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DOE OSTI2020

Materials Data on Eu3MoO7 by Materials Project

Eu3MoO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Eu+2.67+ sites. In the first Eu+2.67+ site, Eu+2.67+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with two equivalent MoO6 octahedra, corners with three equivalent EuO7 pentagonal bipyramids, edges with two equivalent MoO6 octahedra, and edges with two equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Eu–O bond distances ranging from 2.28–2.74 Å. In the second Eu+2.67+ site, Eu+2.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.75 Å) Eu–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent EuO7 pentagonal bipyramids, and edges with four equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 27°. There is four shorter (1.93 Å) and two longer (1.98 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Eu+2.67+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded to four Eu+2.67+ atoms to form a mixture of corner and edge-sharing OEu4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Eu+2.67+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuGaSn by Materials Project

EuGaSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to six equivalent Sn atoms to form edge-sharing EuSn6 octahedra. All Eu–Sn bond lengths are 3.37 Å. In the second Eu site, Eu is bonded in a 12-coordinate geometry to six equivalent Ga and six equivalent Sn atoms. All Eu–Ga bond lengths are 3.07 Å. All Eu–Sn bond lengths are 3.57 Å. Ga is bonded in a 6-coordinate geometry to three equivalent Eu and three equivalent Sn atoms. All Ga–Sn bond lengths are 2.77 Å. Sn is bonded in a 6-coordinate geometry to six Eu and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuGaGe by Materials Project

EuGaGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to six equivalent Ge atoms to form distorted edge-sharing EuGe6 octahedra. All Eu–Ge bond lengths are 3.19 Å. In the second Eu site, Eu is bonded in a 12-coordinate geometry to six equivalent Ga and six equivalent Ge atoms. All Eu–Ga bond lengths are 3.08 Å. All Eu–Ge bond lengths are 3.49 Å. Ga is bonded in a 6-coordinate geometry to three equivalent Eu and three equivalent Ge atoms. All Ga–Ge bond lengths are 2.56 Å. Ge is bonded in a 6-coordinate geometry to six Eu and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuMg2 by Materials Project

EuMg2 is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Eu atoms to form a mixture of corner, edge, and face-sharing MgEu6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. There are two shorter (3.65 Å) and four longer (3.66 Å) Mg–Eu bond lengths. In the second Mg site, Mg is bonded to six Mg and six equivalent Eu atoms to form a mixture of corner, edge, and face-sharing MgEu6Mg6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.15 Å. There are four shorter (3.69 Å) and two longer (3.70 Å) Mg–Eu bond lengths. In the third Mg site, Mg is bonded to six Mg and six equivalent Eu atoms to form a mixture of corner, edge, and face-sharing MgEu6Mg6 cuboctahedra. All Mg–Eu bond lengths are 3.70 Å. Eu is bonded in a 12-coordinate geometry to twelve Mg and four equivalent Eu atoms. There are three shorter (3.82 Å) and one longer (3.94 Å) Eu–Eu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Zn2As3 by Materials Project

Eu2Zn2As3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Eu+2.50+ sites. In the first Eu+2.50+ site, Eu+2.50+ is bonded to six As3- atoms to form EuAs6 octahedra that share corners with six equivalent EuAs7 pentagonal bipyramids, corners with seven ZnAs4 tetrahedra, edges with four equivalent EuAs6 octahedra, an edgeedge with one EuAs7 pentagonal bipyramid, edges with five ZnAs4 tetrahedra, and a faceface with one EuAs7 pentagonal bipyramid. There are a spread of Eu–As bond distances ranging from 3.04–3.08 Å. In the second Eu+2.50+ site, Eu+2.50+ is bonded to seven As3- atoms to form EuAs7 pentagonal bipyramids that share corners with six equivalent EuAs6 octahedra, corners with seven ZnAs4 tetrahedra, an edgeedge with one EuAs6 octahedra, edges with four equivalent EuAs7 pentagonal bipyramids, edges with three ZnAs4 tetrahedra, a faceface with one EuAs6 octahedra, and faces with three equivalent EuAs7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of Eu–As bond distances ranging from 3.15–3.32 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with three equivalent EuAs6 octahedra, corners with three equivalent EuAs7 pentagonal bipyramids, corners with four ZnAs4 tetrahedra, edges with three equivalent EuAs6 octahedra, edges with two equivalent EuAs7 pentagonal bipyramids, and edges with two equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–52°. There are a spread of Zn–As bond distances ranging from 2.56–2.64 Å. In the second Zn2+ site, Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent EuAs6 octahedra, corners with four equivalent EuAs7 pentagonal bipyramids, corners with four ZnAs4 tetrahedra, edges with two equivalent EuAs6 octahedra, an edgeedge with one EuAs7 pentagonal bipyramid, and edges with three ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–56°. There are a spread of Zn–As bond distances ranging from 2.55–2.70 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to six Eu+2.50+, one Zn2+, and one As3- atom. The As–As bond length is 2.58 Å. In the second As3- site, As3- is bonded in a 7-coordinate geometry to four Eu+2.50+ and three Zn2+ atoms. In the third As3- site, As3- is bonded to three equivalent Eu+2.50+ and four Zn2+ atoms to form distorted edge-sharing AsEu3Zn4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Role of spin-orbit coupling on crystal-field splitting and phase-stability of rare-earth based layered intermetallic

Layered and incommensurate heterostructures have attracted much attention for the occurrence of superconductivity and charge density waves with the possibility of intercalating foreign atoms. However, lanthanide-based heterostructures where (Eu x Sm 1-x )S and TaS 2 are alternatively stacked have been scarcely investigated. In this work, we performed phase stability, bonding behavior and electronic-structure analysis of (Eu x Sm 1-x )TaS 3 using first-principles density-functional theory methods. Our phase stability analysis suggests 50 at.% solubility of Eu in (Eu x Sm 1-x )TaS 3 compared to Eu solubility in all proportions in cubic SmS. The instability of Eu beyond 50 at.% in (Eu x Sm 1-x )TaS 3 was attributed to higher density of Eu-4f states at the Fermi-level. Based on band position calculated from spin-orbit coupling effect, we constructed a qualitative schematic of possible crystal-field analysis. The local change in bond-length and bond-angle around Eu-S in (Eu x Sm 1-x )TaS 3 correlate well with our crystal-field analysis. We believe that quantum mechanical insights provided in this work will be useful to understand other complex heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuGa3Co2 by Materials Project

EuCo2Ga3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded in a 1-coordinate geometry to two equivalent Eu, eight equivalent Co, and eleven Ga atoms. Both Eu–Eu bond lengths are 3.56 Å. There are four shorter (3.42 Å) and four longer (3.59 Å) Eu–Co bond lengths. There are a spread of Eu–Ga bond distances ranging from 3.07–3.48 Å. Co is bonded in a 6-coordinate geometry to four equivalent Eu and six Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.39–2.53 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to four equivalent Eu, four equivalent Co, and three Ga atoms. There are one shorter (2.60 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Eu, four equivalent Co, and four Ga atoms. Both Ga–Ga bond lengths are 2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Al42O65 by Materials Project

Eu2Al42O65 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Eu–O bond distances ranging from 2.39–2.82 Å. In the second Eu site, Eu is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.94 Å. There are forty-two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.08 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.12 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.11 Å. In the fifth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Al–O bond distances ranging from 1.81–1.84 Å. In the sixth Al site, Al is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.75 Å) and one longer (1.77 Å) Al–O bond length. In the seventh Al site, Al is bonded in a trigonal non-coplanar geometry to three O atoms. All Al–O bond lengths are 1.77 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.03 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.08 Å. In the eleventh Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There is one shorter (1.79 Å) and three longer (1.84 Å) Al–O bond length. In the twelfth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Al–O bond distances ranging from 1.78–1.91 Å. In the thirteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the fourteenth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.75–2.16 Å. In the fifteenth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.75–2.16 Å. In the sixteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.11 Å. In the seventeenth Al site, Al is bonded in a trigonal planar geometry to three O atoms. There are a spread of Al–O bond distances ranging from 1.69–1.73 Å. In the eighteenth Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.74–2.31 Å. In the nineteenth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.74–2.16 Å. In the twentieth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.79–2.07 Å. In the twenty-first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the twenty-second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Al–O bond distances ranging from 1.76–1.85 Å. In the twenty-third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–2.01 Å. In the twenty-fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.78–2.12 Å. In the twenty-fifth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.73–2.19 Å. In the twenty-sixth Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.76–2.41 Å. In the twenty-seventh Al site, Al is bonded in a trigonal planar geometry to three O atoms. There are a spread of Al–O bond distances ranging from 1.70–1.72 Å. In the twenty-eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the twenty-ninth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.79–2.19 Å. In the thirtieth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.98 Å. In the thirty-first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Al–O bond distances ranging from 1.80–1.92 Å. In the thirty-second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Al–O bond distances ranging from 1.79–1.86 Å. In the thirty-third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.02 Å. In the thirty-fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.02 Å. In the thirty-fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the thirty-sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.00 Å. In the thirty-seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. In the thirty-eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. In the thirty-ninth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There is three shorter (1.82 Å) and one longer (1.84 Å) Al–O bond length. In the fortieth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.07 Å. In the forty-first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.06 Å. In the forty-second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.09 Å. There are sixty-five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Al atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the ninth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twelfth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to four Al atoms. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Al atoms. In the twentieth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Eu and three Al atoms. In the twenty-second O site, O is bonded in a water-like geometry to two Al atoms. In the twenty-third O site, O is bonded in a water-like geometry to two Al atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Eu and two Al atoms. In the twenty-fifth O site, O is bonded in a 4

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3AlO5 by Materials Project

Eu3AlO5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Eu+2.33+ sites. In the first Eu+2.33+ site, Eu+2.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.36–2.73 Å. In the second Eu+2.33+ site, Eu+2.33+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.78 Å) and eight longer (2.81 Å) Eu–O bond lengths. Al3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.76 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Eu+2.33+ atoms to form corner-sharing OEu6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Eu+2.33+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiEu2Ga7 by Materials Project

LiEu2Ga7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Li is bonded to four equivalent Eu and eight Ga atoms to form distorted LiEu4Ga8 tetrahedra that share corners with twelve GaEu4Ga8 cuboctahedra, corners with four equivalent LiEu4Ga8 tetrahedra, edges with two equivalent GaEu4Ga8 cuboctahedra, faces with four equivalent GaLi4Eu4Ga4 cuboctahedra, and faces with four equivalent LiEu4Ga8 tetrahedra. All Li–Eu bond lengths are 3.53 Å. There are four shorter (2.60 Å) and four longer (3.04 Å) Li–Ga bond lengths. Eu is bonded in a 8-coordinate geometry to two equivalent Li and fourteen Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.26–3.53 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Li, four equivalent Eu, and three Ga atoms. There are one shorter (2.51 Å) and two longer (2.60 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Eu and five Ga atoms. All Ga–Ga bond lengths are 2.65 Å. In the third Ga site, Ga is bonded to four equivalent Eu and eight Ga atoms to form distorted GaEu4Ga8 cuboctahedra that share corners with eight GaLi4Eu4Ga4 cuboctahedra, corners with eight equivalent LiEu4Ga8 tetrahedra, edges with two equivalent GaLi4Eu4Ga4 cuboctahedra, and faces with eight GaEu4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.04 Å. In the fourth Ga site, Ga is bonded to four equivalent Li, four equivalent Eu, and four equivalent Ga atoms to form GaLi4Eu4Ga4 cuboctahedra that share corners with sixteen GaLi4Eu4Ga4 cuboctahedra, edges with two equivalent GaEu4Ga8 cuboctahedra, faces with four equivalent GaLi4Eu4Ga4 cuboctahedra, and faces with four equivalent LiEu4Ga8 tetrahedra. In the fifth Ga site, Ga is bonded to four equivalent Eu and eight Ga atoms to form distorted GaEu4Ga8 cuboctahedra that share corners with twelve GaLi4Eu4Ga4 cuboctahedra, corners with four equivalent LiEu4Ga8 tetrahedra, edges with two equivalent LiEu4Ga8 tetrahedra, and faces with eight GaEu4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuGa3Ni2 by Materials Project

EuNi2Ga3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded in a 7-coordinate geometry to two equivalent Eu, eight equivalent Ni, and eleven Ga atoms. Both Eu–Eu bond lengths are 3.61 Å. There are four shorter (3.51 Å) and four longer (3.57 Å) Eu–Ni bond lengths. There are a spread of Eu–Ga bond distances ranging from 3.12–3.54 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Eu and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.39–2.56 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Eu, four equivalent Ni, and four Ga atoms. There are two shorter (2.60 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to four equivalent Eu, four equivalent Ni, and three Ga atoms. Both Ga–Ga bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuMg5 by Materials Project

Mg5Eu is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted hexagonal planar geometry to six equivalent Mg atoms. All Mg–Mg bond lengths are 3.10 Å. In the second Mg site, Mg is bonded in a distorted q6 geometry to nine Mg and three equivalent Eu atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.27 Å. All Mg–Eu bond lengths are 3.73 Å. In the third Mg site, Mg is bonded to eight Mg and four equivalent Eu atoms to form a mixture of distorted face and corner-sharing MgEu4Mg8 cuboctahedra. There are two shorter (2.98 Å) and four longer (3.23 Å) Mg–Mg bond lengths. All Mg–Eu bond lengths are 3.91 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Eu atoms to form a mixture of distorted face and corner-sharing MgEu2Mg10 cuboctahedra. There are two shorter (3.10 Å) and four longer (3.23 Å) Mg–Mg bond lengths. Both Mg–Eu bond lengths are 3.73 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three equivalent Eu atoms. There are one shorter (3.47 Å) and two longer (3.53 Å) Mg–Mg bond lengths. There are two shorter (3.72 Å) and one longer (3.74 Å) Mg–Eu bond lengths. Eu is bonded in a 10-coordinate geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu5Si3 by Materials Project

Eu5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Eu+2.40+ sites. In the first Eu+2.40+ site, Eu+2.40+ is bonded to five Si4- atoms to form a mixture of edge, face, and corner-sharing EuSi5 trigonal bipyramids. There are a spread of Eu–Si bond distances ranging from 3.17–3.27 Å. In the second Eu+2.40+ site, Eu+2.40+ is bonded in a distorted square co-planar geometry to four equivalent Si4- atoms. All Eu–Si bond lengths are 3.16 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Eu+2.40+ and one Si4- atom. The Si–Si bond length is 2.44 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to eight equivalent Eu+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuGa by Materials Project

EuGa crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 7-coordinate geometry to eight Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.17–3.62 Å. In the second Eu site, Eu is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.19–3.53 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Eu and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.66 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to eight Eu and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu7Cu44As23 by Materials Project

Eu7Cu44As23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Eu+2.43+ sites. In the first Eu+2.43+ site, Eu+2.43+ is bonded in a 8-coordinate geometry to eight As+2.65- atoms. There are four shorter (3.19 Å) and four longer (3.46 Å) Eu–As bond lengths. In the second Eu+2.43+ site, Eu+2.43+ is bonded in a body-centered cubic geometry to eight equivalent As+2.65- atoms. All Eu–As bond lengths are 3.15 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four As+2.65- atoms to form a mixture of edge and corner-sharing CuAs4 tetrahedra. There are three shorter (2.48 Å) and one longer (2.55 Å) Cu–As bond lengths. In the second Cu1+ site, Cu1+ is bonded to four As+2.65- atoms to form a mixture of distorted edge and corner-sharing CuAs4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.51 Å) Cu–As bond lengths. In the third Cu1+ site, Cu1+ is bonded to four As+2.65- atoms to form a mixture of distorted edge and corner-sharing CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.52–2.69 Å. There are four inequivalent As+2.65- sites. In the first As+2.65- site, As+2.65- is bonded in a cuboctahedral geometry to twelve equivalent Cu1+ atoms. In the second As+2.65- site, As+2.65- is bonded in a body-centered cubic geometry to eight equivalent Cu1+ atoms. In the third As+2.65- site, As+2.65- is bonded in a 10-coordinate geometry to two equivalent Eu+2.43+ and eight Cu1+ atoms. In the fourth As+2.65- site, As+2.65- is bonded in a 10-coordinate geometry to four Eu+2.43+ and six Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu5Ge3 by Materials Project

Eu5Ge3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to five Ge atoms to form a mixture of distorted edge, face, and corner-sharing EuGe5 trigonal bipyramids. There are a spread of Eu–Ge bond distances ranging from 3.19–3.32 Å. In the second Eu site, Eu is bonded in a distorted square co-planar geometry to six Ge atoms. There are four shorter (3.17 Å) and two longer (3.77 Å) Eu–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Eu and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to ten Eu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3Si4 by Materials Project

Eu3Si4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Eu+2.67+ sites. In the first Eu+2.67+ site, Eu+2.67+ is bonded to twelve Si2- atoms to form a mixture of edge and face-sharing EuSi12 cuboctahedra. There are a spread of Eu–Si bond distances ranging from 3.20–3.42 Å. In the second Eu+2.67+ site, Eu+2.67+ is bonded in a 7-coordinate geometry to seven Si2- atoms. There are a spread of Eu–Si bond distances ranging from 3.11–3.24 Å. There are two inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to seven Eu+2.67+ and two equivalent Si2- atoms. Both Si–Si bond lengths are 2.40 Å. In the second Si2- site, Si2- is bonded in a 9-coordinate geometry to six Eu+2.67+ and three Si2- atoms. The Si–Si bond length is 2.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Ga7Ag by Materials Project

Eu2AgGa7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to two equivalent Ag and fourteen Ga atoms. Both Eu–Ag bond lengths are 3.51 Å. There are a spread of Eu–Ga bond distances ranging from 3.32–3.51 Å. Ag is bonded to four equivalent Eu and eight Ga atoms to form distorted AgEu4Ga8 cuboctahedra that share corners with four equivalent AgEu4Ga8 cuboctahedra, corners with twelve GaEu4Ga8 cuboctahedra, edges with two equivalent GaEu4Ga8 cuboctahedra, faces with four equivalent AgEu4Ga8 cuboctahedra, and faces with four equivalent GaEu4Ga4Ag4 cuboctahedra. There are four shorter (2.64 Å) and four longer (3.08 Å) Ag–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Eu, two equivalent Ag, and three Ga atoms. There are one shorter (2.50 Å) and two longer (2.64 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Eu and five Ga atoms. All Ga–Ga bond lengths are 2.64 Å. In the third Ga site, Ga is bonded to four equivalent Eu and eight Ga atoms to form distorted GaEu4Ga8 cuboctahedra that share corners with eight equivalent AgEu4Ga8 cuboctahedra, corners with eight GaEu4Ga8 cuboctahedra, edges with two equivalent GaEu4Ga4Ag4 cuboctahedra, and faces with eight GaEu4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.08 Å. In the fourth Ga site, Ga is bonded to four equivalent Eu, four equivalent Ag, and four equivalent Ga atoms to form GaEu4Ga4Ag4 cuboctahedra that share corners with sixteen GaEu4Ga8 cuboctahedra, edges with two equivalent GaEu4Ga8 cuboctahedra, faces with four equivalent AgEu4Ga8 cuboctahedra, and faces with four equivalent GaEu4Ga4Ag4 cuboctahedra. In the fifth Ga site, Ga is bonded to four equivalent Eu and eight Ga atoms to form distorted GaEu4Ga8 cuboctahedra that share corners with four equivalent AgEu4Ga8 cuboctahedra, corners with twelve GaEu4Ga8 cuboctahedra, edges with two equivalent AgEu4Ga8 cuboctahedra, and faces with eight GaEu4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗