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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Lu(HO)3 by Materials Project

Lu(OH)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.06–2.51 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Lu–O bond distances ranging from 2.06–2.36 Å. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Lu–O bond distances ranging from 2.17–2.34 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.05–2.53 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.66 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.23 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Lu3+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Lu3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Lu3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Lu3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Lu3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(BO2)3 by Materials Project

Lu(BO2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.27–2.65 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.22–2.58 Å. In the third Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.22–2.80 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.23–2.50 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.53 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Lu3+ and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Lu3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Lu3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+ and two equivalent B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Lu3+ and two equivalent B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+ and two equivalent B3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two equivalent B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Lu3+ and two equivalent B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Lu3+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(SiPt)2 by Materials Project

LuPt2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to eight equivalent Pt and eight equivalent Si atoms. All Lu–Pt bond lengths are 3.21 Å. All Lu–Si bond lengths are 3.17 Å. Pt is bonded in a 4-coordinate geometry to four equivalent Lu and four equivalent Si atoms. All Pt–Si bond lengths are 2.46 Å. Si is bonded in a 9-coordinate geometry to four equivalent Lu, four equivalent Pt, and one Si atom. The Si–Si bond length is 2.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(SiPt)2 by Materials Project

LuPt2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to eight equivalent Pt and eight equivalent Si atoms. All Lu–Pt bond lengths are 3.21 Å. All Lu–Si bond lengths are 3.31 Å. Pt is bonded in a 9-coordinate geometry to four equivalent Lu, one Pt, and four equivalent Si atoms. The Pt–Pt bond length is 2.68 Å. All Pt–Si bond lengths are 2.41 Å. Si is bonded to four equivalent Lu and four equivalent Pt atoms to form a mixture of distorted face, edge, and corner-sharing SiLu4Pt4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu by Materials Project

Lu is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Lu is bonded in a distorted body-centered cubic geometry to eight equivalent Lu atoms. All Lu–Lu bond lengths are 3.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu by Materials Project

Lu is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Lu atoms to form a mixture of edge, corner, and face-sharing LuLu12 cuboctahedra. There are six shorter (3.41 Å) and six longer (3.52 Å) Lu–Lu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Production and performance of a 172 Hf/ 172 Lu generator

A 172 Hf/ 172 Lu radionuclide generator system to produce 172 Lu for laboratory scale applications in lutetium-based radiochemistry development was established and evaluated. The parent 172 Hf radionuclide was produced through 35.2 MeV proton irradiation of natural lutetium metal foil at the Brookhaven Linac Isotope Producer. Four resins were investigated for 172 Hf separation from bulk Lu target material: LN resin, ZR resin, in-house synthesized hydroxamate, and methyl-substituted hydroxamate resins, all with comparable performance. Separated 172 Hf was consolidated and used to create a ZR resin-based 4.9(3) MBq 172 Hf/ 172 Lu generator which was eluted 49 times over two years with no observed breakthrough of 172 Hf, and an average elution efficiency of 98(1)%. The eluted 172 Lu was used to radiolabel the macrocyclic chelator DOTA with an apparent molar activity of 8(2)x10 2 kBq/nmol.

172Hf/172Lu radionuclide generator↗
NASA NTRS1984

Lu-Hf and Sm-Nd evolution in lunar mare basalts

Existing cumulate remelting models for mare basalt genesis are evaluated in light of Lu-Hf, Rb-Sr, Sm-Nd data and overall REE characteristics in order to determine the simplest model that can account for these data. A data base for comparing Lu-Hf evolution in the lunar mantle as inferred from Lu-Hf analyses of oceanic basalts is presented along with a preliminary comparison of Lu-Hf and Sm-Nd evolution betwee mare basalts and terrestrial oceanic basalts. It is found that Lu/Hf characteristics of mare basalts cannot be explained in terms of modal melting of cumulate sources formed from a magma ocean with chondritic Lu/Hf. The data are consistent with a model in which the cumulate sources formed from a light REE + HF-enriched magma ocean. Nonmodal melting of ilmenite in the sources is also required. The Lu-Hf data suggest that even the high-Ti basalt sources contained no more than about 3 percent ilmenite.

Unruh, D. M.↗
NASA NTRS2003

Expedition 7 Crew Interview: Ed Lu

Ed Lu of Expedition Seven is seen during a pre-launch interview. He explains why he became interested in space flight. He states that this is a different type of mission and gives his reaction to the Columbia Space Shuttle tragedy. The handover of Expedition six is explained by Ed Lu. The challenges of this mission are also described by Lu. These challenges include working with a crew member reduction from three to two, and the conservation of clothing and consumables. Ed Lu talks about what it is like to work with commander Yuri Malenchenko in space. Finally, Ed Lu states that he will continue scientific experiments in space on calcium loss in bones.

Source record↗
DOE OSTI2020

Materials Data on Lu(MnGe)2 by Materials Project

Lu(MnGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. All Lu–Ge bond lengths are 3.03 Å. Mn is bonded to four equivalent Ge atoms to form a mixture of corner and edge-sharing MnGe4 tetrahedra. All Mn–Ge bond lengths are 2.42 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Lu, four equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(MnGe)6 by Materials Project

LuMn6Ge6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Lu is bonded to eight Ge atoms to form distorted edge-sharing LuGe8 hexagonal bipyramids. There are two shorter (2.78 Å) and six longer (2.98 Å) Lu–Ge bond lengths. Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are four shorter (2.52 Å) and two longer (2.69 Å) Mn–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Lu, six equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Mn atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(PO3)3 by Materials Project

Lu(PO3)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.17–2.23 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.18–2.21 Å. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.19 Å) and two longer (2.20 Å) Lu–O bond lengths. There are nine inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–36°. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(PO3)3 by Materials Project

Lu(PO3)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.14–2.23 Å. In the second Lu3+ site, Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Lu–O bond lengths are 2.18 Å. In the third Lu3+ site, Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Lu–O bond lengths are 2.21 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–44°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–35°. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–29°. There is two shorter (1.49 Å) and two longer (1.60 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–19°. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to one Lu3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Lu3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(HO)3 by Materials Project

Lu(OH)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Lu(OH)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form edge-sharing LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.15–2.25 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form edge-sharing LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.27 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Lu3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Lu3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(MnSn)6 by Materials Project

LuMn6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Lu is bonded to eight Sn atoms to form distorted edge-sharing LuSn8 hexagonal bipyramids. There are two shorter (2.98 Å) and six longer (3.14 Å) Lu–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.73–2.82 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to one Lu, six equivalent Mn, and one Sn atom. The Sn–Sn bond length is 3.03 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(Co2Ge)2 by Materials Project

Lu(Co2Ge)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Lu is bonded to six equivalent Ge atoms to form a mixture of distorted corner and edge-sharing LuGe6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.83 Å) and four longer (2.92 Å) Lu–Ge bond lengths. Co is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are one shorter (2.38 Å) and two longer (2.39 Å) Co–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

GSoFa: Scalable Sparse Symbolic LU Factorization on GPUs

Decomposing a matrix $\mathbf {A}$ into a lower matrix $\mathbf {L}$ and an upper matrix $\mathbf {U}$, which is also known as LU decomposition, is an essential operation in numerical linear algebra. For a sparse matrix, LU decomposition often introduces more nonzero entries in the $\mathbf {L}$ and $\mathbf {U}$ factors than in the original matrix. A symbolic factorization step is needed to identify the nonzero structures of $\mathbf {L}$ and $\mathbf {U}$ matrices. Attracted by the enormous potentials of the Graphics Processing Units (GPUs), an array of efforts have surged to deploy various LU factorization steps except for the symbolic factorization, to the best of our knowledge, on GPUs. This article introduces gSoFa, the first GPU-based symbolic factorization design with the following three optimizations to enable scalable LU symbolic factorization for nonsymmetric pattern sparse matrices on GPUs. First, here we introduce a novel fine-grained parallel symbolic factorization algorithm that is well suited for the Single Instruction Multiple Thread (SIMT) architecture of GPUs. Second, we tailor supernode detection into a SIMT friendly process and strive to balance the workload, minimize the communication and saturate the GPU computing resources during supernode detection. Third, we introduce a three-pronged optimization to reduce the excessive space consumption problem faced by multi-source concurrent symbolic factorization. Taken together, gSoFa achieves up to 31× speedup from 1 to 44 Summit nodes (6 to 264 GPUs) and outperforms the state-of-the-art CPU project, on average, by 5×. Notably, gSoFa also achieves up to 47 percent of the peak memory throughput of a V100 GPU in the Summit Supercomputer.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Simulation studies of a full-ring, CZT SPECT system for whole-body imaging of 99m Tc and 177 Lu

Single photon emission computed tomography (SPECT) is an imaging modality that has demonstrated its utility in a number of clinical indications. Despite this progress, a high sensitivity, high spatial resolution, multi-tracer SPECT with a large field of view suitable for whole-body imaging of a broad range of radiotracers for theranostics is not available. With the goal of filling this technological gap, we have designed a cadmium zinc telluride (CZT) full-ring SPECT scanner instrumented with a broad-energy tungsten collimator. The final purpose is to provide a multi-tracer solution for brain and whole-body imaging. Our static SPECT does not rely on the dual- and the triple-head rotational SPECT standard paradigm, enabling a larger effective area in each scan to increase the sensitivity. We provide a demonstration of the performance of our design using a realistic model of our detector with simulated body-sized phantoms filled with 99m Tc and 177 Lu. Our SPECT design can resolve 7.9 mm rods for 99m Tc (140 keV) and 9.5 mm for 177 Lu (208 keV) in a hot-rod Derenzo phantom with a 3-min exposure and reach an image contrast of 78% for 99m Tc and 57% for 177 Lu using the NEMA IQ phantom with a 6-min exposure. Our modified scatter correction shows an improved contrast-recovery ratio compared to a standard correction. In this paper, we demonstrate the good performance of our design for whole-body imaging purposes. This adds to our previous demonstration of improved qualitative and quantitative 99m Tc imaging of brain perfusion and 123 I imaging of dopamine transport with respect to state-of-the-art NaI dual-head cameras. We show that our design provides similar IQ and contrast to the commercial full-ring SPECT VERITON for 99m Tc. Regarding 177 Lu imaging of the 208 keV emissions, our design provides similar contrast to that of other state-of-the-art SPECTs with a significant reduction in exposure. In conclusion, the high sensitivity and extended energy range up to 250 keV makes our SPECT design a promising alternative for clinical imaging and theranostics of emerging radionuclides.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗