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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Bi aliovalent substitution in Li 7 La 3 Zr 2 O 12 garnets: Structural and ionic conductivity effects

We report on the synthesis of cubic-phase garnet-type solid-state electrolytes based on Bi-doped Li 7 La 3 Zr 2 O 12 (LLZO). Bi aliovalent substitution of Zr in LLZO utilizing the Pechini processing method is employed to synthesize Li 7-x La 3 Zr 2-x Bi x O 12 compounds. A strong dependence of the ionic conductivity on Bi content is observed, and under our synthesis and sintering conditions, a >100-fold increase over the un-doped sample is observed for x=0.75. Cubic-phase Li 6 La 3 Zr 1 BiO 12 compounds are generated upon annealing in air in the temperature range 650 °C-900 °C. In contrast, in the absence of Bi, the cubic garnet phase of Li 7 La 3 Zr 2 O 12 is not formed below 700 °C and a transformation to the tetragonal phase is observed at similar to 900 °C for this un-doped compound. The role of Bi in lowering the formation temperature of the garnet cubic phase and in the ionic conductivity improvements is investigated in this work. We ascribe the effect of Bi-doping on ionic conductivity increments to changes in Li + -site occupancy and lattice parameters and the reduction in the formation temperature for the cubic-phase formation to rate enhancements of the solid-state reaction. To identify the site occupancy of Bi in the garnet structure, we employ synchrotron extended x-ray absorption fine structure spectroscopy. Our results indicate that Bi additions occupy the Zr-type sites exclusively, to within the accuracy of the measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Electronic, magnetic, and structural properties of CoVMnSb: Ab initio study

We present computational results on electronic, magnetic, and structural properties of CoVMnSb, a quaternary Heusler alloy. Our calculations indicate that this material may crystallize in two energetically close structural phases: inverted and regular cubic. The inverted cubic phase is the ground state, with ferrimagnetic alignment, and around 80% spin polarization. Despite having a relatively large bandgap in the minority-spin channel close to the Fermi level, this phase does not undergo a half-metallic transition under pressure. This is explained by the “pinning” of the Fermi level at the minority-spin states at the Γ point. At the same time, the regular cubic phase is half-metallic and retains its perfect spin polarization under a wide range of mechanical strain. Transition to a regular cubic phase may be attained by applying uniform pressure (but not biaxial strain). In practice, this pressure may be realized by an atomic substitution of non-magnetic atoms (Sb) with another non-magnetic atom (Si) of a smaller radius. Our calculations indicate that 25% substitution of Sb with Si results in a half-metallic regular cubic phase being the ground state. In addition, CoVMnSb0.5Si0.5 retains its half-metallic properties under a considerable range of mechanical pressure, as well as exhibits thermodynamic stability, thus making this alloy attractive for potential spintronic applications. We hope that the presented results will stimulate experimental efforts to synthesize this compound.

Physics↗
DOE OSTI2020

Materials Data on LiMgSnPt by Materials Project

LiMgPtSn is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Sn atoms. All Li–Mg bond lengths are 2.81 Å. All Li–Sn bond lengths are 2.81 Å. Mg is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pt atoms. All Mg–Pt bond lengths are 2.81 Å. Pt is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Sn atoms. All Pt–Sn bond lengths are 2.81 Å. Sn is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6O11 by Materials Project

Tb6O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Tb+3.67+ sites. In the first Tb+3.67+ site, Tb+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.57 Å. In the second Tb+3.67+ site, Tb+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.38 Å. In the third Tb+3.67+ site, Tb+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.45 Å. In the fourth Tb+3.67+ site, Tb+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.51 Å. In the fifth Tb+3.67+ site, Tb+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.43 Å. In the sixth Tb+3.67+ site, Tb+3.67+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share a cornercorner with one TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, an edgeedge with one TbO6 octahedra, and an edgeedge with one TbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Tb–O bond distances ranging from 2.29–2.40 Å. In the seventh Tb+3.67+ site, Tb+3.67+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share a cornercorner with one TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, an edgeedge with one TbO6 octahedra, and edges with three TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Tb–O bond distances ranging from 2.24–2.47 Å. In the eighth Tb+3.67+ site, Tb+3.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.73 Å. In the ninth Tb+3.67+ site, Tb+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.51 Å. In the tenth Tb+3.67+ site, Tb+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.43 Å. In the eleventh Tb+3.67+ site, Tb+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.49 Å. In the twelfth Tb+3.67+ site, Tb+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TbO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.24–2.33 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Tb+3.67+ atoms. In the fourth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Tb+3.67+ atoms. In the tenth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Tb+3.67+ atoms. In the fourteenth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the twenty-first O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y10H21 by Materials Project

Y10H21 is alpha bismuth trifluoride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a distorted body-centered cubic geometry to nine H atoms. There are a spread of Y–H bond distances ranging from 2.25–2.59 Å. In the second Y site, Y is bonded in a body-centered cubic geometry to eight H atoms. There are one shorter (2.20 Å) and seven longer (2.26 Å) Y–H bond lengths. In the third Y site, Y is bonded in a distorted body-centered cubic geometry to nine H atoms. There are a spread of Y–H bond distances ranging from 2.21–2.58 Å. In the fourth Y site, Y is bonded in a body-centered cubic geometry to eight H atoms. There are a spread of Y–H bond distances ranging from 2.20–2.27 Å. In the fifth Y site, Y is bonded in a distorted body-centered cubic geometry to nine H atoms. There are a spread of Y–H bond distances ranging from 2.26–2.58 Å. There are eleven inequivalent H sites. In the first H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with two equivalent HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the second H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with three equivalent HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the third H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with two equivalent HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the fourth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share a cornercorner with one HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the fifth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with sixteen HY4 tetrahedra, edges with six HY4 tetrahedra, and a faceface with one HY6 octahedra. In the sixth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share a cornercorner with one HY6 octahedra, corners with sixteen HY4 tetrahedra, edges with six HY4 tetrahedra, and a faceface with one HY6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the seventh H site, H is bonded to four Y atoms to form HY4 tetrahedra that share a cornercorner with one HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the eighth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with two equivalent HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the ninth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with sixteen HY4 tetrahedra, edges with six HY4 tetrahedra, and a faceface with one HY6 octahedra. In the tenth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with sixteen HY4 tetrahedra, edges with six HY4 tetrahedra, and a faceface with one HY6 octahedra. In the eleventh H site, H is bonded to six Y atoms to form a mixture of corner and face-sharing HY6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Zr2O7 by Materials Project

Sm2Zr2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with four ZrO6 octahedra, edges with two equivalent ZrO6 octahedra, and edges with two equivalent ZrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Sm–O bond distances ranging from 2.27–2.52 Å. In the second Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.90 Å. In the third Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.63 Å. In the fourth Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with two equivalent ZrO7 pentagonal bipyramids, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are two shorter (2.35 Å) and four longer (2.43 Å) Sm–O bond lengths. In the fifth Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.62 Å. In the sixth Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.62 Å. In the seventh Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.59 Å. There are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with five ZrO6 octahedra, a cornercorner with one SmO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Zr–O bond distances ranging from 2.08–2.15 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with five ZrO6 octahedra and a cornercorner with one SmO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Zr–O bond distances ranging from 2.10–2.16 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent SmO6 octahedra, corners with four ZrO6 octahedra, corners with two equivalent ZrO7 pentagonal bipyramids, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–67°. There are two shorter (2.03 Å) and four longer (2.13 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one SmO6 octahedra, corners with two equivalent ZrO6 octahedra, edges with two equivalent ZrO6 octahedra, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Zr–O bond distances ranging from 2.07–2.42 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two equivalent SmO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.08 Å) and four longer (2.19 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Zr–O bond distances ranging from 2.11–2.13 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are two shorter (2.11 Å) and four longer (2.12 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.11 Å) and four longer (2.12 Å) Zr–O bond lengths. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sm3+ and two Zr4+ atoms to form distorted OSm2Zr2 tetrahedra that share corners with six OSm2Zr2 tetrahedra and edges with four OSmZr3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sm3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded to three Sm3+ and one Zr4+ atom to form OSm3Zr tetrahedra that share corners with nine OSm2Zr2 tetrahedra and edges with three OSm3Zr tetrahedra. In the sixth O2- site, O2- is bonded to one Sm3+ and three Zr4+ atoms to form distorted OSmZr3 tetrahedra that share corners with six OSm4 tetrahedra and edges with three OSm2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sm3+ and two equivalent Zr4+ atoms. In the eighth O2- site, O2- is bonded to two Sm3+ and two Zr4+ atoms to form distorted OSm2Zr2 tetrahedra that share corners with seven OSmZr3 tetrahedra and edges with three OSm2Zr2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Zr4+ atoms. In the tenth O2- site, O2- is bonded to three Sm3+ and one Zr4+ atom to form OSm3Zr tetrahedra that share corners with ten OSm2Zr2 tetrahedra and edges with four OSm3Zr tetrahedra. In the eleventh O2- site, O2- is bonded to three Sm3+ and one Zr4+ atom to form OSm3Zr tetrahedra that share corners with eight OSm3Zr tetrahedra and edges with three OSm2Zr2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Zr4+ atoms. In the thirteenth O2- site, O2- is bonded to three Sm3+ and one Zr4+ atom to form OSm3Zr tetrahedra that share corners with nine OSmZr3 tetrahedra and edges with three OSm2Zr2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Sm3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Zr2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two Zr4+ atoms. In the sixteenth O2- site, O2- is bonded to two Sm3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Zr2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Sm3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Zr2 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the nineteenth O2- site, O2- is bonded to two equivalent Sm3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Zr2 tetrahedra. In the twentieth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce14Y18O55 by Materials Project

Ce14Y18O55 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Ce sites. In the first Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, edges with two YO6 octahedra, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ce–O bond distances ranging from 2.22–2.48 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.48 Å. In the third Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share corners with two YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two YO7 hexagonal pyramids, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Ce–O bond distances ranging from 2.24–2.44 Å. In the fourth Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.25–2.41 Å. In the fifth Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one YO6 octahedra, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ce–O bond distances ranging from 2.27–2.47 Å. In the sixth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.22–2.59 Å. In the seventh Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.25–2.42 Å. In the eighth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.49 Å. In the ninth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, corners with three YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one YO7 pentagonal bipyramid, and edges with two CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ce–O bond distances ranging from 2.20–2.37 Å. In the tenth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.70 Å. In the eleventh Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.25–2.45 Å. In the twelfth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.46 Å. In the thirteenth Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ce–O bond distances ranging from 2.23–2.40 Å. In the fourteenth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share corners with three YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, and an edgeedge with one YO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Ce–O bond distances ranging from 2.22–2.35 Å. There are eighteen inequivalent Y sites. In the first Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Y–O bond distances ranging from 2.22–2.41 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.27–2.52 Å. In the third Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, edges with two YO7 hexagonal pyramids, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Y–O bond distances ranging from 2.27–2.58 Å. In the fourth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, edges with two YO7 hexagonal pyramids, an edgeedge with one CeO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Y–O bond distances ranging from 2.25–2.45 Å. In the fifth Y site, Y is bonded to six O atoms to form YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, an edgeedge with one YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Y–O bond distances ranging from 2.22–2.34 Å. In the sixth Y site, Y is bonded to seven O atoms to form distorted YO7 hexagonal pyramids that share corners with two YO6 octahedra, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Y–O bond distances ranging from 2.28–2.45 Å. In the seventh Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, and edges with two YO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Y–O bond distances ranging from 2.23–2.34 Å. In the eighth Y site, Y is bonded to seven O atoms to form distorted YO7 hexagonal pyramids that share a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.27–2.44 Å. In the ninth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, corners with two YO7 pentagonal bipyramids, and an edgeedge with one YO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the tenth Y site, Y is bonded to seven O atoms to form distorted YO7 hexagonal pyramids that share corners with two YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, and an edgeedge with one CeO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Y–O bond distances ranging from 2.25–2.42 Å. In the eleventh Y site, Y is bonded to seven O atoms to form distorted YO7 hexagonal pyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one YO6 octahedra, and edges with two CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.27–2.55 Å. In the twelfth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one YO6 octahedra, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. In the thirteenth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Y–O bond distances ranging from 2.24–2.37 Å. In the fourteenth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, corners with two YO7 pentagonal bipyramids, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one YO6 octahedra, an edgeedge with one YO7 pentagonal bipyramid, and edges with two CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.24–2.32 Å. In the fifteenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, edges with three YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.28–2.45 Å. In the sixteenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Y–O bond distances ra

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe13Ge3 by Materials Project

Fe13Ge3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to five Fe and three Ge atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.50 Å. All Fe–Ge bond lengths are 2.49 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to ten Fe and four Ge atoms. Both Fe–Fe bond lengths are 2.86 Å. All Fe–Ge bond lengths are 2.87 Å. In the third Fe site, Fe is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms. All Fe–Fe bond lengths are 2.87 Å. In the fourth Fe site, Fe is bonded in a 8-coordinate geometry to ten Fe and four Ge atoms. There are two shorter (2.86 Å) and two longer (2.87 Å) Fe–Ge bond lengths. In the fifth Fe site, Fe is bonded in a 8-coordinate geometry to ten Fe and four Ge atoms. There are two shorter (2.86 Å) and two longer (2.87 Å) Fe–Ge bond lengths. In the sixth Fe site, Fe is bonded in a 8-coordinate geometry to eight equivalent Fe and six Ge atoms. There are two shorter (2.86 Å) and four longer (2.87 Å) Fe–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms. In the third Ge site, Ge is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNi by Materials Project

NiTi is alpha iridium vanadium-like structured and crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.50–2.83 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.44–2.89 Å. In the third Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.51–2.81 Å. In the fourth Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.51–2.76 Å. In the fifth Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.50–2.71 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti atoms. In the second Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti atoms. In the third Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti atoms. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti atoms. In the fifth Ni site, Ni is bonded in a distorted body-centered cubic geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnGaNi2 by Materials Project

Ni2MnGa is alpha iridium vanadium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 8-coordinate geometry to eight Ni and three equivalent Ga atoms. There are four shorter (2.48 Å) and four longer (2.51 Å) Mn–Ni bond lengths. There are one shorter (2.70 Å) and two longer (2.76 Å) Mn–Ga bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Ni and three Ga atoms. There are a spread of Mn–Ni bond distances ranging from 2.48–2.51 Å. There are a spread of Mn–Ga bond distances ranging from 2.78–2.95 Å. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Ni and two equivalent Ga atoms. All Mn–Ni bond lengths are 2.49 Å. Both Mn–Ga bond lengths are 2.76 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are two shorter (2.48 Å) and two longer (2.51 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.48–2.51 Å. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. All Ni–Ga bond lengths are 2.49 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to five Mn and eight Ni atoms. In the second Ga site, Ga is bonded in a 8-coordinate geometry to eight Ni atoms. In the third Ga site, Ga is bonded to four Mn and eight Ni atoms to form a mixture of distorted corner and edge-sharing GaMn4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2U3O10 by Materials Project

U3Ce2O10 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent U+4.67+ sites. In the first U+4.67+ site, U+4.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.35 Å. In the second U+4.67+ site, U+4.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.29–2.36 Å. In the third U+4.67+ site, U+4.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.35 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.41 Å. In the second Ce3+ site, Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.41 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two U+4.67+ and two Ce3+ atoms to form OCe2U2 tetrahedra that share corners with sixteen OCeU3 tetrahedra and edges with six OCe2U2 tetrahedra. In the second O2- site, O2- is bonded to two U+4.67+ and two Ce3+ atoms to form OCe2U2 tetrahedra that share corners with sixteen OCeU3 tetrahedra and edges with six OCe2U2 tetrahedra. In the third O2- site, O2- is bonded to three U+4.67+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra. In the fourth O2- site, O2- is bonded to three U+4.67+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra. In the fifth O2- site, O2- is bonded to two U+4.67+ and two Ce3+ atoms to form a mixture of edge and corner-sharing OCe2U2 tetrahedra. In the sixth O2- site, O2- is bonded to two U+4.67+ and two Ce3+ atoms to form a mixture of edge and corner-sharing OCe2U2 tetrahedra. In the seventh O2- site, O2- is bonded to two U+4.67+ and two Ce3+ atoms to form a mixture of edge and corner-sharing OCe2U2 tetrahedra. In the eighth O2- site, O2- is bonded to two U+4.67+ and two Ce3+ atoms to form a mixture of edge and corner-sharing OCe2U2 tetrahedra. In the ninth O2- site, O2- is bonded to three U+4.67+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra. In the tenth O2- site, O2- is bonded to three U+4.67+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3U2O10 by Materials Project

U2Y3O10 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent U+5.50+ sites. In the first U+5.50+ site, U+5.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.16–2.41 Å. In the second U+5.50+ site, U+5.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.16–2.41 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.38 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.37 Å) and two longer (2.38 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.39 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one U+5.50+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3U tetrahedra. In the second O2- site, O2- is bonded to one U+5.50+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3U tetrahedra. In the third O2- site, O2- is bonded to one U+5.50+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3U tetrahedra. In the fourth O2- site, O2- is bonded to two U+5.50+ and two Y3+ atoms to form a mixture of corner and edge-sharing OY2U2 tetrahedra. In the fifth O2- site, O2- is bonded to one U+5.50+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3U tetrahedra. In the sixth O2- site, O2- is bonded to two U+5.50+ and two Y3+ atoms to form a mixture of corner and edge-sharing OY2U2 tetrahedra. In the seventh O2- site, O2- is bonded to two U+5.50+ and two Y3+ atoms to form a mixture of corner and edge-sharing OY2U2 tetrahedra. In the eighth O2- site, O2- is bonded to two U+5.50+ and two Y3+ atoms to form a mixture of corner and edge-sharing OY2U2 tetrahedra. In the ninth O2- site, O2- is bonded to two U+5.50+ and two Y3+ atoms to form a mixture of corner and edge-sharing OY2U2 tetrahedra. In the tenth O2- site, O2- is bonded to two U+5.50+ and two Y3+ atoms to form a mixture of corner and edge-sharing OY2U2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th10N9F13 by Materials Project

Th10N9F13 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are six inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to four N3- and four F1- atoms. There are two shorter (2.34 Å) and two longer (2.36 Å) Th–N bond lengths. There are two shorter (2.68 Å) and two longer (2.69 Å) Th–F bond lengths. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to four N3- and four F1- atoms. All Th–N bond lengths are 2.35 Å. All Th–F bond lengths are 2.68 Å. In the third Th4+ site, Th4+ is bonded in a 8-coordinate geometry to two equivalent N3- and eleven F1- atoms. Both Th–N bond lengths are 2.41 Å. There are a spread of Th–F bond distances ranging from 2.41–2.88 Å. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to four N3- and four F1- atoms. There are two shorter (2.34 Å) and two longer (2.36 Å) Th–N bond lengths. There are two shorter (2.63 Å) and two longer (2.71 Å) Th–F bond lengths. In the fifth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to four N3- and four F1- atoms. All Th–N bond lengths are 2.35 Å. There are two shorter (2.68 Å) and two longer (2.69 Å) Th–F bond lengths. In the sixth Th4+ site, Th4+ is bonded in a 8-coordinate geometry to two equivalent N3- and eleven F1- atoms. Both Th–N bond lengths are 2.41 Å. There are a spread of Th–F bond distances ranging from 2.41–2.88 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to four Th4+ atoms to form distorted NTh4 tetrahedra that share corners with two equivalent FTh4F2 tetrahedra, corners with four equivalent NTh4 tetrahedra, an edgeedge with one FTh4F2 tetrahedra, and edges with four equivalent NTh4 tetrahedra. In the second N3- site, N3- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing NTh4 tetrahedra. In the third N3- site, N3- is bonded to four Th4+ atoms to form distorted NTh4 tetrahedra that share corners with four equivalent NTh4 tetrahedra, corners with four equivalent FTh4F2 tetrahedra, and edges with four equivalent NTh4 tetrahedra. In the fourth N3- site, N3- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing NTh4 tetrahedra. In the fifth N3- site, N3- is bonded in a distorted body-centered cubic geometry to four Th4+ and four F1- atoms. All N–F bond lengths are 2.53 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Th4+ and two equivalent F1- atoms. Both F–F bond lengths are 2.55 Å. In the second F1- site, F1- is bonded to four Th4+ and two equivalent F1- atoms to form distorted FTh4F2 tetrahedra that share corners with six NTh4 tetrahedra, corners with six FTh4F2 tetrahedra, an edgeedge with one NTh4 tetrahedra, edges with two equivalent FTh4F2 tetrahedra, and a faceface with one FTh4F4 tetrahedra. Both F–F bond lengths are 2.47 Å. In the third F1- site, F1- is bonded to four Th4+ and four F1- atoms to form FTh4F4 tetrahedra that share corners with eight equivalent FTh4F2 tetrahedra, edges with four equivalent FTh4F4 tetrahedra, and faces with two equivalent FTh4F2 tetrahedra. All F–F bond lengths are 2.53 Å. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Th4+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to four Th4+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to five Th4+, two equivalent N3-, and six F1- atoms. There are two shorter (2.47 Å) and two longer (2.55 Å) F–F bond lengths. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to four Th4+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to five Th4+, two equivalent N3-, and six F1- atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMgSnAu by Materials Project

LiMgAuSn is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Sn atoms. All Li–Mg bond lengths are 2.91 Å. All Li–Sn bond lengths are 2.91 Å. Mg is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Au atoms. All Mg–Au bond lengths are 2.91 Å. Au is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Sn atoms. All Au–Sn bond lengths are 2.91 Å. Sn is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThU8O18 by Materials Project

U8ThO18 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.36 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.37 Å. In the third U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.37 Å. In the fourth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.37 Å. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.40 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the second O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to three U4+ and one Th4+ atom to form a mixture of edge and corner-sharing OThU3 tetrahedra. In the fourth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fifth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the sixth O2- site, O2- is bonded to three U4+ and one Th4+ atom to form a mixture of edge and corner-sharing OThU3 tetrahedra. In the seventh O2- site, O2- is bonded to three U4+ and one Th4+ atom to form a mixture of edge and corner-sharing OThU3 tetrahedra. In the eighth O2- site, O2- is bonded to three U4+ and one Th4+ atom to form OThU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OThU3 tetrahedra. In the ninth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3ZrF8 by Materials Project

Na3ZrF8 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Na–F bond lengths are 2.42 Å. In the second Na site, Na is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Na–F bond lengths are 2.41 Å. In the third Na site, Na is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Na–F bond lengths are 2.41 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Zr–F bond lengths are 2.16 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Zr–F bond lengths are 2.16 Å. F is bonded to three Na and one Zr atom to form a mixture of edge and corner-sharing FNa3Zr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6O11 by Materials Project

Pr6O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Pr+3.67+ sites. In the first Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.57 Å. In the second Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.60 Å. In the third Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.61 Å. In the fourth Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.71 Å. In the fifth Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.60 Å. In the sixth Pr+3.67+ site, Pr+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.48 Å. In the seventh Pr+3.67+ site, Pr+3.67+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share a cornercorner with one PrO7 hexagonal pyramid, a cornercorner with one PrO6 octahedra, edges with two PrO7 hexagonal pyramids, an edgeedge with one PrO6 octahedra, and edges with two equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Pr–O bond distances ranging from 2.40–2.55 Å. In the eighth Pr+3.67+ site, Pr+3.67+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share a cornercorner with one PrO6 octahedra, a cornercorner with one PrO7 pentagonal bipyramid, an edgeedge with one PrO7 hexagonal pyramid, an edgeedge with one PrO6 octahedra, and an edgeedge with one PrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Pr–O bond distances ranging from 2.40–2.49 Å. In the ninth Pr+3.67+ site, Pr+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.51 Å. In the tenth Pr+3.67+ site, Pr+3.67+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share a cornercorner with one PrO6 octahedra, an edgeedge with one PrO7 hexagonal pyramid, an edgeedge with one PrO6 octahedra, and an edgeedge with one PrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Pr–O bond distances ranging from 2.40–2.54 Å. In the eleventh Pr+3.67+ site, Pr+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.53 Å. In the twelfth Pr+3.67+ site, Pr+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PrO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.36–2.40 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the twenty-first O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Np by Materials Project

Mg3Np is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six Np atoms. All Mg–Mg bond lengths are 3.17 Å. There are two shorter (3.66 Å) and four longer (3.67 Å) Mg–Np bond lengths. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four Mg and four Np atoms. Both Mg–Mg bond lengths are 3.17 Å. All Mg–Np bond lengths are 3.17 Å. In the third Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six Np atoms. There are two shorter (3.66 Å) and four longer (3.67 Å) Mg–Np bond lengths. There are two inequivalent Np sites. In the first Np site, Np is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms. In the second Np site, Np is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗