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DOE OSTI2020

Materials Data on BaEu2Mn2O7 by Materials Project

BaEu2Mn2O7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–2.99 Å. There are four inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.32–2.83 Å. In the second Eu3+ site, Eu3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.83 Å. In the third Eu3+ site, Eu3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.83 Å. In the fourth Eu3+ site, Eu3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.83 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mn–O bond distances ranging from 2.00–2.07 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mn–O bond distances ranging from 1.99–2.05 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mn–O bond distances ranging from 2.00–2.05 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mn–O bond distances ranging from 2.00–2.05 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+, two Eu3+, and two Mn3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Eu2Mn2 octahedra. The corner-sharing octahedral tilt angles are 59°. In the second O2- site, O2- is bonded to two Ba2+, two Eu3+, and two Mn3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Eu2Mn2 octahedra. The corner-sharing octahedral tilt angles are 59°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Eu3+ and one Mn3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Eu3+ and one Mn3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Eu3+, and two Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Eu3+, and two Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Eu3+ and one Mn3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Eu3+ and one Mn3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu4Al2O9 by Materials Project

Eu4Al2O9 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 to six O2- atoms to form EuO6 octahedra that share corners with five AlO4 tetrahedra and edges with two equivalent EuO7 hexagonal pyramids. There are a spread of Eu–O bond distances ranging from 2.29–2.45 Å. In the second Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 hexagonal pyramids that share corners with three AlO4 tetrahedra, edges with two equivalent EuO6 octahedra, and edges with two AlO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.33–2.61 Å. In the third Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.34–2.74 Å. In the fourth Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.86 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one EuO7 hexagonal pyramid, corners with three equivalent EuO6 octahedra, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one EuO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent EuO7 hexagonal pyramids, corners with two equivalent EuO6 octahedra, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one EuO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Eu3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Eu3+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra. In the ninth O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuAl4 by Materials Project

EuAl4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to sixteen Al atoms. There are eight shorter (3.35 Å) and eight longer (3.57 Å) Eu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Eu and eight Al atoms to form a mixture of distorted edge, face, and corner-sharing AlEu4Al8 cuboctahedra. There are four shorter (2.67 Å) and four longer (3.09 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to four equivalent Eu and five Al atoms. The Al–Al bond length is 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuCd11 by Materials Project

EuCd11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eighteen Cd atoms. There are a spread of Eu–Cd bond distances ranging from 3.72–3.91 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 6-coordinate geometry to two equivalent Eu and twelve Cd atoms. There are four shorter (3.19 Å) and eight longer (3.28 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Eu and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.92–3.46 Å. In the third Cd site, Cd is bonded in a distorted q6 geometry to ten Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Eu2Si4O13F by Materials Project

K5Eu2Si4O13F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to ten O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 3.00–3.45 Å. Both K–F bond lengths are 2.97 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to eight O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.89–3.05 Å. The K–F bond length is 2.69 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.98–3.37 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.99 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.78–3.09 Å. The K–F bond length is 2.69 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to five O2- and one F1- atom to form EuO5F octahedra that share a cornercorner with one EuO5F octahedra and corners with five SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Eu–O bond distances ranging from 2.27–2.35 Å. The Eu–F bond length is 2.54 Å. In the second Eu3+ site, Eu3+ is bonded to five O2- and one F1- atom to form EuO5F octahedra that share a cornercorner with one EuO5F octahedra and corners with five SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Eu–O bond distances ranging from 2.29–2.35 Å. The Eu–F bond length is 2.56 Å. 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 equivalent EuO5F octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–52°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent EuO5F octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–25°. There is three shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent EuO5F octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent EuO5F octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Eu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Eu3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Eu3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Eu3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Eu3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Eu3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+ and two Si4+ atoms. F1- is bonded to four K1+ and two Eu3+ atoms to form corner-sharing FK4Eu2 octahedra. The corner-sharing octahedral tilt angles are 7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2GeSe4 by Materials Project

Eu2GeSe4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to seven Se2- atoms to form distorted EuSe7 pentagonal bipyramids that share corners with eight EuSe7 pentagonal bipyramids, a cornercorner with one GeSe4 tetrahedra, edges with two equivalent EuSe7 pentagonal bipyramids, edges with three GeSe4 tetrahedra, and faces with two equivalent EuSe7 pentagonal bipyramids. There are a spread of Eu–Se bond distances ranging from 3.09–3.30 Å. In the second Eu2+ site, Eu2+ is bonded to seven Se2- atoms to form distorted EuSe7 pentagonal bipyramids that share corners with eight EuSe7 pentagonal bipyramids, corners with three GeSe4 tetrahedra, edges with two equivalent EuSe7 pentagonal bipyramids, edges with two GeSe4 tetrahedra, and faces with two equivalent EuSe7 pentagonal bipyramids. There are a spread of Eu–Se bond distances ranging from 3.10–3.25 Å. In the third Eu2+ site, Eu2+ is bonded to seven Se2- atoms to form distorted EuSe7 pentagonal bipyramids that share corners with eight EuSe7 pentagonal bipyramids, a cornercorner with one GeSe4 tetrahedra, edges with two equivalent EuSe7 pentagonal bipyramids, edges with three GeSe4 tetrahedra, and faces with two equivalent EuSe7 pentagonal bipyramids. There are a spread of Eu–Se bond distances ranging from 3.09–3.24 Å. In the fourth Eu2+ site, Eu2+ is bonded to seven Se2- atoms to form distorted EuSe7 pentagonal bipyramids that share corners with eight EuSe7 pentagonal bipyramids, corners with three GeSe4 tetrahedra, edges with two equivalent EuSe7 pentagonal bipyramids, edges with two GeSe4 tetrahedra, and faces with two equivalent EuSe7 pentagonal bipyramids. There are a spread of Eu–Se bond distances ranging from 3.10–3.25 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with four EuSe7 pentagonal bipyramids and edges with five EuSe7 pentagonal bipyramids. There are a spread of Ge–Se bond distances ranging from 2.39–2.41 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with four EuSe7 pentagonal bipyramids and edges with five EuSe7 pentagonal bipyramids. There are three shorter (2.40 Å) and one longer (2.41 Å) Ge–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Eu2+ and one Ge4+ atom to form a mixture of distorted edge, face, and corner-sharing SeEu4Ge square pyramids. In the second Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Eu2+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded to four Eu2+ and one Ge4+ atom to form a mixture of distorted edge, face, and corner-sharing SeEu4Ge square pyramids. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Eu2+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded to four Eu2+ and one Ge4+ atom to form a mixture of distorted edge, face, and corner-sharing SeEu4Ge square pyramids. In the sixth Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Eu2+ and one Ge4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Eu2+ and one Ge4+ atom. In the eighth Se2- site, Se2- is bonded to four Eu2+ and one Ge4+ atom to form a mixture of distorted edge, face, and corner-sharing SeEu4Ge square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2EuGa(SiO3)4 by Materials Project

Rb2EuGa(SiO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.40 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.42 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.64 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.35 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.39 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.18 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.17 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.18 Å. There are four inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, corners with five SiO4 tetrahedra, edges with two equivalent EuO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.31–2.82 Å. In the second Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, corners with five SiO4 tetrahedra, edges with two equivalent EuO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.31–2.80 Å. In the third Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, corners with five SiO4 tetrahedra, edges with two equivalent EuO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.31–2.80 Å. In the fourth Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, corners with five SiO4 tetrahedra, edges with two equivalent EuO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.32–2.80 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one EuO7 pentagonal bipyramid and corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.86 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one EuO7 pentagonal bipyramid and corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.85 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one EuO7 pentagonal bipyramid and corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.86 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one EuO7 pentagonal bipyramid and corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.86 Å. There are sixteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two GaO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two GaO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two EuO7 pentagonal bipyramids and corners with two SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two EuO7 pentagonal bipyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO7 pentagonal bipyramid, a cornercorner with one GaO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one EuO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO7 pentagonal bipyramid, a cornercorner with one GaO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one EuO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO7 pentagonal bipyramid, a cornercorner with one GaO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one EuO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two EuO7 pentagonal bipyramids and corners with two SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two GaO4 tetrahedra and corners with two SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two GaO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two EuO7 pentagonal bipyramids, a cornercorner with one GaO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO7 pentagonal bipyramid, a cornercorner with one GaO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one EuO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two EuO7 pentagonal bipyramids, a cornercorner with one GaO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two EuO7 pentagonal bipyramids, a cornercorner with one GaO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two EuO7 pentagonal bipyramids, a cornercorner with one GaO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two EuO7 pentagonal bipyramids and corners with two SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Eu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Eu3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two Eu3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ga3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ga3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Ga3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Eu3+, one Ga3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one Eu3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two Eu3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Ga3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Eu3+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ga3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ga3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ga3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ga3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Si4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Eu3+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Eu3+, one Ga3+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ga3+, and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ga3+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degree

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuY2O4 by Materials Project

EuY2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.58–2.94 Å. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.60–2.83 Å. In the third Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.59–2.85 Å. In the fourth Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.58–2.89 Å. There are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–O bond distances ranging from 2.22–2.39 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Y–O bond distances ranging from 2.22–2.38 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–O bond distances ranging from 2.25–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Y–O bond distances ranging from 2.25–2.37 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Y–O bond distances ranging from 2.22–2.38 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Y–O bond distances ranging from 2.22–2.39 Å. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Y–O bond distances ranging from 2.26–2.37 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Eu2+ and three Y3+ atoms. In the second O2- site, O2- is bonded to two equivalent Eu2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OEu2Y3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Eu2+ and three Y3+ atoms to form a mixture of edge and corner-sharing OEu2Y3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Eu2+ and three Y3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Eu2+ and three Y3+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Eu2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OEu2Y3 square pyramids. In the seventh O2- site, O2- is bonded to two equivalent Eu2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OEu2Y3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Eu2+ and three Y3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Eu2+ and three Y3+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Eu2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OEu2Y3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to two equivalent Eu2+ and three Y3+ atoms to form a mixture of edge and corner-sharing OEu2Y3 square pyramids. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Eu2+ and three Y3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Eu2+ and three Y3+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Eu2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OEu2Y3 square pyramids. In the fifteenth O2- site, O2- is bonded to two equivalent Eu2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OEu2Y3 trigonal bipyramids. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Eu2+ and three Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Y2O5 by Materials Project

Eu2Y2O5 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing EuO5 trigonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.35–2.46 Å. In the second Eu2+ site, Eu2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing EuO5 trigonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.35–2.46 Å. In the third Eu2+ site, Eu2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing EuO5 trigonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.36–2.47 Å. In the fourth Eu2+ site, Eu2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing EuO5 trigonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.35–2.46 Å. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.81 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.83 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.82 Å. In the fourth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.83 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Eu2+ and two equivalent Y3+ atoms to form OEu4Y2 octahedra that share corners with six OEu2Y2 tetrahedra, edges with two equivalent OEu4Y2 octahedra, and edges with eight OEuY3 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Eu2+ and two equivalent Y3+ atoms to form OEu4Y2 octahedra that share corners with six OEu2Y2 tetrahedra, edges with two equivalent OEu4Y2 octahedra, and edges with eight OEu2Y2 tetrahedra. In the third O2- site, O2- is bonded to two Eu2+ and two equivalent Y3+ atoms to form distorted OEu2Y2 tetrahedra that share corners with two equivalent OEu4Y2 octahedra, corners with eight OEu2Y2 tetrahedra, edges with two equivalent OEu4Y2 octahedra, and edges with two OEuY3 tetrahedra. The corner-sharing octahedra tilt angles range from 44–52°. In the fourth O2- site, O2- is bonded to one Eu2+ and three Y3+ atoms to form distorted OEuY3 tetrahedra that share a cornercorner with one OEu4Y2 octahedra, corners with twelve OEu2Y2 tetrahedra, edges with two equivalent OEu4Y2 octahedra, and an edgeedge with one OEu2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 14°. In the fifth O2- site, O2- is bonded to one Eu2+ and three Y3+ atoms to form distorted OEuY3 tetrahedra that share a cornercorner with one OEu4Y2 octahedra, corners with twelve OEu2Y2 tetrahedra, edges with two equivalent OEu4Y2 octahedra, and an edgeedge with one OEu2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 14°. In the sixth O2- site, O2- is bonded to four equivalent Eu2+ and two equivalent Y3+ atoms to form OEu4Y2 octahedra that share corners with six OEuY3 tetrahedra, edges with two equivalent OEu4Y2 octahedra, and edges with eight OEuY3 tetrahedra. In the seventh O2- site, O2- is bonded to two Eu2+ and two equivalent Y3+ atoms to form distorted OEu2Y2 tetrahedra that share corners with two equivalent OEu4Y2 octahedra, corners with eight OEuY3 tetrahedra, edges with two equivalent OEu4Y2 octahedra, and edges with two OEuY3 tetrahedra. The corner-sharing octahedra tilt angles range from 44–51°. In the eighth O2- site, O2- is bonded to one Eu2+ and three Y3+ atoms to form distorted OEuY3 tetrahedra that share a cornercorner with one OEu4Y2 octahedra, corners with twelve OEu2Y2 tetrahedra, edges with two equivalent OEu4Y2 octahedra, and an edgeedge with one OEu2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 14°. In the ninth O2- site, O2- is bonded to two Eu2+ and two equivalent Y3+ atoms to form distorted OEu2Y2 tetrahedra that share corners with two equivalent OEu4Y2 octahedra, corners with eight OEuY3 tetrahedra, edges with two equivalent OEu4Y2 octahedra, and edges with two OEuY3 tetrahedra. The corner-sharing octahedra tilt angles range from 45–51°. In the tenth O2- site, O2- is bonded to two Eu2+ and two equivalent Y3+ atoms to form distorted OEu2Y2 tetrahedra that share corners with two equivalent OEu4Y2 octahedra, corners with eight OEuY3 tetrahedra, edges with two equivalent OEu4Y2 octahedra, and edges with two OEuY3 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. In the eleventh O2- site, O2- is bonded to one Eu2+ and three Y3+ atoms to form distorted OEuY3 tetrahedra that share a cornercorner with one OEu4Y2 octahedra, corners with twelve OEuY3 tetrahedra, edges with two equivalent OEu4Y2 octahedra, and an edgeedge with one OEu2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 14°. In the twelfth O2- site, O2- is bonded to four equivalent Eu2+ and two equivalent Y3+ atoms to form OEu4Y2 octahedra that share corners with six OEuY3 tetrahedra, edges with two equivalent OEu4Y2 octahedra, and edges with eight OEuY3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuH4S2NO8 by Materials Project

Eu(SO4)2NH4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules and one Eu(SO4)2 sheet oriented in the (1, 0, 0) direction. In the Eu(SO4)2 sheet, Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.44–2.64 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Eu3+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Eu3+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Eu3+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Eu3+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Eu3+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuCd3 by Materials Project

EuCd3 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 Cd atoms. There are eight shorter (3.21 Å) and six longer (3.71 Å) Eu–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Eu and four equivalent Cd atoms. All Cd–Cd bond lengths are 3.21 Å. In the second Cd site, Cd is bonded in a 8-coordinate geometry to six equivalent Eu and eight equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuO2 by Materials Project

EuO2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Eu is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.59 Å. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Eu atoms to form distorted OEu4 tetrahedra that share corners with four equivalent OEu4 tetrahedra, corners with twelve equivalent OEu5 trigonal bipyramids, edges with four equivalent OEu4 tetrahedra, and edges with four equivalent OEu5 trigonal bipyramids. In the second O site, O is bonded to five equivalent Eu atoms to form distorted OEu5 trigonal bipyramids that share corners with twelve equivalent OEu4 tetrahedra, corners with four equivalent OEu5 trigonal bipyramids, edges with four equivalent OEu4 tetrahedra, and edges with eight equivalent OEu5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2AlNO3 by Materials Project

Eu2AlNO3 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm 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 four equivalent N3- and five O2- atoms. All Eu–N bond lengths are 2.66 Å. There are one shorter (2.39 Å) and four longer (2.61 Å) Eu–O bond lengths. In the second Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The Eu–N bond length is 2.36 Å. There are four shorter (2.56 Å) and four longer (2.66 Å) Eu–O bond lengths. Al3+ is bonded to one N3- and five O2- atoms to form corner-sharing AlNO5 octahedra. The corner-sharing octahedral tilt angles are 1°. The Al–N bond length is 2.10 Å. There is four shorter (1.87 Å) and one longer (2.03 Å) Al–O bond length. N3- is bonded to five Eu3+ and one Al3+ atom to form distorted NEu5Al octahedra that share a cornercorner with one OEu5Al octahedra, corners with four equivalent NEu5Al octahedra, edges with four equivalent NEu5Al octahedra, and edges with four equivalent OEu5Al octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Eu3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to five Eu3+ and one Al3+ atom to form distorted OEu5Al octahedra that share a cornercorner with one NEu5Al octahedra, corners with four equivalent OEu5Al octahedra, edges with four equivalent NEu5Al octahedra, and edges with four equivalent OEu5Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuHg3 by Materials Project

EuHg3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded to twelve Hg atoms to form a mixture of face and corner-sharing EuHg12 cuboctahedra. There are six shorter (3.35 Å) and six longer (3.44 Å) Eu–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted see-saw-like geometry to four equivalent Eu atoms. In the second Hg site, Hg is bonded in a distorted see-saw-like geometry to four equivalent Eu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2PCl by Materials Project

Eu2PCl is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to two equivalent P3- and four equivalent Cl1- atoms to form a mixture of edge and corner-sharing EuP2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Eu–P bond lengths are 2.95 Å. All Eu–Cl bond lengths are 3.00 Å. In the second Eu2+ site, Eu2+ is bonded to four equivalent P3- and two equivalent Cl1- atoms to form EuP4Cl2 octahedra that share corners with six equivalent EuP4Cl2 octahedra and edges with twelve EuP2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–P bond lengths are 3.00 Å. Both Eu–Cl bond lengths are 2.95 Å. P3- is bonded to six Eu2+ atoms to form PEu6 octahedra that share corners with six equivalent PEu6 octahedra, edges with four equivalent PEu6 octahedra, and edges with eight equivalent ClEu6 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to six Eu2+ atoms to form ClEu6 octahedra that share corners with six equivalent ClEu6 octahedra, edges with four equivalent ClEu6 octahedra, and edges with eight equivalent PEu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuAg3 by Materials Project

EuAg3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded in a distorted body-centered cubic geometry to fourteen Ag atoms. There are a spread of Eu–Ag bond distances ranging from 3.12–3.73 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Eu and four equivalent Ag atoms to form a mixture of distorted edge, face, and corner-sharing AgEu4Ag4 tetrahedra. All Ag–Ag bond lengths are 3.12 Å. In the second Ag site, Ag is bonded in a 12-coordinate geometry to six equivalent Eu and eight equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Eu by Materials Project

EuPr3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded to twelve Pr atoms to form EuPr12 cuboctahedra that share corners with four equivalent EuPr12 cuboctahedra, corners with eight equivalent PrPr8Eu4 cuboctahedra, edges with eight equivalent EuPr12 cuboctahedra, edges with sixteen equivalent PrPr8Eu4 cuboctahedra, faces with four equivalent EuPr12 cuboctahedra, and faces with fourteen PrPr8Eu4 cuboctahedra. There are four shorter (3.87 Å) and eight longer (3.91 Å) Eu–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Eu and eight Pr atoms to form PrPr8Eu4 cuboctahedra that share corners with twelve equivalent PrPr8Eu4 cuboctahedra, edges with eight equivalent EuPr12 cuboctahedra, edges with sixteen PrPr8Eu4 cuboctahedra, faces with four equivalent EuPr12 cuboctahedra, and faces with fourteen PrPr8Eu4 cuboctahedra. There are four shorter (3.87 Å) and four longer (3.91 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to four equivalent Eu and eight equivalent Pr atoms to form PrPr8Eu4 cuboctahedra that share corners with four equivalent PrPr8Eu4 cuboctahedra, corners with eight equivalent EuPr12 cuboctahedra, edges with twenty-four PrPr8Eu4 cuboctahedra, faces with six equivalent EuPr12 cuboctahedra, and faces with twelve PrPr8Eu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuBi2 by Materials Project

EuBi2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded in a 10-coordinate geometry to ten Bi atoms. There are a spread of Eu–Bi bond distances ranging from 3.40–3.74 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to six equivalent Eu and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.18 Å. In the second 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 3.34 Å.

36 MATERIALS SCIENCE↗