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DOE OSTI2020

Materials Data on Ba8Sr2Sm5(Cu3O7)5 by Materials Project

Ba8Sr2Sm5(Cu3O7)5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.03 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.03 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.04 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.05 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.02 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.03 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.76–3.00 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.76–3.00 Å. There are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.46 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.46 Å) Sm–O bond lengths. In the third Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.44 Å) and six longer (2.46 Å) Sm–O bond lengths. In the fourth Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.44–2.47 Å. There are thirteen inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.24 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.21 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.22 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.22 Å. In the fifth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.25 Å. In the sixth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.22 Å. In the seventh Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.14 Å. In the eighth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.14 Å. In the ninth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cu–O bond length. In the tenth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cu–O bond length. In the eleventh Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cu–O bond length. In the twelfth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cu–O bond length. In the thirteenth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.97 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form distorted OBa4Cu2 octahedra that share corners with nine OSr4Cu2 octahedra, edges with four equivalent OBa4Cu2 octahedra, and faces with two equivalent OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form distorted OBa4Cu2 octahedra that share corners with nine OBa4Cu2 octahedra, edges with four equivalent OBa4Cu2 octahedra, and faces with two equivalent OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the sixth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the seventh O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. The O–Cu bond length is 2.22 Å. In the eighth O2- site, O2- is bonded to four equivalent Sr2+ and two Cu+2.33+ atoms to form distorted OSr4Cu2 octahedra that share corners with nine OBa4Cu2 octahedra, edges with four equivalent OSr4Cu2 octahedra, and faces with two equivalent OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the ninth O2- site, O2- is bonded to four equivalent Sr2+ and two Cu+2.33+ atoms to form distorted OSr4Cu2 octahedra that share corners with nine OSr4Cu2 octahedra, edges with four equivalent OSr4Cu2 octahedra, and faces with two equivalent OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the tenth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Cu+2.33+ atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with ten OSr4Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with four OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–67°. In the eleventh O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the twelfth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourteenth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Cu+2.33+ atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with ten OBa4Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with four OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–67°. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. Both O–Sm bond lengths are 2.44 Å. Both O–Cu bond lengths are 1.99 Å. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. Both O–Sm bond lengths are 2.46 Å. Both O–Cu bond lengths are 1.95 Å. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Co17N3 by Materials Project

Sm2Co17N3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a distorted trigonal planar geometry to four Co and three equivalent N atoms. There are one shorter (3.01 Å) and three longer (3.26 Å) Sm–Co bond lengths. All Sm–N bond lengths are 2.46 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Sm and ten Co atoms to form distorted CoSm2Co10 cuboctahedra that share corners with four equivalent CoSm2Co10 cuboctahedra, corners with two equivalent NSm2Co4 octahedra, faces with four equivalent CoSm2Co10 cuboctahedra, and faces with four equivalent NSm2Co4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Co–Co bond distances ranging from 2.39–2.61 Å. In the second Co site, Co is bonded in a single-bond geometry to four Co and one N atom. Both Co–Co bond lengths are 2.66 Å. The Co–N bond length is 1.87 Å. In the third Co site, Co is bonded in a single-bond geometry to three Co and one N atom. The Co–Co bond length is 2.59 Å. The Co–N bond length is 1.83 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Sm and thirteen Co atoms. The Co–Co bond length is 2.35 Å. N is bonded to two equivalent Sm and four Co atoms to form NSm2Co4 octahedra that share corners with two equivalent CoSm2Co10 cuboctahedra, corners with four equivalent NSm2Co4 octahedra, and faces with four equivalent CoSm2Co10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSm3 by Materials Project

Sm3Nd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded to eight equivalent Sm and four equivalent Nd atoms to form SmNd4Sm8 cuboctahedra that share corners with twelve equivalent SmNd4Sm8 cuboctahedra, edges with eight equivalent NdSm12 cuboctahedra, edges with sixteen equivalent SmNd4Sm8 cuboctahedra, faces with four equivalent NdSm12 cuboctahedra, and faces with fourteen equivalent SmNd4Sm8 cuboctahedra. All Sm–Sm bond lengths are 3.65 Å. All Sm–Nd bond lengths are 3.65 Å. Nd is bonded to twelve equivalent Sm atoms to form NdSm12 cuboctahedra that share corners with twelve equivalent NdSm12 cuboctahedra, edges with twenty-four equivalent SmNd4Sm8 cuboctahedra, faces with six equivalent NdSm12 cuboctahedra, and faces with twelve equivalent SmNd4Sm8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSm3 by Materials Project

Sm3Pr is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded to eight equivalent Sm and four equivalent Pr atoms to form SmPr4Sm8 cuboctahedra that share corners with four equivalent PrSm12 cuboctahedra, corners with fourteen equivalent SmPr4Sm8 cuboctahedra, edges with six equivalent PrSm12 cuboctahedra, edges with twelve equivalent SmPr4Sm8 cuboctahedra, faces with four equivalent PrSm12 cuboctahedra, and faces with sixteen equivalent SmPr4Sm8 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.65–3.68 Å. There are two shorter (3.67 Å) and two longer (3.68 Å) Sm–Pr bond lengths. Pr is bonded to twelve equivalent Sm atoms to form PrSm12 cuboctahedra that share corners with six equivalent PrSm12 cuboctahedra, corners with twelve equivalent SmPr4Sm8 cuboctahedra, edges with eighteen equivalent SmPr4Sm8 cuboctahedra, faces with eight equivalent PrSm12 cuboctahedra, and faces with twelve equivalent SmPr4Sm8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2(Ga3Rh)3 by Materials Project

Sm2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.05–3.15 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.60 Å) and four longer (2.65 Å) Rh–Ga bond lengths. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.59–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, two equivalent Rh, and six Ga atoms. There are four shorter (2.77 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Sm, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.80–2.98 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Sm, three Rh, and five Ga atoms. There are one shorter (2.80 Å) and two longer (2.86 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, two equivalent Rh, and six Ga atoms. The Ga–Ga bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmAlCu4 by Materials Project

SmCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (3.04 Å) and twelve longer (3.31 Å) Sm–Cu bond lengths. All Sm–Al bond lengths are 3.04 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Sm, six equivalent Cu, and three equivalent Al atoms to form CuSm3Al3Cu6 cuboctahedra that share corners with nine equivalent AlSm3Cu9 cuboctahedra, corners with twelve equivalent CuSm4Al2Cu6 cuboctahedra, edges with six equivalent CuSm3Al3Cu6 cuboctahedra, faces with three equivalent AlSm3Cu9 cuboctahedra, and faces with twenty CuSm3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å. All Cu–Al bond lengths are 3.04 Å. In the second Cu site, Cu is bonded to four equivalent Sm, six Cu, and two equivalent Al atoms to form distorted CuSm4Al2Cu6 cuboctahedra that share corners with four equivalent AlSm3Cu9 cuboctahedra, corners with twenty CuSm3Al3Cu6 cuboctahedra, edges with ten equivalent CuSm4Al2Cu6 cuboctahedra, faces with six equivalent AlSm3Cu9 cuboctahedra, and faces with sixteen CuSm3Al3Cu6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.66 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.52 Å. Al is bonded to three equivalent Sm and nine Cu atoms to form distorted AlSm3Cu9 cuboctahedra that share corners with twenty-one CuSm3Al3Cu6 cuboctahedra, edges with six equivalent AlSm3Cu9 cuboctahedra, faces with two equivalent AlSm3Cu9 cuboctahedra, and faces with twenty-one CuSm3Al3Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmNiSn by Materials Project

SmNiSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five Ni and six equivalent Sn atoms. There are four shorter (3.00 Å) and one longer (3.01 Å) Sm–Ni bond lengths. There are two shorter (3.20 Å) and four longer (3.30 Å) Sm–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Sn atoms. All Ni–Sn bond lengths are 2.81 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Sn atoms. All Ni–Sn bond lengths are 2.73 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Sm and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2(Ga3Ir)3 by Materials Project

Sm2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.04–3.18 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.60–2.66 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.59–2.65 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, two equivalent Ir, and six Ga atoms. There are two shorter (2.75 Å) and four longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Sm, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.79–2.96 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, three Ir, and five Ga atoms. There are one shorter (2.80 Å) and two longer (2.84 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmSiNi4 by Materials Project

SmNi4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of Sm–Ni bond distances ranging from 2.84–3.14 Å. All Sm–Si bond lengths are 3.24 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm, five Ni, and two equivalent Si atoms. There are four shorter (2.48 Å) and one longer (2.59 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.36 Å. In the second Ni site, Ni is bonded to four equivalent Sm, six Ni, and two equivalent Si atoms to form NiSm4Si2Ni6 cuboctahedra that share corners with four equivalent SiSm4Ni8 cuboctahedra, corners with twelve equivalent NiSm4Si2Ni6 cuboctahedra, edges with four equivalent SiSm4Ni8 cuboctahedra, edges with six equivalent NiSm4Si2Ni6 cuboctahedra, faces with four equivalent SiSm4Ni8 cuboctahedra, and faces with six equivalent NiSm4Si2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.57 Å. Both Ni–Si bond lengths are 2.44 Å. Si is bonded to four equivalent Sm and eight Ni atoms to form distorted SiSm4Ni8 cuboctahedra that share corners with eight equivalent NiSm4Si2Ni6 cuboctahedra, corners with eight equivalent SiSm4Ni8 cuboctahedra, edges with two equivalent SiSm4Ni8 cuboctahedra, edges with eight equivalent NiSm4Si2Ni6 cuboctahedra, faces with two equivalent SiSm4Ni8 cuboctahedra, and faces with eight equivalent NiSm4Si2Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2(Ga3Ru)3 by Materials Project

Sm2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.07–3.19 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.59–2.65 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.61–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, two equivalent Ru, and six Ga atoms. There are two shorter (2.75 Å) and four longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Sm, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.80–2.97 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Sm, three Ru, and five Ga atoms. There are one shorter (2.72 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ta2O9 by Materials Project

Sm2Ta2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.60 Å. Ta is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Ta–O bond distances ranging from 1.90–2.20 Å. There are five inequivalent O sites. In the first O site, O is bonded to two equivalent Sm and two equivalent Ta atoms to form a mixture of distorted corner and edge-sharing OSm2Ta2 trigonal pyramids. In the second O site, O is bonded in a distorted trigonal planar geometry to three equivalent Sm atoms. In the third O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Sm and two equivalent Ta atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to three equivalent Sm and one Ta atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSm6B3O14 by Materials Project

LiSm6B3O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.61 Å. There are six inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing SmO7 pentagonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.29–2.50 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.56 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.87 Å. In the fourth Sm3+ site, Sm3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing SmO7 pentagonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.33–2.50 Å. In the fifth Sm3+ site, Sm3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing SmO7 pentagonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.34–2.48 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.60 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Sm3+, and one B3+ atom. In the third O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sm3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, three Sm3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Sm3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sm3+, and one B3+ atom. In the eighth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the ninth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the tenth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, three Sm3+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Sm3+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Grassland productivity responds unexpectedly to dynamic light and soil water environments induced by photovoltaic arrays

Abstract Agrivoltaic (AV) systems are designed to coproduce photovoltaic (PV) energy on lands simultaneously supporting agriculture (food/forage production). PV infrastructure in agroecosystems alters resources critical for plant growth, and water‐limited agroecosystems such as grasslands are likely to be particularly sensitive to the unique spatial and temporal patterns of incident sunlight and soil water inherent within AV systems. However, the impact of resource alteration on forage production, the primary ecosystem service from managed grasslands, is poorly resolved. Here, we evaluated seasonal patterns of soil moisture (SM) and diurnal variation in incident sunlight (photosynthetic photon flux density [PPFD]) in a single‐axis‐tracking AV system established in a formerly managed semiarid C 3 grassland in Colorado. Our goals were to (1) quantify dynamic patterns of PPFD and SM within a 1.2 MW PV array in a perennial grassland, and (2) determine how aboveground net primary production (ANPP) and photosynthetic parameters responded to the resource patterns created by the PV array. We hypothesized that spatial variability in ANPP would be strongly related to SM patterns, typical of most grasslands. We measured significant reductions in ANPP directly beneath PV panels, where SM and PPFD were both low. However, in locations with significantly increased SM from the shedding and redistribution of precipitation by PV panels, ANPP was not increased. Instead, ANPP was greatest in locations where plants were shaded in the afternoon but received high levels of PPFD in the morning hours, when air temperatures and vapor pressure deficits were relatively low. Thus, contrary to expectations, we found relatively weak relationships between SM and ANPP despite significant spatial variability in both. Further, there was little evidence that light‐saturated photosynthesis ( A sat ) and quantum yield of CO 2 assimilation (ϕCO 2 ) differed for plants growing directly beneath (lowest PPFD) versus between (highest PPFD) PV panels. Overall, the AV system established in this semiarid managed grassland did not alter patterns of ANPP in ways predictable from past studies of controls of ANPP in open grasslands. However, our results suggest that the diurnal timing of low versus high periods of PPFD incident on plants is an important determinant of productivity patterns in grasslands.

14 SOLAR ENERGY↗
DOE OSTI2025

Temporal relationships among lunar crustal rocks

Temporal relationships among the three most common suites of lunar crustal rocks have been investigated by obtaining new high precision ages on Felsic/Alkali-suite Quartz monzodiorite Clast B from breccia 15405 and Magnesian-suite norite 78235/6/8/55/56 and comparing them to previously dated ferroan anorthosite sample 60025. The weighted average age of 4337.19 ± 0.49 Ma of 15405 Clast B is defined by zircon U-Pb and Pb-Pb ages as well as mineral isochron Sm-Nd and Nd-Nd ages. It is identical to the weighted average age for Apollo 17 norite 78235/6/8/55/56 of 4334.1 ± 3.5 Ma which is defined by Pb-Pb ages measured on baddeleyites in this investigation and less precise Pb-Pb and Sm-Nd ages reported in the literature. Both ages are ∼ 25 Ma younger than the weighted average of Sm-Nd and Pb-Pb ages reported in the literature on ferroan anorthosite 60025 of 4359.3 ± 2.3 Ma. The fact that ages of all three samples are defined by multiple U-Pb, Pb-Pb, Sm-Nd, and 142 Nd- 143 Nd chronometers provide confidence that they record the igneous crystallization history of the samples and do not represent disturbances or mixing lines with no temporal significance. Here, the extent to which these three ages represent broader scale magmatism is difficult to evaluate. Nevertheless, the age defined for 15405 Clast B, 78235/6/8/55/56, and 60025 are contemporaneous with the peak of ages observed in detrital zircons from the Apollo 12, 14, 15, and 17 landing sites (4340 ± 20 Ma), a Mg-suite Sm-Nd whole rock isochron defined by samples from Apollo 14, 15, 16, and 17 landing sites (4348 ± 25 Ma), and a Ferroan Anorthosite-suite Sm-Nd whole rock isochron defined by samples from the Apollo 15 and 16 landing sites (4354 ± 29 Ma). This implies that Ferroan Anorthosite-suite magmatism is temporally distinct and earlier than magmatism associated with the Mg-suite and the Felsic/Alkali-suite, as predicted by the lunar magma ocean model of lunar differentiation. The short 35 ± 10 Ma interval between primary ferroan anorthosite magmatism and secondary magmatism suggests that the lunar crust formed over a limited period of time. Although heat from decay of long-lived isotopes, large impacts, tidal heating associated with interactions between the Earth and Moon, and density driven overturn of the magma ocean have all been invoked to explain production of ancient secondary crustal magmatism, only tidal heating and cumulate overturn are consistent with the apparent short duration of secondary crustal magmatism and the great depth of crystallization implied for some Mg-suite samples. The initial ε 143 Nd values derived from the 15405 Clast B and 78238 Mg-suite norite isochrons, as well as a Mg-suite whole rock isochron are −0.23 ± 0.11, −0.27 ± 0.74, and −0.25 ± 0.09, respectively. They are identical within uncertainty indicating that Mg-suite and Felsic/Alkali-suite magmas were derived from materials that had the same time averaged Sm/Nd ratios since the formation of the solar system. This, combined with the contemporaneous nature of 15405 Clast B and 78235/6/8/55/56 Mg-suite norite, is consistent with evolution of both samples, and likely both magma suites, from a common source through closed system fractional crystallization or partial melting processes.

Chronology↗
DOE OSTI2025

The anomalous magnetic moment of the muon in the Standard Model: an update

We present the current Standard Model (SM) prediction for the muon anomalous magnetic moment, a μ , updating the first White Paper (WP20) [1]. The pure QED and electroweak contributions have been further consolidated, while hadronic contributions continue to be responsible for the bulk of the uncertainty of the SM prediction. Significant progress has been achieved in the hadronic light-by-light scattering contribution using both the data-driven dispersive approach as well as lattice-QCD calculations, leading to a reduction of the uncertainty by almost a factor of two. The most important development since WP20 is the change in the estimate of the leading-order hadronic-vacuum-polarization (LO HVP) contribution. A new measurement of the e + e - → π + π - cross section by CMD-3 has increased the tensions among data-driven dispersive evaluations of the LO HVP contribution to a level that makes it impossible to combine the results in a meaningful way. At the same time, the attainable precision of lattice-QCD calculations has increased substantially and allows for a consolidated lattice-QCD average of the LO HVP contribution with a precision of about 0.9%. Adopting the latter in this update has resulted in a major upward shift of the total SM prediction, which now reads $a^{SM}_{μ}$ = 116 592 033 (62) x $10^{-11}$ (530 ppb). When compared against the current experimental average based on the E821 experiment and runs 1–6 of E989 at Fermilab, one finds $a^{exp}_{μ} -a^{SM}_{μ}= 38 (63)$ x $10^{-11}$, which implies that there is no tension between the SM and experiment at the current level of precision. The final precision of E989 (127 ppb) is the target of future efforts by the Theory Initiative. The resolution of the tensions among data-driven dispersive evaluations of the LO HVP contribution will be a key element in this endeavor.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Pressure-Induced Reduction of Dicyanamide by Samarium(II) in a Coordination Polymer

A samarium(II) coordination polymer, [Sm(2.2.2- cryptand)(dca)]I (dca− = dicyanamide), has been prepared from the reaction of SmI2 with tetrabutylammonium dicyanamide and 2.2.2- cryptand. The structure consists of [Sm(2.2.2-cryptand)] 2+ cations bridged by dicyanamide to form corrugated 1D chains. Single crystals of this compound have been studied spectroscopically using UV−vis−NIR and Raman spectroscopy as a function of pressure to reveal a pressureinduced two-electron reduction of dicyanamide by Sm 2+ to cyanide and cyanamide and Sm 3+ between 5 and 8 GPa. High-pressure single-crystal diffraction studies reveal a phase change at 2.6 ± 0.1 GPa, where a polymorph exhibiting a smaller Sm 2+ ···N C bond angle and shorter Sm 2+ ···C distance was observed. These observations provide mechanistic insight into the reduction of dicyanamide into cyanide and cyanamide by pressurized samarium(II).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

New physics search at the CEPC: a general perspective

A next generation, high-intensity electron-positron collider “Higgs factory”, such as the Circular Electron-Positron Collider (CEPC), is among the highest priority for the global high energy collider physics community. The CEPC can provide unprecedented opportunities for making fundamental discoveries and providing decisive insights in the quest for a “New Standard Model (SM)” of nature’s fundamental interactions. The CEPC could: 1) Identify the origin of matter, especially the mechanism related to the first-order phase transition in the early Universe, which could produce a detectable gravitational wave signal. 2) Discover dark matter, particularly dark matter particles with a mass between one tenth and 100 times the proton mass. 3) Observe an array of new physics smoking guns, with sensitivities orders of magnitude better than those of existing facilities. The SM of Particle Physics is a triumph of the past half a century, as it predicts and interprets almost all the phenomena observed in experiments from the highest energies with colliders to low energy “tabletop” studies. On the other hand, deep mysteries exist concerning the most fundamental interactions of matter and the space-time fabric of the Universe, including the nature of dark matter, the origin of “visible” matter, the vast hierarchy of elementary particle masses, the quantum nature of gravity, and the mechanism of inflation. These mysteries challenge us to look for “new physics” beyond the SM and General Relativity. Indeed, physicists believe that the SM is simply a low-energy effective theory that reflects aspects of the more profound theory that answers the aforementioned mysteries. Uncovering this “New SM”, the profound theory who supports the SM is the primary mission for particle physics in the post-Higgs boson era.

Ai 艾, Xiaocong 小聪 [Zhengzhou University (China); e↗
DOE OSTI2022

Nucleon-pair truncation of the shell model for medium-heavy nuclei

Background: Establishing computationally tractable models of atomic nuclei is a long-time goal of nuclear structure physics. A flexible framework which easily includes excited states and many-body correlations is the configuration-interaction shell model (SM), but the exponential growth of the basis means one needs an efficient truncation scheme, ideally one that includes both deformation and pairing correlations. Purpose: Here, we propose an efficient truncation scheme of the SM: starting from a pair condensate variationally defined by Hartree-Fock single-particle states and the particle-number conserved Bardeen-Cooper-Schrieffer (NBCS) approximation, we carry out projection of states with good angular momentum. Methods: After generating Hartree-Fock single-particle states with Kramers degeneracy in a SM space, we optimize the pair amplitudes in the NBCS by minimizing the energy, and then use linear algebra projection (LAP) of states with good angular momentum. Both NBCS and LAP are computationally fast. Results: Our calculations yield good agreement with full configuration-interaction SM calculations for low-lying states of transitional and rotational nuclei with axially symmetric and triaxial deformation in medium- and heavy-mass regions: 44,46,48 Ti, 48,50 Cr, 52 Fe, 60,62,64 Zn, 66,68 Ge, 68 Se, and 108,110 Xe. We predict low-lying states of 112–114 Ba and 116–120 Ce, nuclei difficult to reach by large-scale SM calculations. Conclusions: Both pair correlation and the configuration mixing between different intrinsic states play a key role in reproducing collectivity and shape coexistence, demonstrating the utility of this truncation scheme of the SM to study transitional and deformed nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗