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DOE OSTI2020

Materials Data on LiSmEu2O4 by Materials Project

LiEu2SmO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SmO6 octahedra, corners with three equivalent EuO6 pentagonal pyramids, corners with two equivalent LiO4 tetrahedra, edges with two equivalent SmO6 octahedra, edges with two equivalent EuO7 pentagonal bipyramids, and an edgeedge with one EuO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 2°. There are a spread of Li–O bond distances ranging from 1.88–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SmO6 octahedra, corners with two equivalent LiO4 tetrahedra, edges with two equivalent SmO6 octahedra, edges with two equivalent EuO7 pentagonal bipyramids, and edges with two equivalent EuO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Li–O bond distances ranging from 1.88–2.07 Å. There are four inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to six O2- atoms to form distorted EuO6 pentagonal pyramids that share corners with three SmO6 octahedra, corners with four EuO7 pentagonal bipyramids, corners with three equivalent LiO4 tetrahedra, edges with two equivalent SmO6 octahedra, an edgeedge with one EuO7 pentagonal bipyramid, edges with two equivalent EuO6 pentagonal pyramids, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–75°. There are a spread of Eu–O bond distances ranging from 2.53–2.64 Å. In the second Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Eu–O bond distances ranging from 2.54–2.65 Å. In the third Eu2+ site, Eu2+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with four equivalent SmO6 octahedra, corners with two equivalent EuO6 pentagonal pyramids, edges with four SmO6 octahedra, edges with two equivalent EuO7 pentagonal bipyramids, an edgeedge with one EuO6 pentagonal pyramid, edges with two equivalent LiO4 tetrahedra, and faces with two equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Eu–O bond distances ranging from 2.62–2.72 Å. In the fourth Eu2+ site, Eu2+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with four equivalent SmO6 octahedra, corners with two equivalent EuO6 pentagonal pyramids, edges with four SmO6 octahedra, edges with two equivalent EuO7 pentagonal bipyramids, edges with two equivalent LiO4 tetrahedra, and faces with two equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Eu–O bond distances ranging from 2.62–2.72 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with four equivalent EuO7 pentagonal bipyramids, a cornercorner with one EuO6 pentagonal pyramid, a cornercorner with one LiO4 tetrahedra, edges with two equivalent SmO6 octahedra, edges with four EuO7 pentagonal bipyramids, and edges with two equivalent LiO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.32–2.40 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with four equivalent EuO7 pentagonal bipyramids, corners with two equivalent EuO6 pentagonal pyramids, a cornercorner with one LiO4 tetrahedra, edges with two equivalent SmO6 octahedra, edges with four EuO7 pentagonal bipyramids, edges with two equivalent EuO6 pentagonal pyramids, and edges with two equivalent LiO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.31–2.40 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, four Eu2+, and one Sm3+ atom to form distorted OLiSmEu4 octahedra that share corners with two equivalent OSm2Eu3 square pyramids, edges with two equivalent OLiSmEu4 octahedra, and edges with three OSm2Eu3 square pyramids. In the second O2- site, O2- is bonded to one Li1+, four Eu2+, and one Sm3+ atom to form distorted OLiSmEu4 octahedra that share corners with two equivalent OSm2Eu3 square pyramids, edges with two equivalent OLiSmEu4 octahedra, and edges with three OSm2Eu3 square pyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+, three Eu2+, and one Sm3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+, three Eu2+, and one Sm3+ atom. In the fifth O2- site, O2- is bonded to three Eu2+ and two equivalent Sm3+ atoms to form distorted OSm2Eu3 square pyramids that share corners with two equivalent OLiSmEu4 octahedra, edges with three OLiSmEu4 octahedra, and edges with four OSm2Eu3 square pyramids. The corner-sharing octahedral tilt angles are 20°. In the sixth O2- site, O2- is bonded to three Eu2+ and two equivalent Sm3+ atoms to form distorted OSm2Eu3 square pyramids that share corners with two equivalent OLiSmEu4 octahedra, edges with three OLiSmEu4 octahedra, and edges with four OSm2Eu3 square pyramids. The corner-sharing octahedral tilt angles are 19°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, three Eu2+, and two equivalent Sm3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, three Eu2+, and two equivalent Sm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu4I6O by Materials Project

Eu4OI6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a distorted single-bond geometry to one O2- and six I1- atoms. The Eu–O bond length is 2.38 Å. There are three shorter (3.42 Å) and three longer (3.58 Å) Eu–I bond lengths. In the second Eu2+ site, Eu2+ is bonded in a distorted single-bond geometry to one O2- and seven I1- atoms. The Eu–O bond length is 2.41 Å. There are a spread of Eu–I bond distances ranging from 3.29–3.56 Å. O2- is bonded in a tetrahedral geometry to four Eu2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Eu2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to five Eu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuCr3 by Materials Project

EuCr3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a distorted body-centered cubic geometry to fourteen Cr atoms. There are eight shorter (3.02 Å) and six longer (3.49 Å) Eu–Cr bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted body-centered cubic geometry to four equivalent Eu and four equivalent Cr atoms. All Cr–Cr bond lengths are 3.02 Å. In the second Cr site, Cr is bonded in a 8-coordinate geometry to six equivalent Eu and eight equivalent Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuCo9Si2 by Materials Project

EuCo9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eighteen Co atoms. There are a spread of Eu–Co bond distances ranging from 3.05–3.16 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to two equivalent Eu, eight equivalent Co, and four equivalent Si atoms. All Co–Co bond lengths are 2.63 Å. All Co–Si bond lengths are 2.56 Å. In the second Co site, Co is bonded to two equivalent Eu, eight Co, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing CoEu2Co8Si2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.64 Å. There are one shorter (2.37 Å) and one longer (2.38 Å) Co–Si bond lengths. Si is bonded in a 10-coordinate geometry to ten Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Mo2O7 by Materials Project

Eu2Mo2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Eu+2.50+ is bonded to eight O2- atoms to form distorted EuO8 hexagonal bipyramids that share edges with six equivalent EuO8 hexagonal bipyramids and edges with six equivalent MoO6 octahedra. There are two shorter (2.29 Å) and six longer (2.62 Å) Eu–O bond lengths. Mo+4.50+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and edges with six equivalent EuO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. All Mo–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Eu+2.50+ atoms to form corner-sharing OEu4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu+2.50+ and two equivalent Mo+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaEu(ReO5)4 by Materials Project

NaEu(ReO5)4 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.57 Å) and four longer (2.69 Å) Na–O bond lengths. Eu is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.36 Å) and four longer (2.39 Å) Eu–O bond lengths. Re is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.74 Å) and one longer (1.80 Å) Re–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a distorted single-bond geometry to one Na and one Re atom. In the third O site, O is bonded in a single-bond geometry to one Eu atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Re atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Eu and one Re atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuTl3 by Materials Project

EuTl3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded to twelve Tl atoms to form a mixture of corner and face-sharing EuTl12 cuboctahedra. There are a spread of Eu–Tl bond distances ranging from 3.44–3.64 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 4-coordinate geometry to four equivalent Eu atoms. In the second Tl site, Tl is bonded in a 4-coordinate geometry to four equivalent Eu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Eu2(SiSe3)2 by Materials Project

Na3Eu2(SiSe3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four equivalent Se atoms. All Na–Se bond lengths are 3.03 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of Na–Se bond distances ranging from 3.03–3.14 Å. Eu+2.50+ is bonded to six Se atoms to form EuSe6 octahedra that share corners with six equivalent SiSiSe3 tetrahedra and edges with three equivalent EuSe6 octahedra. There are two shorter (3.09 Å) and four longer (3.10 Å) Eu–Se bond lengths. Si4- is bonded to one Si4- and three Se atoms to form distorted SiSiSe3 tetrahedra that share corners with six equivalent EuSe6 octahedra. The corner-sharing octahedral tilt angles are 76°. The Si–Si bond length is 2.36 Å. There are one shorter (2.35 Å) and two longer (2.36 Å) Si–Se bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 1-coordinate geometry to three Na1+, two equivalent Eu+2.50+, and one Si4- atom. In the second Se site, Se is bonded in a distorted single-bond geometry to two equivalent Na1+, two equivalent Eu+2.50+, and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuZn11 by Materials Project

EuZn11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Eu–Zn bond distances ranging from 3.31–3.46 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Eu and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.01 Å. In the second Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Eu and twelve Zn atoms. All Zn–Zn bond lengths are 2.81 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2MgS4 by Materials Project

MgEu2S4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one EuS6 octahedra, corners with two equivalent MgS6 octahedra, corners with four EuS7 pentagonal bipyramids, an edgeedge with one MgS6 octahedra, edges with four EuS6 octahedra, and edges with three EuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Mg–S bond distances ranging from 2.51–2.92 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one EuS6 octahedra, corners with two equivalent MgS6 octahedra, corners with four EuS7 pentagonal bipyramids, an edgeedge with one MgS6 octahedra, edges with four EuS6 octahedra, and edges with three EuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Mg–S bond distances ranging from 2.50–2.82 Å. There are four inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to six S2- atoms to form EuS6 octahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent EuS6 octahedra, corners with four EuS7 pentagonal bipyramids, an edgeedge with one EuS6 octahedra, edges with four MgS6 octahedra, and edges with three EuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Eu–S bond distances ranging from 2.74–2.83 Å. In the second Eu3+ site, Eu3+ is bonded to six S2- atoms to form EuS6 octahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent EuS6 octahedra, corners with four EuS7 pentagonal bipyramids, an edgeedge with one EuS6 octahedra, edges with four MgS6 octahedra, and edges with three EuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Eu–S bond distances ranging from 2.76–2.83 Å. In the third Eu3+ site, Eu3+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with four MgS6 octahedra, corners with four EuS6 octahedra, edges with three MgS6 octahedra, edges with three EuS6 octahedra, and faces with two equivalent EuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–72°. There are a spread of Eu–S bond distances ranging from 2.82–3.08 Å. In the fourth Eu3+ site, Eu3+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with four MgS6 octahedra, corners with four EuS6 octahedra, edges with three MgS6 octahedra, edges with three EuS6 octahedra, and faces with two equivalent EuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–73°. There are a spread of Eu–S bond distances ranging from 2.81–3.08 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two Mg2+ and three Eu3+ atoms to form distorted SEu3Mg2 square pyramids that share corners with two equivalent SEu3Mg2 square pyramids, corners with three equivalent SEu3Mg tetrahedra, edges with five SEu3Mg2 square pyramids, and edges with two equivalent SEu4Mg trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two Mg2+ and three Eu3+ atoms. In the third S2- site, S2- is bonded to one Mg2+ and three Eu3+ atoms to form distorted SEu3Mg tetrahedra that share corners with seven SEu3Mg2 square pyramids, corners with three equivalent SEu4Mg trigonal bipyramids, and edges with three SEu3Mg2 square pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Eu3+ atoms. In the fifth S2- site, S2- is bonded to two Mg2+ and three Eu3+ atoms to form SEu3Mg2 square pyramids that share corners with two equivalent SEu3Mg2 square pyramids, a cornercorner with one SEu3Mg tetrahedra, corners with four equivalent SEu4Mg trigonal bipyramids, edges with five SEu3Mg2 square pyramids, and an edgeedge with one SEu3Mg tetrahedra. In the sixth S2- site, S2- is bonded to two Mg2+ and three Eu3+ atoms to form SEu3Mg2 square pyramids that share corners with two equivalent SEu4Mg square pyramids, a cornercorner with one SEu3Mg tetrahedra, corners with two equivalent SEu4Mg trigonal bipyramids, edges with five SEu3Mg2 square pyramids, an edgeedge with one SEu3Mg tetrahedra, and an edgeedge with one SEu4Mg trigonal bipyramid. In the seventh S2- site, S2- is bonded to one Mg2+ and four Eu3+ atoms to form distorted SEu4Mg square pyramids that share corners with two equivalent SEu3Mg2 square pyramids, corners with two equivalent SEu3Mg tetrahedra, corners with two equivalent SEu4Mg trigonal bipyramids, edges with five SEu3Mg2 square pyramids, an edgeedge with one SEu3Mg tetrahedra, and an edgeedge with one SEu4Mg trigonal bipyramid. In the eighth S2- site, S2- is bonded to one Mg2+ and four Eu3+ atoms to form distorted SEu4Mg trigonal bipyramids that share corners with eight SEu3Mg2 square pyramids, corners with three equivalent SEu3Mg tetrahedra, and edges with four SEu3Mg2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3B2(O2F)3 by Materials Project

Eu3(BO3)2F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Eu–O bond distances ranging from 2.39–2.77 Å. There are one shorter (2.30 Å) and one longer (2.52 Å) Eu–F bond lengths. In the second Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. All Eu–O bond lengths are 2.45 Å. There are a spread of Eu–F bond distances ranging from 2.39–2.66 Å. 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Eu3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Eu3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Eu3+ and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Eu3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Eu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu4B4O11F2 by Materials Project

Eu4B4O11F2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Eu–O bond distances ranging from 2.41–2.84 Å. The Eu–F bond length is 2.48 Å. In the second Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.52 Å. There are a spread of Eu–F bond distances ranging from 2.53–2.83 Å. There are two 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 1.44–1.54 Å. In the second 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 1.37–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Eu3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Eu3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Eu3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Eu3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Eu3+ and one B3+ atom. F1- is bonded in a 4-coordinate geometry to four Eu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Si4Pd3Au by Materials Project

Eu2Pd3AuSi4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Eu+2.50+ is bonded to eight Si4- atoms to form EuSi8 hexagonal bipyramids that share corners with four equivalent AuSi4 tetrahedra, corners with twelve PdSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, edges with two equivalent AuSi4 tetrahedra, edges with six PdSi4 tetrahedra, and faces with four equivalent EuSi8 hexagonal bipyramids. There are four shorter (3.24 Å) and four longer (3.26 Å) Eu–Si bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent EuSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.48 Å. In the second Pd2+ site, Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent EuSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, and edges with four equivalent AuSi4 tetrahedra. All Pd–Si bond lengths are 2.53 Å. Au5+ is bonded to four equivalent Si4- atoms to form AuSi4 tetrahedra that share corners with eight equivalent EuSi8 hexagonal bipyramids, corners with four equivalent AuSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Au–Si bond lengths are 2.53 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Eu+2.50+, two equivalent Pd2+, two equivalent Au5+, and one Si4- atom. The Si–Si bond length is 2.36 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Eu+2.50+, four equivalent Pd2+, and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pm3Eu by Materials Project

EuPm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu is bonded to twelve Pm atoms to form EuPm12 cuboctahedra that share corners with six equivalent EuPm12 cuboctahedra, corners with twelve PmPm8Eu4 cuboctahedra, edges with eighteen PmPm8Eu4 cuboctahedra, faces with eight equivalent EuPm12 cuboctahedra, and faces with twelve PmPm8Eu4 cuboctahedra. All Eu–Pm bond lengths are 3.71 Å. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded to four equivalent Eu and eight Pm atoms to form PmPm8Eu4 cuboctahedra that share corners with four equivalent EuPm12 cuboctahedra, corners with fourteen PmPm8Eu4 cuboctahedra, edges with six equivalent EuPm12 cuboctahedra, edges with twelve PmPm8Eu4 cuboctahedra, faces with four equivalent EuPm12 cuboctahedra, and faces with sixteen PmPm8Eu4 cuboctahedra. There are a spread of Pm–Pm bond distances ranging from 3.64–3.78 Å. In the second Pm site, Pm is bonded to four equivalent Eu and eight equivalent Pm atoms to form PmPm8Eu4 cuboctahedra that share corners with four equivalent EuPm12 cuboctahedra, corners with fourteen PmPm8Eu4 cuboctahedra, edges with six equivalent EuPm12 cuboctahedra, edges with twelve equivalent PmPm8Eu4 cuboctahedra, faces with four equivalent EuPm12 cuboctahedra, and faces with sixteen PmPm8Eu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Sb3 by Materials Project

Eu2Sb3 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to nine Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.31–4.01 Å. In the second Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to nine Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.30–3.98 Å. In the third Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.28–3.48 Å. In the fourth Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.26–3.50 Å. There are six inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 4-coordinate geometry to six Eu3+ and three Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 2.96–3.43 Å. In the second Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Eu3+ and two Sb2- atoms. The Sb–Sb bond length is 3.30 Å. In the third Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Eu3+ and two Sb2- atoms. There are one shorter (3.08 Å) and one longer (3.32 Å) Sb–Sb bond lengths. In the fourth Sb2- site, Sb2- is bonded in a 9-coordinate geometry to six Eu3+ and three Sb2- atoms. The Sb–Sb bond length is 2.96 Å. In the fifth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to five Eu3+ and three Sb2- atoms. The Sb–Sb bond length is 3.11 Å. In the sixth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to five Eu3+ and three Sb2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Energy system analysis of cutting off Russian gas supply to the European Union

The reduction of European Union's pipeline gas imports from Russia as a consequence of the Russian war against Ukraine has had severe economy-wide implications for the EU. Using a multisector integrated assessment model (GCAM), we find that a potential complete cut-off of Russian pipeline gas exports to the EU unevenly impacts the energy mix, prices, and trade flows of different subregions within the EU, depending on their access to alternative gas pipelines and LNG infrastructure. Moreover, there are also large changes in the volume and geographical distribution of global gas infrastructure capacity additions and stranded assets. Our results show that by significantly reducing demand for natural gas, the EU Fit-for-55 policy framework already improves resilience against a complete and persistent cut-off of Russian pipeline gas. However, further improvements in energy efficiency and renewable targets could further soften impacts, while bringing climate objectives closer in sight.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Fission product distribution in irradiated safety-tested and as-irradiated AGR-2 TRISO particles

In this work, two tristructural isotropic (TRISO)-coated nuclear fuel particles were examined by electron probe microanalysis (EPMA) as part of the Advanced Gas Reactor program. The compacts’ average irradiation temperatures ranged from approximately 1260 to 1290 °C. One particle was examined in the as-irradiated condition, while the other was subject to 1600 °C post-irradiation safety testing. This study was undertaken to test a newly-developed EPMA technique to determine fission product masses in TRISO particles on a layer-by-layer basis, and to compare fission product distributions between an as-irradiated and safety-tested particle. Fission product concentration profiles were collected along two radii in each particle, with measured concentrations used to compute the fission product mass in each TRISO particle layer. These measured masses were then compared to those predicted from ORIGEN modeling calculations. Data collected from these measurements show that for these two particles, masses determined via EPMA were within ± 20% of the calculated masses for the rare-earth elements, Mo, Zr, Cs, I, and Pd. Elements that tend to be less homogeneously distributed include Sr, Te, Eu, Ag, and possibly Ba. Measured Ag masses differed by more than 40% from the calculated mass. Lanthanides other than Eu remain primarily within the fuel kernel in the as-irradiated particle but in the safety-tested particle these element masses were divided approximately equally between the kernel and kernel periphery. In both particles, the majority of Sr and Eu accumulated in the carbon-rich kernel periphery, although in the safety-tested particle, Sr and Eu accumulated farther from the fuel kernel than occurred with irradiation alone. A greater mass fraction of mobile elements, such as Cs and I accumulated in the buffer and IPyC in the safety-tested particle as compared to the as-irradiated particle. When fully developed and tested, this mass balance approach to TRISO particle analysis has the potential to provide insight into fuel behavior.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Changes in nitrate binding with lanthanides in BLPhen complexes

Preorganized ligands such as bis-lactam-1,10-phenanthroline (BLPhen) offer unique selectivity trends in solvent extraction of rare-earth ions, particularly from aqueous nitrate solutions. However, due to the ligand’s lipophilicity it is experimentally challenging to obtain crystal structures of the corresponding lanthanide (Ln):ligand complexes to describe the local structure of the first coordination shell and the role of the nitrate ions in the organic phase. In this work, we report first principles molecular dynamics (FPMD) simulations of the complexation of trivalent lanthanide ions (La, Nd, and Eu) with the BLPhen ligand in the presence of nitrate ions in the dichloroethane (DCE) solvent. We find that two nitrate anions are present in the first solvation shell and the third nitrate anion is far from the first solvation shell in all three [Ln(BLPhen) 2 ] 3+ complexes examined. Moving along the lanthanide series from La to Nd to Eu, the binding pocket formed by the two BLPhen ligands shrinks in size; as a result, the two nitrate configuration changes from one-monodentate/one-bidentate binding mode for La and Nd to all monodentate for Eu. Meanwhile, the total coordination number drops from 11 for La and Nd to 10 for Eu. More interestingly, the bidentate binding in [La(BLPhen) 2 ] 3+ and [Nd(BLPhen) 2 ] 3+ complexes is highly dynamic, frequently switching to monodentate and back. The FPMD insights into the differing modes and dynamics of nitrates in the first coordination shell will be useful for further atomistic understanding of the complex structure, formation, and stability in the organic phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗