Search NASA⌕ Search

SEARCH · Search NASA

Results for “Body”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Yb9Y3Al20O48 by Materials Project

Yb9Y3Al20O48 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.36–2.49 Å. In the second Yb3+ site, Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.35–2.50 Å. In the third Yb3+ site, Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.47 Å. In the fourth Yb3+ site, Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.47 Å. In the fifth Yb3+ site, Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.36–2.47 Å. In the sixth Yb3+ site, Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.36–2.47 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.47 Å. In the second Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.46 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There is three shorter (1.78 Å) and one longer (1.79 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. All Al–O bond lengths are 1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Al–O bond lengths are 1.78 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. All Al–O bond lengths are 1.78 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Al–O bond lengths are 1.78 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There is one shorter (1.77 Å) and three longer (1.78 Å) Al–O bond length. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.95 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.95 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.95 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.94 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6OF11 by Materials Project

Mn6OF11 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are nine inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.18–2.37 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to two equivalent O2- and six F1- atoms. Both Mn–O bond lengths are 2.20 Å. There are a spread of Mn–F bond distances ranging from 2.21–2.34 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded in a 8-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.08–2.30 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.23–2.34 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.22–2.36 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.25–2.32 Å. In the seventh Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.14–2.42 Å. In the eighth Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.17–2.38 Å. In the ninth Mn+2.17+ site, Mn+2.17+ is bonded in a distorted body-centered cubic geometry to two equivalent O2- and six F1- atoms. Both Mn–O bond lengths are 1.88 Å. There are a spread of Mn–F bond distances ranging from 2.17–2.52 Å. O2- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to four Mn+2.17+ atoms. In the second F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of distorted corner and edge-sharing FMn4 tetrahedra. In the third F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of corner and edge-sharing FMn4 tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of corner and edge-sharing FMn4 tetrahedra. In the sixth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of corner and edge-sharing FMn4 tetrahedra. In the seventh F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of corner and edge-sharing FMn4 tetrahedra. In the eighth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of corner and edge-sharing FMn4 tetrahedra. In the ninth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of corner and edge-sharing FMn4 tetrahedra. In the tenth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of corner and edge-sharing FMn4 tetrahedra. In the eleventh F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of corner and edge-sharing FMn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb by Materials Project

Rb crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted body-centered cubic geometry to eight Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.76–5.10 Å. In the second Rb site, Rb is bonded in a distorted body-centered cubic geometry to eight Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.76–5.08 Å. In the third Rb site, Rb is bonded in a body-centered cubic geometry to eight Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.79–5.07 Å. In the fourth Rb site, Rb is bonded in a body-centered cubic geometry to eight Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.77–5.09 Å. In the fifth Rb site, Rb is bonded in a body-centered cubic geometry to eight Rb atoms. There are one shorter (4.83 Å) and one longer (4.84 Å) Rb–Rb bond lengths. In the sixth Rb site, Rb is bonded in a body-centered cubic geometry to eight Rb atoms. There are one shorter (4.79 Å) and one longer (5.07 Å) Rb–Rb bond lengths. In the seventh Rb site, Rb is bonded in a body-centered cubic geometry to eight Rb atoms. There are one shorter (4.77 Å) and one longer (4.94 Å) Rb–Rb bond lengths. In the eighth Rb site, Rb is bonded in a body-centered cubic geometry to eight Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2CdPd3 by Materials Project

Yb2Pd3Cd is Heusler-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a body-centered cubic geometry to eight Pd atoms. There are two shorter (2.89 Å) and six longer (2.93 Å) Yb–Pd bond lengths. In the second Yb site, Yb is bonded in a distorted body-centered cubic geometry to eight Pd atoms. There are a spread of Yb–Pd bond distances ranging from 2.83–3.09 Å. In the third Yb site, Yb is bonded in a body-centered cubic geometry to eight Pd atoms. There are two shorter (2.95 Å) and six longer (2.96 Å) Yb–Pd bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Yb and four equivalent Cd atoms. There are one shorter (2.86 Å) and three longer (2.96 Å) Pd–Cd bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to seven Yb and one Cd atom. The Pd–Cd bond length is 2.90 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to five Yb and three equivalent Cd atoms. All Pd–Cd bond lengths are 2.94 Å. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to seven Yb and one Cd atom. The Pd–Cd bond length is 2.90 Å. Cd is bonded in a distorted body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Th8O19 by Materials Project

Th8La2O19 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are eight inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.32–2.55 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.32–2.48 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.33–2.50 Å. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.33–2.50 Å. In the fifth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.33–2.50 Å. In the sixth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.33–2.50 Å. In the seventh Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.32–2.50 Å. In the eighth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.34–2.51 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.31 Å) and four longer (2.39 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.22–2.61 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fourth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the seventh O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Th2 tetrahedra. In the ninth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Th2 tetrahedra. In the eleventh O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twelfth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form OLa2Th2 tetrahedra that share corners with twelve OTh4 tetrahedra and edges with six OLa4 tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Th2 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbCeO4 by Materials Project

TbCeO4 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.36–2.41 Å. In the second Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.36–2.41 Å. In the third Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.36–2.41 Å. In the fourth Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.36–2.41 Å. There are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.39 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.40 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.39 Å. In the fourth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.39 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form OTb2Ce2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OTb2Ce2 tetrahedra. In the second O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the third O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to four Tb4+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the sixth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the seventh O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the eighth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the ninth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the tenth O2- site, O2- is bonded to four Tb4+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the eleventh O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form OTb2Ce2 tetrahedra that share corners with sixteen OTb2Ce2 tetrahedra and edges with six OCe4 tetrahedra. In the twelfth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form OTb2Ce2 tetrahedra that share corners with sixteen OTb2Ce2 tetrahedra and edges with six OCe4 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form OTb2Ce2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OTb2Ce2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn9Al8Fe3(SiO4)12 by Materials Project

Mn9Fe3Al8(SiO4)12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.27–2.44 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.27–2.44 Å. In the third Mn2+ site, Mn2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.27–2.44 Å. In the fourth Mn2+ site, Mn2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.27–2.44 Å. In the fifth Mn2+ site, Mn2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.27 Å) and four longer (2.43 Å) Mn–O bond lengths. In the sixth Mn2+ site, Mn2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.27 Å) and four longer (2.43 Å) Mn–O bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.25 Å) and four longer (2.42 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.25 Å) and four longer (2.42 Å) Fe–O bond lengths. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There is four shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.92 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.92 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There is four shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Si–O bond lengths are 1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Si–O bond lengths are 1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Si–O bond lengths are 1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Si–O bond lengths are 1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Si–O bond lengths are 1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Si–O bond lengths are 1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Si–O bond lengths are 1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Si–O bond lengths are 1.66 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mn2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mn2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, one Fe2+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, one Fe2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, one Fe2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, one Fe2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, one Fe2+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, one Fe2+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn2+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, one Fe2+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, one Fe2+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe2+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn2+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn2+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Mn2+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Mn2+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn2+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Fe4SiGe by Materials Project

Mn2Fe4GeSi is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight Fe, three equivalent Ge, and three equivalent Si atoms. There are a spread of Mn–Fe bond distances ranging from 2.40–2.51 Å. All Mn–Ge bond lengths are 2.83 Å. All Mn–Si bond lengths are 2.83 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Mn, one Ge, and three equivalent Si atoms. The Fe–Ge bond length is 2.50 Å. All Fe–Si bond lengths are 2.43 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent Ge, and one Si atom. All Fe–Ge bond lengths are 2.47 Å. The Fe–Si bond length is 2.39 Å. In the third Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Mn, one Ge, and three equivalent Si atoms. There are one shorter (2.40 Å) and three longer (2.46 Å) Fe–Mn bond lengths. The Fe–Ge bond length is 2.50 Å. All Fe–Si bond lengths are 2.43 Å. In the fourth Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Mn, one Ge, and three equivalent Si atoms. There are one shorter (2.40 Å) and three longer (2.46 Å) Fe–Mn bond lengths. The Fe–Ge bond length is 2.50 Å. All Fe–Si bond lengths are 2.43 Å. In the fifth Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Mn, one Ge, and three equivalent Si atoms. The Fe–Ge bond length is 2.50 Å. All Fe–Si bond lengths are 2.43 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Fe atoms. Si is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9Lu11(GaO4)12 by Materials Project

Lu11La9(GaO4)12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.22 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.21 Å. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.21 Å. In the fourth Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.22 Å. In the fifth Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.35–2.55 Å. In the sixth Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.37–2.55 Å. There are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.63 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.62 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.61 Å. In the fourth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.62 Å. In the fifth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.61 Å. In the sixth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.60 Å. There are eight inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There is three shorter (1.89 Å) and one longer (1.90 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There is two shorter (1.88 Å) and two longer (1.89 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. All Ga–O bond lengths are 1.88 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. All Ga–O bond lengths are 1.89 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There is one shorter (1.88 Å) and three longer (1.89 Å) Ga–O bond length. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. All Ga–O bond lengths are 1.89 Å. In the seventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is two shorter (1.89 Å) and two longer (1.90 Å) Ga–O bond length. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There is one shorter (1.88 Å) and three longer (1.89 Å) Ga–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one La3+, and one Ga3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ga3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two La3+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Y9Al20O48 by Materials Project

Yb3Y9Al20O48 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.35–2.49 Å. In the second Yb3+ site, Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.36–2.48 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.46 Å. In the second Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.47 Å. In the third Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the fourth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the fifth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.46 Å) Y–O bond lengths. In the sixth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.46 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Al–O bond lengths are 1.79 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.77 Å) and two longer (1.79 Å) Al–O bond length. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is one shorter (1.78 Å) and three longer (1.79 Å) Al–O bond length. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.96 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.95 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.96 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.95 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2In2CuPd3 by Materials Project

Mn2Pd3CuIn2 is Tungsten-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to five Pd and three equivalent Cu atoms. There are a spread of Mn–Pd bond distances ranging from 2.75–2.79 Å. All Mn–Cu bond lengths are 2.75 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to seven Pd and one Cu atom. There are a spread of Mn–Pd bond distances ranging from 2.75–2.79 Å. The Mn–Cu bond length is 2.76 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four In atoms. There are three shorter (2.76 Å) and one longer (2.79 Å) Pd–In bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four In atoms. All Pd–In bond lengths are 2.75 Å. In the third Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Mn and four In atoms. There are three shorter (2.76 Å) and one longer (2.79 Å) Pd–In bond lengths. Cu is bonded in a distorted body-centered cubic geometry to four Mn and four In atoms. There are three shorter (2.75 Å) and one longer (2.76 Å) Cu–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a distorted body-centered cubic geometry to five Pd and three equivalent Cu atoms. In the second In site, In is bonded in a distorted body-centered cubic geometry to seven Pd and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Th8O19 by Materials Project

Th8Y2O19 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.30–2.56 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.31–2.48 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.32–2.49 Å. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.32–2.48 Å. In the fifth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.31–2.48 Å. In the sixth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.32–2.49 Å. In the seventh Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.30–2.51 Å. In the eighth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.32–2.53 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.39 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.16–2.62 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the fourth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the sixth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the seventh O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY2Th2 tetrahedra. In the ninth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY2Th2 tetrahedra. In the eleventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the twelfth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Y3+ atoms to form OY2Th2 tetrahedra that share corners with twelve OTh4 tetrahedra and edges with six OY4 tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OY2Th2 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr8Sc2O19 by Materials Project

Sc2Zr8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.01–2.24 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.05–2.37 Å. There are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.32 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.32 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.28 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.27 Å. In the fifth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.24 Å. In the sixth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.26 Å. In the seventh Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.33 Å. In the eighth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.30 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr2Sc2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with fourteen OSc4 tetrahedra and edges with five OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr2Sc2 tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with fourteen OSc4 tetrahedra and edges with five OZr2Sc2 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3V2Ga2Co by Materials Project

V2Mn3CoGa2 is Tungsten-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a distorted body-centered cubic geometry to seven Mn and one Co atom. There are a spread of V–Mn bond distances ranging from 2.48–2.51 Å. The V–Co bond length is 2.52 Å. In the second V site, V is bonded in a distorted body-centered cubic geometry to five Mn and three equivalent Co atoms. There are a spread of V–Mn bond distances ranging from 2.49–2.54 Å. All V–Co bond lengths are 2.51 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to four V and four Ga atoms. There are three shorter (2.51 Å) and one longer (2.52 Å) Mn–Ga bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to four V and four Ga atoms. All Mn–Ga bond lengths are 2.51 Å. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to four V and four Ga atoms. All Mn–Ga bond lengths are 2.50 Å. Co is bonded in a distorted body-centered cubic geometry to four V and four Ga atoms. There are one shorter (2.49 Å) and three longer (2.50 Å) Co–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to five Mn and three equivalent Co atoms. In the second Ga site, Ga is bonded in a distorted body-centered cubic geometry to seven Mn and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Mg9Al8(SiO4)12 by Materials Project

Ca3Mg9Al8(SiO4)12 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.45 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. There are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.21–2.43 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.19–2.44 Å. In the third Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.21–2.40 Å. In the fourth Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.23–2.40 Å. In the fifth Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.21–2.43 Å. In the sixth Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.22–2.42 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.89–1.93 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. All Si–O bond lengths are 1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Si–O bond lengths are 1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. All Si–O bond lengths are 1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. All Si–O bond lengths are 1.65 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Replica symmetry breaking for the integrable two-site Sachdev–Ye–Kitaev model

We analyze a two-body non-Hermitian two-site Sachdev–Ye–Kitaev (SYK) model with the couplings of one site complex conjugated to the other site. This model, with no explicit coupling between the sites, shows an infinite number of second-order phase transitions, which is a consequence of the factorization of the partition function into a product over Matsubara frequencies. We calculate the quenched free energy in two different ways: first in terms of the single-particle energies and second by solving the Schwinger–Dyson equations of the two-site model. The first calculation can be done entirely in terms of a one-site model. The conjugate replica enters due to non-analyticities when Matsubara frequencies enter the spectral support of the coupling matrix. The second calculation is based on the replica trick of the two-site partition function. Both methods give the same result. The free-fermion partition function can also be rephrased as a matrix model for the coupling matrix. Up to minor details, this model is the random matrix model that describes the chiral phase transition of QCD, and the order parameter of the two-body model corresponds to the chiral condensate of QCD. Comparing to the corresponding four-body model, we are able to determine which features of the free energy are due to the chaotic nature of the four-body model. The high-temperature phase of both models is entropy dominated, and in both cases, the free energy is determined by the spectral density. The chaotic four-body SYK model has a low-temperature phase whose free energy is almost temperature-independent, signaling an effective gap of the theory even though the actual spectrum does not exhibit a gap. On the other hand, the low-temperature free energy of the two-body SYK model is not flat; in fact, it oscillates to arbitrarily low temperature. This indicates a less desirable feature that the entropy of the two-body model is not always positive in the low-temperature phase, which most likely is a consequence of the non-hermiticity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Entanglement rearrangement in self-consistent nuclear structure calculations

Background: Entanglement plays a central role in a diverse array of increasingly important research areas, including quantum computation, simulation, measurement, sensing, and communication. Extensive suites of investigations have been performed to better understand entanglement in atomic and molecular quantum many-body systems, while the exploration of entanglement in the structure of nuclei and their reactions is presently in its infancy. Purpose: The goal of this work is to begin investigating the entanglement properties of nuclei from first-principles nuclear many-body calculations. We attempt to identify common features and emergent structures of entanglement that could ultimately lead to new and natural many-body schemes. With an eye toward quantum accelerators in future hybrid-supercomputers, criteria for partitioning nuclear many-body calculations into quantum and classical components may provide advantages in future large-scale computations. Along the way we look for explanations of the relative success of phenomenological models such as the nuclear shell model, and for better ways to match to low-energy nuclear effective field theories and lattice QCD calculations to nuclear many-body techniques that are based upon entanglement. Method: We explore the entanglement between single-particle states in 4 He and 6 He. The patterns of entanglement emerging from different single-particle bases are compared, and possible links with the convergence of observables are explored, in particular, ground-state energies. The nuclear wave functions are obtained by performing active-space no-core configuration-interaction calculations using a two-body nucleon-nucleon interaction derived from chiral effective field theory. Entanglement measures within single-particle bases exhibiting different degrees of complexity are determined, in particular, harmonic oscillator (HO), Hartree-Fock (HF), natural (NAT) and variational natural (VNAT) bases. Specifically, single-orbital entanglement entropy, two-orbital mutual information, and negativity are studied. Results: The entanglement structures in 4 He and 6 He are found to be more localized within NAT and VNAT bases than within a HO basis for the optimal HO parameters we have worked with. In particular a core-valence structure clearly emerges from the full no-core calculation of 6 He. Here, the two-nucleon mutual information shows that the VNAT basis, which typically exhibits good convergence properties, effectively decouples the active and inactive spaces. Conclusions: Measures of one- and two-nucleon entanglement are found to be useful in analyzing the structure of nuclear wave functions, in particular the efficacy of basis states, and may provide useful metrics toward developing more efficient schemes for ab initio computations of the structure and reactions of nuclei, and quantum many-body systems more generally.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Recommendations for Dose Selection for Adolescent Patients in Relevant Adult Oncology Clinical Trials

Our research supported the dose selection recommendations for adolescents in the US Food and Drug Administration (FDA) Guidance on Inclusion of Adolescent Patients in Adult Oncology Clinical Trials. The FDA Guidance states that for drugs administered as a flat dose in adults and data showing no clinically meaningful effect of body size on drug exposure and toxicity in adults, a minimum body weight threshold may need to be defined to prevent adolescents who have a lower body weight from exceeding adult exposures. Our review of adult population pharmacokinetic analyses of new molecular entities approved for oncology between January 2015 and March 2021 suggested that 40 kg (the approximate median body weight of a 12-year-old) is generally the lower end of the body weight range that has no clinically relevant effect on drug pharmacokinetics or safety. In conclusion, the minimum body weight threshold and selection of an appropriate dose for adolescents in relevant adult oncology clinical trials should ultimately be determined based on available data on pharmacokinetics or pharmacodynamics of the investigational drug with consideration of body size effect on drug exposure, toxicity, and efficacy data (if available), the therapeutic index of the drug, and dose- and exposure-response relationships in adults.

60 APPLIED LIFE SCIENCES↗