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DOE OSTI2020

Materials Data on Eu4O3F7 by Materials Project

Eu4O3F7 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted q6 geometry to three O and six F atoms. There are a spread of Eu–O bond distances ranging from 2.35–2.55 Å. There are a spread of Eu–F bond distances ranging from 2.41–2.54 Å. In the second Eu site, Eu is bonded in a 9-coordinate geometry to three O and six F atoms. There are a spread of Eu–O bond distances ranging from 2.37–2.50 Å. There are a spread of Eu–F bond distances ranging from 2.41–2.64 Å. There are three inequivalent O sites. In the first O site, O is bonded to four Eu atoms to form OEu4 tetrahedra that share corners with eight FEu4 tetrahedra, edges with two equivalent FEu4 tetrahedra, and edges with four OEu4 tetrahedra. In the second O site, O is bonded to four Eu atoms to form OEu4 tetrahedra that share corners with four equivalent OEu4 tetrahedra, corners with four equivalent FEu4 tetrahedra, edges with two equivalent OEu4 tetrahedra, and edges with four FEu4 tetrahedra. In the third O site, O is bonded to four Eu atoms to form OEu4 tetrahedra that share corners with four equivalent OEu4 tetrahedra, corners with eight FEu4 tetrahedra, edges with two equivalent OEu4 tetrahedra, and edges with two equivalent FEu4 tetrahedra. There are five inequivalent F sites. In the first F site, F is bonded to four Eu atoms to form FEu4 tetrahedra that share corners with four equivalent FEu4 tetrahedra, corners with eight OEu4 tetrahedra, edges with two equivalent OEu4 tetrahedra, and edges with two equivalent FEu4 tetrahedra. In the second F site, F is bonded to four Eu atoms to form FEu4 tetrahedra that share corners with four equivalent FEu4 tetrahedra, corners with eight OEu4 tetrahedra, edges with two equivalent OEu4 tetrahedra, and edges with two equivalent FEu4 tetrahedra. In the third F site, F is bonded in a trigonal non-coplanar geometry to three Eu atoms. In the fourth F site, F is bonded in a trigonal non-coplanar geometry to three Eu atoms. In the fifth F site, F is bonded to four Eu atoms to form FEu4 tetrahedra that share corners with four equivalent OEu4 tetrahedra, corners with eight FEu4 tetrahedra, and edges with four OEu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3MoO7 by Materials Project

Eu3MoO7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Eu+2.67+ sites. In the first Eu+2.67+ site, Eu+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.41–2.86 Å. In the second Eu+2.67+ site, Eu+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.31–2.78 Å. In the third 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 two equivalent EuO7 pentagonal bipyramids, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of Eu–O bond distances ranging from 2.26–2.67 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two equivalent EuO7 pentagonal bipyramids, and edges with two equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mo–O bond distances ranging from 1.86–2.13 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Eu+2.67+ and one Mo6+ atom to form a mixture of distorted corner and edge-sharing OEu3Mo tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Eu+2.67+ and one Mo6+ atom. In the third O2- site, O2- is bonded to four Eu+2.67+ atoms to form a mixture of corner and edge-sharing OEu4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Eu+2.67+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded to four Eu+2.67+ atoms to form a mixture of corner and edge-sharing OEu4 tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Eu+2.67+ and two equivalent Mo6+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Eu+2.67+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuAl by Materials Project

EuAl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Eu sites. In the first Eu site, Eu is bonded in a 4-coordinate geometry to five Eu and eight Al atoms. There are a spread of Eu–Eu bond distances ranging from 3.43–3.66 Å. There are a spread of Eu–Al bond distances ranging from 3.26–3.48 Å. In the second Eu site, Eu is bonded in a 6-coordinate geometry to two equivalent Eu and six Al atoms. There are a spread of Eu–Al bond distances ranging from 3.21–3.40 Å. In the third Eu site, Eu is bonded in a 10-coordinate geometry to eight Al atoms. There are a spread of Eu–Al bond distances ranging from 3.45–3.55 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to seven Eu and five Al atoms to form a mixture of corner, edge, and face-sharing AlEu7Al5 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–2.99 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Eu and three Al atoms. The Al–Al bond length is 2.71 Å. In the third Al site, Al is bonded in a distorted q6 geometry to eight Eu and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Al6Si3Au2 by Materials Project

Eu2Au2Al6Si3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 8-coordinate geometry to four equivalent Au, eight Al, and four equivalent Si atoms. All Eu–Au bond lengths are 3.35 Å. There are four shorter (3.40 Å) and four longer (3.43 Å) Eu–Al bond lengths. All Eu–Si bond lengths are 3.37 Å. In the second Eu site, Eu is bonded in a 12-coordinate geometry to eight Al and eight Si atoms. There are four shorter (3.29 Å) and four longer (3.44 Å) Eu–Al bond lengths. There are four shorter (3.31 Å) and four longer (3.38 Å) Eu–Si bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.61 Å) and four longer (2.66 Å) Au–Al bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Al, and one Si atom. All Au–Al bond lengths are 2.59 Å. The Au–Si bond length is 2.51 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Eu and four Au atoms to form a mixture of distorted face, edge, and corner-sharing AlEu2Au4 tetrahedra. In the second Al site, Al is bonded to two equivalent Eu, two equivalent Au, and two equivalent Si atoms to form distorted AlEu2Si2Au2 tetrahedra that share corners with fourteen AlEu2Au4 tetrahedra, edges with four AlEu2Au4 tetrahedra, and faces with four equivalent AlEu2Si2Au2 tetrahedra. Both Al–Si bond lengths are 2.58 Å. In the third Al site, Al is bonded to four Eu and four Si atoms to form distorted AlEu4Si4 tetrahedra that share corners with twelve AlEu2Au4 tetrahedra, edges with six AlEu2Au4 tetrahedra, and faces with four equivalent AlEu4Si4 tetrahedra. All Al–Si bond lengths are 2.58 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Al, and one Si atom. The Si–Si bond length is 2.42 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to four equivalent Eu, one Au, and four equivalent Al atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Al, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Eu8Si4Cl7O16 by Materials Project

Li7Eu8Si4O16Cl7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. The Li–Cl bond length is 2.41 Å. In the second Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share corners with three SiO4 tetrahedra. There is one shorter (1.92 Å) and two longer (1.98 Å) Li–O bond length. The Li–Cl bond length is 2.41 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Li–O bond distances ranging from 1.97–2.31 Å. The Li–Cl bond length is 2.45 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Li–O bond distances ranging from 1.98–2.30 Å. The Li–Cl bond length is 2.47 Å. In the fifth Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share corners with three SiO4 tetrahedra. There is two shorter (1.92 Å) and one longer (1.96 Å) Li–O bond length. The Li–Cl bond length is 2.37 Å. In the sixth Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.94 Å. The Li–Cl bond length is 2.38 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Li–O bond distances ranging from 1.90–2.24 Å. The Li–Cl bond length is 2.92 Å. There are eight inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.51–2.62 Å. There are a spread of Eu–Cl bond distances ranging from 2.91–3.43 Å. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.51–2.61 Å. There are a spread of Eu–Cl bond distances ranging from 2.89–3.42 Å. In the third Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.51–2.85 Å. There are a spread of Eu–Cl bond distances ranging from 3.05–3.22 Å. In the fourth Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.51–2.84 Å. There are a spread of Eu–Cl bond distances ranging from 3.01–3.20 Å. In the fifth Eu2+ site, Eu2+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Eu–O bond distances ranging from 2.45–2.57 Å. The Eu–Cl bond length is 3.14 Å. In the sixth Eu2+ site, Eu2+ is bonded in a 4-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.45–3.20 Å. There are one shorter (3.06 Å) and two longer (3.16 Å) Eu–Cl bond lengths. In the seventh Eu2+ site, Eu2+ is bonded in a 7-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.49–2.80 Å. There are one shorter (3.23 Å) and one longer (3.24 Å) Eu–Cl bond lengths. In the eighth Eu2+ site, Eu2+ is bonded in a 5-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.49–2.76 Å. There are one shorter (3.23 Å) and one longer (3.31 Å) Eu–Cl bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, two Eu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Eu2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Eu2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Eu2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to three Li1+, one Eu2+, and one Si4+ atom to form distorted OLi3EuSi trigonal bipyramids that share a cornercorner with one OLi3EuSi trigonal bipyramid and a cornercorner with one ClEu4 trigonal pyramid. In the sixth O2- site, O2- is bonded to three Li1+, one Eu2+, and one Si4+ atom to form distorted corner-sharing OLi3EuSi trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Eu2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Eu2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, two Eu2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Eu2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Eu2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Eu2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Eu2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Eu2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Eu2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Eu2+, and one Si4+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Li1+ and three Eu2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Li1+ and three Eu2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Eu2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Li1+ and four Eu2+ atoms. In the fifth Cl1- site, Cl1- is bonded to four Eu2+ atoms to form distorted ClEu4 trigonal pyramids that share a cornercorner with one OLi3EuSi trigonal bipyramid. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and three Eu2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and three Eu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuMnBi2 by Materials Project

EuMnBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to four Mn and eight Bi atoms to form distorted EuMn4Bi8 cuboctahedra that share corners with eight equivalent EuMn4Bi8 cuboctahedra, corners with eight MnEu4Bi4 tetrahedra, edges with four equivalent EuMn4Bi8 cuboctahedra, edges with four MnEu4Bi4 tetrahedra, and faces with five equivalent EuMn4Bi8 cuboctahedra. All Eu–Mn bond lengths are 3.66 Å. There are four shorter (3.45 Å) and four longer (3.47 Å) Eu–Bi bond lengths. In the second Eu site, Eu is bonded to four Mn and eight Bi atoms to form distorted EuMn4Bi8 cuboctahedra that share corners with eight equivalent EuMn4Bi8 cuboctahedra, corners with eight MnEu4Bi4 tetrahedra, edges with four equivalent EuMn4Bi8 cuboctahedra, edges with four MnEu4Bi4 tetrahedra, and faces with five equivalent EuMn4Bi8 cuboctahedra. All Eu–Mn bond lengths are 3.66 Å. There are four shorter (3.45 Å) and four longer (3.47 Å) Eu–Bi bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four Eu and four Bi atoms to form distorted MnEu4Bi4 tetrahedra that share corners with eight EuMn4Bi8 cuboctahedra, edges with four EuMn4Bi8 cuboctahedra, edges with four equivalent MnEu4Bi4 tetrahedra, and faces with four equivalent MnEu4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.87 Å. In the second Mn site, Mn is bonded to four Eu and four Bi atoms to form distorted MnEu4Bi4 tetrahedra that share corners with eight EuMn4Bi8 cuboctahedra, edges with four EuMn4Bi8 cuboctahedra, edges with four equivalent MnEu4Bi4 tetrahedra, and faces with four equivalent MnEu4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.87 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Eu and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.28 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Eu and four equivalent Bi atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Eu and four Mn atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Eu and four Mn atoms. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Eu and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaEu3 by Materials Project

BaEu3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to twelve Eu atoms to form BaEu12 cuboctahedra that share corners with six equivalent BaEu12 cuboctahedra, corners with twelve EuBa4Eu8 cuboctahedra, edges with eighteen EuBa4Eu8 cuboctahedra, faces with eight equivalent BaEu12 cuboctahedra, and faces with twelve EuBa4Eu8 cuboctahedra. There are six shorter (4.11 Å) and six longer (4.12 Å) Ba–Eu bond lengths. There are three inequivalent Eu sites. In the first Eu site, Eu is bonded to four equivalent Ba and eight Eu atoms to form distorted EuBa4Eu8 cuboctahedra that share corners with four equivalent BaEu12 cuboctahedra, corners with fourteen equivalent EuBa4Eu8 cuboctahedra, edges with six equivalent BaEu12 cuboctahedra, edges with twelve EuBa4Eu8 cuboctahedra, faces with four equivalent BaEu12 cuboctahedra, and faces with sixteen EuBa4Eu8 cuboctahedra. There are six shorter (4.07 Å) and two longer (4.18 Å) Eu–Eu bond lengths. In the second Eu site, Eu is bonded to four equivalent Ba and eight Eu atoms to form distorted EuBa4Eu8 cuboctahedra that share corners with four equivalent BaEu12 cuboctahedra, corners with fourteen EuBa4Eu8 cuboctahedra, edges with six equivalent BaEu12 cuboctahedra, edges with twelve EuBa4Eu8 cuboctahedra, faces with four equivalent BaEu12 cuboctahedra, and faces with sixteen EuBa4Eu8 cuboctahedra. There are one shorter (4.07 Å) and one longer (4.18 Å) Eu–Eu bond lengths. In the third Eu site, Eu is bonded to four equivalent Ba and eight Eu atoms to form distorted EuBa4Eu8 cuboctahedra that share corners with four equivalent BaEu12 cuboctahedra, corners with fourteen EuBa4Eu8 cuboctahedra, edges with six equivalent BaEu12 cuboctahedra, edges with twelve EuBa4Eu8 cuboctahedra, faces with four equivalent BaEu12 cuboctahedra, and faces with sixteen EuBa4Eu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3BeO5 by Materials Project

BeEu3O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.61–1.69 Å. There are three inequivalent Eu+2.67+ sites. In the first Eu+2.67+ site, Eu+2.67+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.36–2.93 Å. In the second Eu+2.67+ site, Eu+2.67+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.50–2.80 Å. In the third Eu+2.67+ site, Eu+2.67+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.49–2.79 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and five Eu+2.67+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and five Eu+2.67+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to six Eu+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and five Eu+2.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Be2+ and five Eu+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu5Ga3 by Materials Project

Eu5Ga3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Eu sites. In the first Eu site, Eu is bonded in a 6-coordinate geometry to six Ga atoms. There are two shorter (3.17 Å) and four longer (3.39 Å) Eu–Ga bond lengths. In the second Eu site, Eu is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.27–3.56 Å. In the third Eu site, Eu is bonded in a 4-coordinate geometry to four Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.20–3.36 Å. In the fourth Eu site, Eu is bonded in a 4-coordinate geometry to four Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.24–3.33 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight Eu and one Ga atom. The Ga–Ga bond length is 2.76 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to eight Eu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu5Ga9 by Materials Project

Eu5Ga9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to twelve Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.11–3.42 Å. In the second Eu site, Eu is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.14–3.41 Å. In the third Eu site, Eu is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.17–3.36 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Eu and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.77 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to seven Eu and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.64 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Eu and four Ga atoms. Both Ga–Ga bond lengths are 2.67 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to six Eu and four Ga atoms. There are one shorter (2.62 Å) and one longer (2.76 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to six Eu and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaEu2AlP3 by Materials Project

NaEu2AlP3 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 2-coordinate geometry to six P3- atoms. There are a spread of Na–P bond distances ranging from 2.80–3.29 Å. In the second Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with four equivalent EuP6 octahedra, corners with two equivalent EuP7 pentagonal bipyramids, corners with five AlP4 tetrahedra, edges with two equivalent EuP6 octahedra, and faces with two equivalent EuP7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–89°. There are a spread of Na–P bond distances ranging from 2.66–3.14 Å. There are three inequivalent Eu+2.50+ sites. In the first Eu+2.50+ site, Eu+2.50+ is bonded to seven P3- atoms to form distorted EuP7 pentagonal bipyramids that share corners with seven EuP6 octahedra, corners with three AlP4 tetrahedra, a cornercorner with one NaP4 trigonal pyramid, edges with two EuP6 octahedra, edges with two equivalent EuP7 pentagonal bipyramids, edges with two AlP4 tetrahedra, a faceface with one EuP6 octahedra, faces with three equivalent EuP7 pentagonal bipyramids, and a faceface with one NaP4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Eu–P bond distances ranging from 3.14–3.23 Å. In the second Eu+2.50+ site, Eu+2.50+ is bonded to six P3- atoms to form EuP6 octahedra that share corners with two equivalent EuP6 octahedra, corners with eight equivalent EuP7 pentagonal bipyramids, corners with two equivalent AlP4 tetrahedra, edges with two equivalent EuP6 octahedra, edges with two equivalent EuP7 pentagonal bipyramids, edges with two equivalent AlP4 tetrahedra, edges with two equivalent NaP4 trigonal pyramids, and faces with two equivalent EuP7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.96 Å) and four longer (3.13 Å) Eu–P bond lengths. In the third Eu+2.50+ site, Eu+2.50+ is bonded to six P3- atoms to form EuP6 octahedra that share corners with two equivalent EuP6 octahedra, corners with six equivalent EuP7 pentagonal bipyramids, corners with two equivalent AlP4 tetrahedra, corners with four equivalent NaP4 trigonal pyramids, edges with two equivalent EuP6 octahedra, edges with two equivalent EuP7 pentagonal bipyramids, and edges with four AlP4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Eu–P bond distances ranging from 2.99–3.12 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four P3- atoms to form AlP4 tetrahedra that share corners with four EuP6 octahedra, corners with two equivalent EuP7 pentagonal bipyramids, corners with two equivalent NaP4 trigonal pyramids, edges with two equivalent EuP6 octahedra, edges with two equivalent EuP7 pentagonal bipyramids, and edges with two AlP4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.38 Å) and one longer (2.46 Å) Al–P bond lengths. In the second Al3+ site, Al3+ is bonded to four P3- atoms to form AlP4 tetrahedra that share corners with four equivalent EuP7 pentagonal bipyramids, corners with three equivalent NaP4 trigonal pyramids, edges with four EuP6 octahedra, edges with two equivalent EuP7 pentagonal bipyramids, and an edgeedge with one AlP4 tetrahedra. There are a spread of Al–P bond distances ranging from 2.34–2.46 Å. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to two Na1+, three Eu+2.50+, and two Al3+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Na1+, four Eu+2.50+, and two equivalent Al3+ atoms. In the third P3- site, P3- is bonded in a 1-coordinate geometry to six Eu+2.50+, one Al3+, and one P3- atom. The P–P bond length is 2.32 Å. In the fourth P3- site, P3- is bonded in a 8-coordinate geometry to three Na1+, four Eu+2.50+, and one Al3+ atom. In the fifth P3- site, P3- is bonded in a 8-coordinate geometry to one Na1+, six Eu+2.50+, and one P3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Ni17 by Materials Project

Eu2Ni17 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Eu–Ni bond distances ranging from 2.95–3.24 Å. In the second Eu site, Eu is bonded in a 8-coordinate geometry to twenty Ni atoms. There are a spread of Eu–Ni bond distances ranging from 2.90–3.16 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to one Eu and thirteen Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.35–2.72 Å. In the second Ni site, Ni is bonded to two equivalent Eu and ten Ni atoms to form NiEu2Ni10 cuboctahedra that share corners with fourteen NiEu2Ni10 cuboctahedra, edges with six NiEu3Ni9 cuboctahedra, and faces with ten NiEu2Ni10 cuboctahedra. There are four shorter (2.40 Å) and four longer (2.41 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to two equivalent Eu and ten Ni atoms to form NiEu2Ni10 cuboctahedra that share corners with fourteen NiEu2Ni10 cuboctahedra, edges with six NiEu3Ni9 cuboctahedra, and faces with ten NiEu2Ni10 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to two Eu and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.60 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to two Eu and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.41–2.60 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to two Eu and ten Ni atoms. There are two shorter (2.48 Å) and two longer (2.60 Å) Ni–Ni bond lengths. In the seventh Ni site, Ni is bonded to three Eu and nine Ni atoms to form a mixture of edge, face, and corner-sharing NiEu3Ni9 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.44 Å) Ni–Ni bond lengths. In the eighth Ni site, Ni is bonded to three Eu and nine Ni atoms to form a mixture of edge, face, and corner-sharing NiEu3Ni9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Eu7Cl34 by Materials Project

Ba8Eu7Cl34 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.12–3.66 Å. There are three inequivalent Eu+2.57+ sites. In the first Eu+2.57+ site, Eu+2.57+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Eu–Cl bond lengths are 2.97 Å. In the second Eu+2.57+ site, Eu+2.57+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (2.91 Å) and four longer (2.94 Å) Eu–Cl bond lengths. In the third Eu+2.57+ site, Eu+2.57+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Eu–Cl bond distances ranging from 2.79–2.96 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent Ba2+ and two Eu+2.57+ atoms to form a mixture of corner and edge-sharing ClBa2Eu2 tetrahedra. In the second Cl1- site, Cl1- is bonded to four equivalent Ba2+ atoms to form ClBa4 tetrahedra that share corners with twelve ClBa2Eu2 tetrahedra and edges with six ClBa3Eu tetrahedra. In the third Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Eu+2.57+ atom to form distorted ClBa3Eu tetrahedra that share corners with eleven ClBa2Eu2 tetrahedra and edges with five ClBa4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Eu+2.57+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Eu+2.57+ atoms. In the sixth Cl1- site, Cl1- is bonded to two equivalent Ba2+ and two equivalent Eu+2.57+ atoms to form a mixture of corner and edge-sharing ClBa2Eu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2As7Pd12 by Materials Project

Eu2Pd12As7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to twelve Pd and six equivalent As atoms. There are a spread of Eu–Pd bond distances ranging from 3.36–3.62 Å. There are three shorter (3.21 Å) and three longer (3.22 Å) Eu–As bond lengths. In the second Eu site, Eu is bonded in a 12-coordinate geometry to twelve Pd and six equivalent As atoms. There are a spread of Eu–Pd bond distances ranging from 3.35–3.69 Å. All Eu–As bond lengths are 3.21 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three Eu, five Pd, and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.90–3.09 Å. There are a spread of Pd–As bond distances ranging from 2.52–2.65 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three Eu, five Pd, and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.92–3.05 Å. There are a spread of Pd–As bond distances ranging from 2.52–2.65 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to one Eu, seven Pd, and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.95–3.17 Å. There are a spread of Pd–As bond distances ranging from 2.49–2.76 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to one Eu, seven Pd, and four As atoms. There are a spread of Pd–As bond distances ranging from 2.52–2.79 Å. There are three inequivalent As sites. In the first As site, As is bonded in an octahedral geometry to six Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to two equivalent Eu and seven Pd atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Eu and seven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Co5Ge3 by Materials Project

Eu2Co5Ge3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to twelve Co and four equivalent Ge atoms. There are a spread of Eu–Co bond distances ranging from 3.10–3.28 Å. All Eu–Ge bond lengths are 3.14 Å. In the second Eu site, Eu is bonded in a 8-coordinate geometry to eight Co and eight Ge atoms. All Eu–Co bond lengths are 3.29 Å. There are four shorter (3.16 Å) and four longer (3.18 Å) Eu–Ge bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to four Eu, six Co, and two equivalent Ge atoms. There are two shorter (2.33 Å) and four longer (2.84 Å) Co–Co bond lengths. Both Co–Ge bond lengths are 2.36 Å. In the second Co site, Co is bonded to four Eu and four Ge atoms to form a mixture of distorted edge and face-sharing CoEu4Ge4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.38 Å) Co–Ge bond lengths. In the third Co site, Co is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Co, and one Ge atom. The Co–Ge bond length is 2.56 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.80 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Co, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Eu and five Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Ni12P5 by Materials Project

Eu2Ni12P5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 8-coordinate geometry to four Ni and four P atoms. There are two shorter (3.00 Å) and two longer (3.02 Å) Eu–Ni bond lengths. There are two shorter (2.97 Å) and two longer (3.00 Å) Eu–P bond lengths. In the second Eu site, Eu is bonded in a 7-coordinate geometry to seven P atoms. There are a spread of Eu–P bond distances ranging from 3.08–3.12 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Eu and two P atoms. There are one shorter (2.20 Å) and one longer (2.29 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 3-coordinate geometry to three P atoms. There are one shorter (2.15 Å) and two longer (2.32 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a distorted water-like geometry to two equivalent P atoms. Both Ni–P bond lengths are 2.31 Å. In the fourth Ni site, Ni is bonded in a distorted water-like geometry to two equivalent P atoms. Both Ni–P bond lengths are 2.27 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ni–P bond distances ranging from 2.22–2.41 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.42 Å. In the seventh Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three equivalent P atoms. There are one shorter (2.20 Å) and two longer (2.34 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three P atoms. There are one shorter (2.18 Å) and two longer (2.31 Å) Ni–P bond lengths. In the ninth Ni site, Ni is bonded in a distorted trigonal planar geometry to three P atoms. There are one shorter (2.26 Å) and two longer (2.30 Å) Ni–P bond lengths. In the tenth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Eu and two P atoms. There are one shorter (2.21 Å) and one longer (2.29 Å) Ni–P bond lengths. In the eleventh Ni site, Ni is bonded in a distorted trigonal planar geometry to three P atoms. There are one shorter (2.28 Å) and two longer (2.30 Å) Ni–P bond lengths. In the twelfth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three P atoms. There are one shorter (2.19 Å) and two longer (2.32 Å) Ni–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Eu and seven Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Eu and seven Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to three Eu and six Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Eu and seven Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Eu and seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3(AsPd)4 by Materials Project

Eu3(PdAs)4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to eight Pd and six As atoms. There are a spread of Eu–Pd bond distances ranging from 3.33–3.39 Å. There are four shorter (3.21 Å) and two longer (3.31 Å) Eu–As bond lengths. In the second Eu site, Eu is bonded to four equivalent Pd and eight equivalent As atoms to form a mixture of face and edge-sharing EuAs8Pd4 cuboctahedra. There are two shorter (3.21 Å) and two longer (3.22 Å) Eu–Pd bond lengths. All Eu–As bond lengths are 3.29 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Eu and three As atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded to four equivalent Eu, four equivalent Pd, and four equivalent As atoms to form a mixture of distorted face and corner-sharing PdEu4As4Pd4 cuboctahedra. All Pd–Pd bond lengths are 3.02 Å. There are two shorter (2.58 Å) and two longer (2.59 Å) Pd–As bond lengths. In the third Pd site, Pd is bonded to four equivalent Eu, four equivalent Pd, and four equivalent As atoms to form a mixture of distorted face and corner-sharing PdEu4As4Pd4 cuboctahedra. All Pd–As bond lengths are 2.66 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to four equivalent Eu and five Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to six Eu, two equivalent Pd, and one As atom. The As–As bond length is 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbEu4S5 by Materials Project

TbEu4S5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded to six S atoms to form TbS6 octahedra that share corners with two equivalent EuS6 octahedra, corners with four equivalent TbS6 octahedra, edges with four equivalent TbS6 octahedra, and edges with eight equivalent EuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.79 Å) and four longer (2.89 Å) Tb–S bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to six S atoms to form EuS6 octahedra that share corners with six EuS6 octahedra, edges with four equivalent TbS6 octahedra, and edges with eight EuS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Eu–S bond distances ranging from 2.87–2.90 Å. In the second Eu site, Eu is bonded to six S atoms to form EuS6 octahedra that share a cornercorner with one TbS6 octahedra, corners with five EuS6 octahedra, and edges with twelve EuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Eu–S bond distances ranging from 2.89–2.98 Å. There are five inequivalent S sites. In the first S site, S is bonded to one Tb and five Eu atoms to form a mixture of edge and corner-sharing STbEu5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second S site, S is bonded to four equivalent Tb and two equivalent Eu atoms to form STb4Eu2 octahedra that share corners with six STb4Eu2 octahedra and edges with twelve STbEu5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S site, S is bonded to six Eu atoms to form a mixture of edge and corner-sharing SEu6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth S site, S is bonded to one Tb and five Eu atoms to form a mixture of edge and corner-sharing STbEu5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.89 Å) and one longer (2.98 Å) S–Eu bond lengths. In the fifth S site, S is bonded to six Eu atoms to form SEu6 octahedra that share corners with six STb4Eu2 octahedra and edges with twelve STbEu5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of S–Eu bond distances ranging from 2.89–2.91 Å.

36 MATERIALS SCIENCE↗