 Å. There are a spread of Pr–Si bond distances ranging from 3.04–3.33 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.40–2.48 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.40–2.48 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are one shorter (2.45 Å) and two longer (2.50 Å) Ni–Si bond lengths. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are one shorter (2.40 Å) and two longer (2.47 Å) Ni–Si bond lengths. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.41 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are one shorter (2.39 Å) and two longer (2.47 Å) Ni–Si bond lengths. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.40 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.42 Å. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.36–2.47 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.36–2.47 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.39 Å. In the twelfth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are one shorter (2.46 Å) and two longer (2.50 Å) Ni–Si bond lengths. There are twenty-two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Ni atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Pr, two Ni, and one Si atom. The Si–Si bond length is 2.52 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Pr, two Ni, and one Si atom. The Si–Si bond length is 2.52 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to six Pr, two Ni, and one Si atom. The Si–Si bond length is 2.54 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to six Pr, two Ni, and one Si atom. The Si–Si bond length is 2.52 Å. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Ni atom. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms. In the fifteenth Si site, Si is bonded in a 8-coordinate geometry to seven Pr and one Ni atom. In the sixteenth Si site, Si is bonded in a 8-coordinate geometry to seven Pr and one Ni atom. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. In the eighteenth Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. In the nineteenth Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. In the twentieth Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. In the twenty-first Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms. In the twenty-second Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdAl6Si30(N15O)3 by Materials Project

NdAl6Si30(N15O)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nd is bonded in a 7-coordinate geometry to seven N atoms. There are a spread of Nd–N bond distances ranging from 2.37–2.70 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.78–1.85 Å. The Al–O bond length is 1.90 Å. In the second Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.91 Å. The Al–O bond length is 1.89 Å. In the third Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–1.88 Å. The Al–O bond length is 1.89 Å. In the fourth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.84–1.86 Å. In the fifth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.93 Å. In the sixth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–1.88 Å. There are thirty inequivalent Si sites. In the first Si site, Si is bonded to three N and one O atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.82 Å. In the second Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.74 Å. The Si–O bond length is 1.75 Å. In the third Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There is two shorter (1.72 Å) and one longer (1.79 Å) Si–N bond length. The Si–O bond length is 1.72 Å. In the fourth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There is two shorter (1.70 Å) and one longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.85 Å. In the fifth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.80 Å. In the sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There is two shorter (1.71 Å) and two longer (1.78 Å) Si–N bond length. In the seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.79 Å. In the eighth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with four AlN3O tetrahedra and corners with four SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.83 Å. In the ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.77 Å. In the tenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.78 Å. In the eleventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.80 Å. In the twelfth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.78 Å) Si–N bond length. In the thirteenth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Si–N bond length. In the fourteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.79 Å. In the fifteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. In the sixteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the seventeenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. In the eighteenth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. In the nineteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.84 Å. In the twentieth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.80 Å. In the twenty-first Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Si–N bond length. In the twenty-second Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. All Si–N bond lengths are 1.76 Å. In the twenty-third Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.81 Å. In the twenty-fourth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. In the twenty-fifth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. In the twenty-sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the twenty-seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.77 Å. In the twenty-eighth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.79 Å. In the twenty-ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. In the thirtieth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.82 Å. There are forty-five inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three Si atoms. In the second N site, N is bonded in a trigonal planar geometry to three Si atoms. In the third N site, N is bonded in a distorted trigonal planar geometry to one Nd and three Si atoms. In the fourth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the fifth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the sixth N site, N is bonded in a 4-coordinate geometry to one Nd, two Al, and one Si atom. In the seventh N site, N is bonded in a trigonal planar geometry to three Si atoms. In the eighth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the ninth N site, N is bonded in a trigonal non-coplanar geometry to one Al and two Si atoms. In the tenth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the eleventh N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the twelfth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirteenth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the fourteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fifteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the sixteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the seventeenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the eighteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the nineteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twentieth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-first N site, N is bonded in a 4-coordinate geometry to one Nd and three Si atoms. In the twenty-second N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-third N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-fifth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-sixth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-seventh N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-eighth N site, N is bonded in a distorted trigonal planar geometry to one Nd and three Si atoms. In the twenty-ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirtieth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirty-first N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirty-second N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirty-third N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirty-fourth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the thirty-fifth N site, N is bonded to one Nd, one Al, and two Si atoms to form NNdAlSi2 tetrahedra that share a cornercorner with one NNdAl2Si tetrahedra and a cornercorner with one NNdAlSi2 trigonal pyramid. In the thirty-sixth N site, N is bonded to one Nd, one Al, and two Si atoms to form dist

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAl6Si30(N15O)3 by Materials Project

YAl6Si30(N15O)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to seven N atoms. There are a spread of Y–N bond distances ranging from 2.31–2.68 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.79–1.84 Å. The Al–O bond length is 1.89 Å. In the second Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–1.88 Å. The Al–O bond length is 1.89 Å. In the third Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.92 Å. The Al–O bond length is 1.89 Å. In the fourth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.84–1.86 Å. In the fifth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.93 Å. In the sixth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.88 Å. There are thirty inequivalent Si sites. In the first Si site, Si is bonded to three N and one O atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.82 Å. In the second Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.74 Å. The Si–O bond length is 1.75 Å. In the third Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.79 Å. The Si–O bond length is 1.71 Å. In the fourth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There is two shorter (1.70 Å) and one longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.86 Å. In the fifth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.80 Å. In the sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.79 Å. In the eighth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with four AlN3O tetrahedra and corners with four SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.82 Å. In the ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.77 Å. In the tenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.79 Å. In the eleventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.79 Å. In the twelfth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.78 Å) Si–N bond length. In the thirteenth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Si–N bond length. In the fourteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.79 Å. In the fifteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. In the sixteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the seventeenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. In the eighteenth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. In the nineteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.84 Å. In the twentieth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.79 Å. In the twenty-first Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Si–N bond length. In the twenty-second Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Si–N bond length. In the twenty-third Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.81 Å. In the twenty-fourth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. In the twenty-fifth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the twenty-sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the twenty-seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.77 Å. In the twenty-eighth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.80 Å. In the twenty-ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.79 Å. In the thirtieth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.82 Å. There are forty-five inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the second N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the third N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fifth N site, N is bonded in a distorted trigonal planar geometry to one Y and three Si atoms. In the sixth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the seventh N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the eighth N site, N is bonded in a 4-coordinate geometry to one Y, two Al, and one Si atom. In the ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the tenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the eleventh N site, N is bonded in a trigonal non-coplanar geometry to one Al and two Si atoms. In the twelfth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fourteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fifteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the sixteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the seventeenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the eighteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the nineteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twentieth N site, N is bonded to one Y and three Si atoms to form distorted corner-sharing NYSi3 trigonal pyramids. In the twenty-first N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-second N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-third N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-fifth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-sixth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-seventh N site, N is bonded in a distorted trigonal planar geometry to one Y and three Si atoms. In the twenty-eighth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirtieth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirty-first N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirty-second N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the thirty-third N site, N is bonded to one Y, one Al, and two Si atoms to form NYAlSi2 tetrahedra that share a cornercorner with one NYAl2Si tetrahedra and corners with two NYAlSi2 trigonal pyramids. In the thirty-fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirty-fifth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the thirty-sixth N site, N is bonded to o

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Si51 by Materials Project

(Na)3Na4Si51 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of twelve sodium molecules and one Na4Si51 framework. In the Na4Si51 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.19–3.39 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.20–3.40 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.20–3.39 Å. There are twenty-seven inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three Na and four Si atoms. There are one shorter (2.37 Å) and three longer (2.39 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.39 Å. In the third Si site, Si is bonded in a 4-coordinate geometry to two Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.41 Å. In the fourth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.40 Å. In the fifth Si site, Si is bonded in a 4-coordinate geometry to two Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.41 Å. In the sixth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.40 Å. In the seventh Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.40 Å. In the eighth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.41 Å. In the ninth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.38 Å. In the tenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. Both Si–Si bond lengths are 2.37 Å. In the eleventh Si site, Si is bonded in a 4-coordinate geometry to two Na and four Si atoms. There are two shorter (2.37 Å) and one longer (2.38 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. All Si–Si bond lengths are 2.37 Å. In the thirteenth Si site, Si is bonded in a 4-coordinate geometry to two Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Si–Si bond lengths. In the fourteenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fifteenth Si site, Si is bonded in a tetrahedral geometry to four Si atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the sixteenth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Si–Si bond lengths. In the seventeenth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the eighteenth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the nineteenth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. The Si–Si bond length is 2.38 Å. In the twentieth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. The Si–Si bond length is 2.37 Å. In the twenty-first Si site, Si is bonded in a 7-coordinate geometry to three Na and four Si atoms. In the twenty-second Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. In the twenty-third Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. In the twenty-fourth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. The Si–Si bond length is 2.39 Å. In the twenty-fifth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. In the twenty-sixth Si site, Si is bonded in a 6-coordinate geometry to two Na and four Si atoms. The Si–Si bond length is 2.39 Å. In the twenty-seventh Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li22(Cu3Si2)7 by Materials Project

Li22(Cu3Si2)7 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are twenty-two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.56–2.76 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Cu+1.24+ and three Si+3.43- atoms. There are a spread of Li–Cu bond distances ranging from 2.53–2.57 Å. There are one shorter (2.58 Å) and two longer (2.62 Å) Li–Si bond lengths. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.71–2.88 Å. In the fourth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form a mixture of distorted edge and corner-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.79–2.88 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.70–3.06 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.76–2.82 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.74–3.06 Å. In the eighth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form a mixture of distorted edge, corner, and face-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.76–2.85 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.75–2.96 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.76–2.88 Å. In the eleventh Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.79–2.97 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.69–3.08 Å. In the thirteenth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form distorted corner-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.74–2.85 Å. In the fourteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.79–2.91 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.69–2.95 Å. In the sixteenth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form a mixture of distorted edge, corner, and face-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.81–2.92 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.77–2.97 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.67–2.82 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.74–2.97 Å. In the twentieth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two Cu+1.24+ and three Si+3.43- atoms. There are one shorter (2.52 Å) and one longer (2.55 Å) Li–Cu bond lengths. There are a spread of Li–Si bond distances ranging from 2.62–2.68 Å. In the twenty-first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.78–2.87 Å. In the twenty-second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.57–2.71 Å. There are twenty-one inequivalent Cu+1.24+ sites. In the first Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to one Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.32–2.38 Å. In the second Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.36–2.50 Å. In the third Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.43–2.50 Å. In the fourth Cu+1.24+ site, Cu+1.24+ is bonded in a 2-coordinate geometry to two Si+3.43- atoms. There are one shorter (2.36 Å) and one longer (2.42 Å) Cu–Si bond lengths. In the fifth Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.32–2.43 Å. In the sixth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to one Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.34–2.47 Å. In the seventh Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.35–2.47 Å. In the eighth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.32–2.49 Å. In the ninth Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.33–2.37 Å. In the tenth Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.34–2.49 Å. In the eleventh Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.31–2.51 Å. In the twelfth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to three Si+3.43- atoms. There are one shorter (2.37 Å) and two longer (2.43 Å) Cu–Si bond lengths. In the thirteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 2-coordinate geometry to two Si+3.43- atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Cu–Si bond lengths. In the fourteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.29–2.43 Å. In the fifteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.38–2.56 Å. In the sixteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to one Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.35–2.45 Å. In the seventeenth Cu+1.24+ site, Cu+1.24+ is bonded in a 2-coordinate geometry to two Si+3.43- atoms. There are one shorter (2.35 Å) and one longer (2.39 Å) Cu–Si bond lengths. In the eighteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to two Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.34–2.47 Å. In the nineteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are one shorter (2.36 Å) and two longer (2.44 Å) Cu–Si bond lengths. In the twentieth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.30–2.55 Å. In the twenty-first Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.35–2.48 Å. There are fourteen inequivalent Si+3.43- sites. In the first Si+3.43- site, Si+3.43- is bonded to six Li1+ and six Cu+1.24+ atoms to form SiLi6Cu6 cuboctahedra that share corners with four SiLi7Cu5 cuboctahedra and faces with seven SiLi7Cu4Si cuboctahedra. In the second Si+3.43- site, Si+3.43- is bonded in a 2-coordinate geometry to five Li1+, two Cu+1.24+, and three Si+3.43- atoms. There are a spread of Si–Si bond distances ranging from 2.65–2.71 Å. In the third Si+3.43- site, Si+3.43- is bonded in a 12-coordinate geometry to six Li1+, five Cu+1.24+, and one Si+3.43- atom. The Si–Si bond length is 2.73 Å. In the fourth Si+3.43- site, Si+3.43- is bonded to seven Li1+, four Cu+1.24+, and one Si+3.43- atom to form distorted SiLi7Cu4Si cuboctahedra that share corners with two SiLi6Cu6 cuboctahedra, edges with two equivalent SiLi7Cu4Si cuboctahedra, and faces with six SiLi6Cu6 cuboctahedra. The Si–Si bond length is 2.65 Å. In the fifth Si+3.43- site, Si+3.43- is bonded to six Li1+ and six Cu+1.24+ atoms to form distorted SiLi6Cu6 cuboctahedra that share corners with four SiLi7Cu4Si cuboctahedra, an edgeedge with one SiLi6Cu5Si cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra. In the sixth Si+3.43- site, Si+3.43- is bonded in a 2-coordinate geometry to three Li1+, two Cu+1.24+, and three Si+3.43- atoms. The Si–Si bond length is 2.74 Å. In the seventh Si+3.43- site, Si+3.43- is bonded to five Li1+, six Cu+1.24+, and one Si+3.43- atom to form distorted SiLi5Cu6Si cuboctahedra that share corners with three SiLi7Cu5 cuboctahedra, an edgeedge with one SiLi7Cu5 cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra. In the eighth Si+3.43- site, Si+3.43- is bonded to seven Li1+ and five Cu+1.24+ atoms to form distorted SiLi7Cu5 cuboctahedra that share corners with five SiLi6Cu6 cuboctahedra and faces with five SiLi7Cu5 cuboctahedra. In the ninth Si+3.43- site, Si+3.43- is bonded to six Li1+, five Cu+1.24+, and one Si+3.43- atom to form a mixture of distorted edge, corner, and face-sharing SiLi6Cu5Si cuboctahedra. In the tenth Si+3.43- site, Si+3.43- is bonded to seven Li1+ and five Cu+1.24+ atoms to form distorted SiLi7Cu5 cuboctahedra that share a cornercorner with one SiLi6Cu6 cuboctahedra, edges with two SiLi7Cu5 cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra. In the eleventh Si+3.43- site, Si+3.43- is bonded to eight Li1+ and four Cu+1.24+ atoms to form distorted SiLi8Cu4 cuboctahedra that share corners with two SiLi6Cu6 cuboctahedra, edges with two equivalent SiLi8Cu4 cuboctahedra, and faces with six SiLi6Cu6 cuboctahedra. In the twelfth Si+3.43- site, Si+3.43- is bonded in a 12-coordinate geometry to six Li1+, five Cu+1.24+, and one Si+3.43- atom. In the thirteenth Si+3.43- site, Si+3.43- is bonded in a 12-coordinate geometry to seven Li1+, four Cu+1.24+, and one Si+3.43- atom. In the fourteenth Si+3.43- site, Si+3.43- is bonded to seven Li1+ and five Cu+1.24+ atoms to form SiLi7Cu5 cuboctahedra that share corners with three SiLi6Cu6 cuboctahedra, an edgeedge with one SiLi7Cu5 cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al79(Fe13Si9)2 by Materials Project

Al79(Fe13Si9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are thirteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are a spread of Fe–Al bond distances ranging from 2.45–2.56 Å. All Fe–Si bond lengths are 2.28 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are a spread of Fe–Al bond distances ranging from 2.46–2.56 Å. There are a spread of Fe–Si bond distances ranging from 2.26–2.29 Å. In the third Fe site, Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are a spread of Fe–Al bond distances ranging from 2.41–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.28–2.31 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.46–2.63 Å. The Fe–Si bond length is 2.34 Å. In the fifth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.45–2.65 Å. The Fe–Si bond length is 2.34 Å. In the sixth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.40–2.64 Å. The Fe–Si bond length is 2.34 Å. In the seventh Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.45–2.64 Å. The Fe–Si bond length is 2.34 Å. In the eighth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.45–2.60 Å. The Fe–Si bond length is 2.34 Å. In the ninth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.40–2.66 Å. The Fe–Si bond length is 2.34 Å. In the tenth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.45–2.62 Å. The Fe–Si bond length is 2.34 Å. In the eleventh Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.45–2.65 Å. The Fe–Si bond length is 2.34 Å. In the twelfth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.40–2.65 Å. The Fe–Si bond length is 2.35 Å. In the thirteenth Fe site, Fe is bonded in a cuboctahedral geometry to twelve Al atoms. There are a spread of Fe–Al bond distances ranging from 2.63–2.71 Å. There are forty inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Fe and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.75 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to three Fe and six Al atoms. There are three shorter (2.66 Å) and three longer (2.73 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 3-coordinate geometry to three Fe and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.76 Å. In the fourth Al site, Al is bonded in a 5-coordinate geometry to three Fe, three Al, and two Si atoms. There are one shorter (2.75 Å) and one longer (2.95 Å) Al–Al bond lengths. There are one shorter (2.62 Å) and one longer (2.82 Å) Al–Si bond lengths. In the fifth Al site, Al is bonded in a 5-coordinate geometry to three Fe, two Al, and two Si atoms. The Al–Al bond length is 2.74 Å. There are one shorter (2.62 Å) and one longer (2.82 Å) Al–Si bond lengths. In the sixth Al site, Al is bonded in a 11-coordinate geometry to three Fe, two Al, and two Si atoms. The Al–Al bond length is 2.74 Å. There are one shorter (2.64 Å) and one longer (2.75 Å) Al–Si bond lengths. In the seventh Al site, Al is bonded in a 11-coordinate geometry to three Fe, three Al, and two Si atoms. There are one shorter (2.73 Å) and one longer (3.08 Å) Al–Al bond lengths. There are one shorter (2.61 Å) and one longer (2.81 Å) Al–Si bond lengths. In the eighth Al site, Al is bonded in a 5-coordinate geometry to three Fe, two Al, and two Si atoms. The Al–Al bond length is 2.75 Å. There are one shorter (2.63 Å) and one longer (2.81 Å) Al–Si bond lengths. In the ninth Al site, Al is bonded in a 11-coordinate geometry to three Fe, two Al, and two Si atoms. The Al–Al bond length is 2.86 Å. There are one shorter (2.66 Å) and one longer (2.74 Å) Al–Si bond lengths. In the tenth Al site, Al is bonded in a 11-coordinate geometry to three Fe, six Al, and two Si atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.02 Å. There are one shorter (2.64 Å) and one longer (2.79 Å) Al–Si bond lengths. In the eleventh Al site, Al is bonded in a 5-coordinate geometry to three Fe, two Al, and two Si atoms. The Al–Al bond length is 2.74 Å. There are one shorter (2.62 Å) and one longer (2.81 Å) Al–Si bond lengths. In the twelfth Al site, Al is bonded in a 5-coordinate geometry to three Fe, three Al, and two Si atoms. The Al–Al bond length is 2.74 Å. There are one shorter (2.63 Å) and one longer (2.79 Å) Al–Si bond lengths. In the thirteenth Al site, Al is bonded in a 4-coordinate geometry to three Fe, four Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.61–2.87 Å. The Al–Si bond length is 2.79 Å. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to three Fe, four Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.61–2.87 Å. The Al–Si bond length is 2.78 Å. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and one Si atom. There are one shorter (2.79 Å) and one longer (2.83 Å) Al–Al bond lengths. The Al–Si bond length is 2.75 Å. In the sixteenth Al site, Al is bonded in a 4-coordinate geometry to three Fe, three Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.61–2.87 Å. The Al–Si bond length is 2.79 Å. In the seventeenth Al site, Al is bonded in a 12-coordinate geometry to three Fe, eight Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.61–2.83 Å. The Al–Si bond length is 2.79 Å. In the eighteenth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and one Si atom. There are one shorter (2.79 Å) and one longer (2.85 Å) Al–Al bond lengths. The Al–Si bond length is 2.73 Å. In the nineteenth Al site, Al is bonded in a 4-coordinate geometry to three Fe, five Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.61–2.86 Å. The Al–Si bond length is 2.75 Å. In the twentieth Al site, Al is bonded in a 12-coordinate geometry to three Fe, three Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.62–2.85 Å. The Al–Si bond length is 2.78 Å. In the twenty-first Al site, Al is bonded in a 12-coordinate geometry to two Fe, three Al, and one Si atom. There are one shorter (2.80 Å) and one longer (2.85 Å) Al–Al bond lengths. The Al–Si bond length is 2.76 Å. In the twenty-second Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are two shorter (2.67 Å) and one longer (2.94 Å) Al–Al bond lengths. There are one shorter (2.66 Å) and two longer (2.74 Å) Al–Si bond lengths. In the twenty-third Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.93 Å. There are a spread of Al–Si bond distances ranging from 2.65–2.74 Å. In the twenty-fourth Al site, Al is bonded in a 12-coordinate geometry to two Fe, three Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.08 Å. There are one shorter (2.62 Å) and two longer (2.71 Å) Al–Si bond lengths. In the twenty-fifth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are one shorter (2.67 Å) and one longer (2.94 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.64–2.75 Å. In the twenty-sixth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are one shorter (2.66 Å) and one longer (2.93 Å) Al–Al bond lengths. There are one shorter (2.65 Å) and two longer (2.74 Å) Al–Si bond lengths. In the twenty-seventh Al site, Al is bonded in a 2-coordinate geometry to two Fe, two Al, and three Si atoms. There are one shorter (2.77 Å) and one longer (2.89 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.62–2.72 Å. In the twenty-eighth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. The Al–Al bond length is 2.94 Å. There are a spread of Al–Si bond distances ranging from 2.65–2.75 Å. In the twenty-ninth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. The Al–Al bond length is 2.94 Å. There are a spread of Al–Si bond distances ranging from 2.64–2.75 Å. In the thirtieth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and three Si atoms. There are one shorter (2.80 Å) and one longer (2.88 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.61–2.72 Å. In the thirty-first Al site, Al is bonded in a cuboctahedral geometry to twelve Al atoms. In the thirty-second Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. There are one shorter (2.65 Å) and one longer (2.66 Å) Al–Al bond lengths. The Al–Si bond length is 2.80 Å. In the thirty-third Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. Both Al–Al bond lengths are 2.66 Å. The Al–Si bond length is 2.81 Å. In the thirty-fourth Al site, Al is bonded in a 3-coordinate geometry to three Fe, seven Al, and one Si atom. There are one shorter (2.64 Å) and one longer (2.65 Å) Al–Al bond lengths. The Al–Si bond length is 2.87 Å. In the thirty-fifth Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. The Al–Al bond length is 2.66 Å. The Al–Si bond length is 2.81 Å. In the thirty-sixth Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. The Al–Al bond length is 2.63 Å. The Al–Si bond length is 2.81 Å. In the thirty-seventh Al site, Al is bonded in a 3-coordinate geometry to three Fe, six Al, and one Si atom. The Al–Al bond length is 2.67 Å. The Al–Si bond length is 2.86 Å. In the thirty-eighth Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. The Al–Si bond length is 2.80 Å. In the thirty-ninth Al site, Al is bonded in a 4-coordinate geometry to three Fe, five Al, and one Si atom. The Al–Si bond length is 2.82 Å. In the fortieth Al site, Al is bonded in a 10-coordinate geometry to three Fe, six Al, and one Si atom. The Al–Si bond length is 2.85 Å. There are nine inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.48 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. In the third Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.45 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.48 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. In the sixth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.47 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.49 Å. In the eighth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven

36 MATERIALS SCIENCE↗