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DOE OSTI2020

Materials Data on EuAs by Materials Project

EuAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 6-coordinate geometry to six As3- atoms. There are two shorter (3.08 Å) and four longer (3.11 Å) Eu–As bond lengths. In the second Eu3+ site, Eu3+ is bonded in a 6-coordinate geometry to six As3- atoms. There are four shorter (3.06 Å) and two longer (3.10 Å) Eu–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six Eu3+ atoms to form a mixture of distorted edge, corner, and face-sharing AsEu6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six Eu3+ and one As3- atom. The As–As bond length is 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2GeS4 by Materials Project

Eu2GeS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.96–3.53 Å. In the second Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.93–3.58 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.23 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Eu2+ and one Ge4+ atom to form a mixture of distorted corner, edge, and face-sharing SEu4Ge square pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four Eu2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to four Eu2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrEu2BeO5 by Materials Project

SrBeEu2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.89 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.63–1.70 Å. There are two inequivalent Eu3+ sites. In the first 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 2.35–2.63 Å. In the second Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.50–2.85 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Eu3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Be2+, and three Eu3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Be2+, and four Eu3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Be2+, and three Eu3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Be2+, and three Eu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Cu4Si3Ge by Materials Project

Eu2Cu4GeSi3 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Eu2Cu4GeSi3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Eu–Si bond lengths are 3.18 Å. In the second Eu2+ site, Eu2+ is bonded to eight Si4- atoms to form EuSi8 hexagonal bipyramids that share corners with eight equivalent CuSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, edges with four equivalent CuSi4 tetrahedra, and faces with four equivalent EuSi8 hexagonal bipyramids. There are four shorter (3.16 Å) and four longer (3.17 Å) Eu–Si bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms. Both Cu–Si bond lengths are 2.40 Å. In the second Cu1+ site, Cu1+ is bonded to four Si4- atoms to form CuSi4 tetrahedra that share corners with four equivalent EuSi8 hexagonal bipyramids, corners with four equivalent CuSi4 tetrahedra, edges with two equivalent EuSi8 hexagonal bipyramids, and edges with four equivalent CuSi4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.43 Å) Cu–Si bond lengths. Ge4+ is bonded in a single-bond geometry to one Si4- atom. The Ge–Si bond length is 2.45 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.39 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four equivalent Cu1+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 1-coordinate geometry to four equivalent Eu2+, four equivalent Cu1+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Mn3Sb3O14 by Materials Project

Eu2Mn3Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to eight O2- atoms to form distorted EuO8 hexagonal bipyramids that share edges with two equivalent EuO8 hexagonal bipyramids, edges with four equivalent MnO8 hexagonal bipyramids, and edges with six SbO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.31–2.57 Å. In the second Eu3+ site, Eu3+ is bonded to eight O2- atoms to form EuO8 hexagonal bipyramids that share edges with two equivalent EuO8 hexagonal bipyramids, edges with four equivalent MnO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.36–2.56 Å. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with two equivalent MnO8 hexagonal bipyramids, edges with four EuO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.15–2.62 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SbO6 octahedra, edges with two equivalent EuO8 hexagonal bipyramids, and edges with four equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There is four shorter (1.96 Å) and two longer (2.02 Å) Mn–O bond length. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent EuO8 hexagonal bipyramids, and edges with four equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–47°. There is two shorter (1.97 Å) and four longer (2.01 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SbO6 octahedra, edges with two equivalent MnO8 hexagonal bipyramids, and edges with four EuO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. There is two shorter (1.97 Å) and four longer (2.00 Å) Sb–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Eu3+ and two equivalent Mn+2.33+ atoms to form corner-sharing OEu2Mn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.33+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Eu3+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Eu3+, two Mn+2.33+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Eu3+, one Mn+2.33+, and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2(MoO4)3 by Materials Project

Eu2(MoO4)3 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra and an edgeedge with one EuO7 pentagonal bipyramid. There are a spread of Eu–O bond distances ranging from 2.31–2.51 Å. In the second Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra and an edgeedge with one EuO7 pentagonal bipyramid. There are a spread of Eu–O bond distances ranging from 2.29–2.50 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five EuO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five EuO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four EuO7 pentagonal bipyramids. All Mo–O bond lengths are 1.79 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Eu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Eu3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Eu3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Eu3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Eu3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2ScNbO7 by Materials Project

Eu2ScNbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to eight O2- atoms to form distorted EuO8 hexagonal bipyramids that share edges with two equivalent EuO8 hexagonal bipyramids, edges with two equivalent ScO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.26–2.68 Å. In the second Eu3+ site, Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.63 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent EuO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–58°. There are four shorter (2.11 Å) and two longer (2.13 Å) Sc–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent ScO6 octahedra, and edges with four equivalent EuO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–49°. There are four shorter (2.00 Å) and two longer (2.02 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Eu3+ atoms to form OEu4 tetrahedra that share corners with six OEu4 tetrahedra and an edgeedge with one OEu2Sc2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Eu3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Eu3+ and two equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing OEu2Sc2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Eu3+, one Sc3+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2HgO4 by Materials Project

Eu2HgO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing EuO7 pentagonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.31–2.50 Å. In the second Eu3+ site, Eu3+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing EuO7 hexagonal pyramids. There are a spread of Eu–O bond distances ranging from 2.32–2.55 Å. Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.88 Å) Hg–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Eu3+ and one Hg2+ atom to form distorted OEu3Hg tetrahedra that share corners with three equivalent OEu4Hg2 octahedra, corners with eight OEu3Hg tetrahedra, edges with three equivalent OEu4Hg2 octahedra, and edges with two equivalent OEu4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–56°. In the second O2- site, O2- is bonded to four Eu3+ atoms to form OEu4 tetrahedra that share corners with four equivalent OEu4Hg2 octahedra, corners with eight OEu3Hg tetrahedra, edges with two equivalent OEu4Hg2 octahedra, and edges with four OEu3Hg tetrahedra. The corner-sharing octahedra tilt angles range from 33–61°. In the third O2- site, O2- is bonded to three equivalent Eu3+ and one Hg2+ atom to form distorted OEu3Hg tetrahedra that share a cornercorner with one OEu4Hg2 octahedra, corners with ten OEu3Hg tetrahedra, edges with two equivalent OEu4Hg2 octahedra, and edges with three OEu3Hg tetrahedra. The corner-sharing octahedral tilt angles are 31°. In the fourth O2- site, O2- is bonded to four Eu3+ and two equivalent Hg2+ atoms to form distorted OEu4Hg2 octahedra that share corners with eight OEu3Hg tetrahedra, edges with four equivalent OEu4Hg2 octahedra, and edges with seven OEu3Hg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3GaP3 by Materials Project

Eu3GaP3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Eu–P bond distances ranging from 2.95–3.39 Å. In the second Eu2+ site, Eu2+ is bonded to six P3- atoms to form distorted EuP6 octahedra that share corners with five equivalent EuP6 octahedra, corners with four equivalent GaP4 tetrahedra, edges with eight equivalent EuP6 octahedra, and a faceface with one GaP4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–23°. There are a spread of Eu–P bond distances ranging from 2.99–3.32 Å. Ga3+ is bonded to four P3- atoms to form GaP4 tetrahedra that share corners with eight equivalent EuP6 octahedra, an edgeedge with one GaP4 tetrahedra, and faces with two equivalent EuP6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are two shorter (2.43 Å) and two longer (2.46 Å) Ga–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to six Eu2+ and two equivalent Ga3+ atoms. In the second P3- site, P3- is bonded in a 7-coordinate geometry to six Eu2+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CaEu2Ti3(CuO7)2 by Materials Project

Eu2CaBa2Cu2Ti3O14 crystallizes in the tetragonal P4mm 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, corners with four equivalent CaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.78–3.04 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, corners with four equivalent EuO12 cuboctahedra, a faceface with one EuO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.79–3.08 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent CaO12 cuboctahedra, corners with four equivalent EuO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, a faceface with one EuO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.58–2.94 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.48 Å) Eu–O bond lengths. In the second Eu3+ site, Eu3+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent CaO12 cuboctahedra, corners with four equivalent EuO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with four equivalent EuO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.69–2.77 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ti–O bond distances ranging from 1.88–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ti–O bond distances ranging from 1.89–2.03 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent CaO12 cuboctahedra, and faces with four equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 1.86–2.00 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.34 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.36 Å) Cu–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Ti4+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OBa4TiCu octahedra. The corner-sharing octahedral tilt angles are 11°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ti4+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Eu3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+, two equivalent Eu3+, and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3(AlP2)2 by Materials Project

Eu3Al2P4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to six P3- atoms to form distorted EuP6 octahedra that share corners with seven EuP6 octahedra, corners with six equivalent AlP4 tetrahedra, edges with six equivalent EuP6 octahedra, edges with three equivalent AlP4 tetrahedra, and a faceface with one EuP6 octahedra. The corner-sharing octahedra tilt angles range from 16–61°. There are a spread of Eu–P bond distances ranging from 2.96–3.41 Å. In the second Eu2+ site, Eu2+ is bonded to six P3- atoms to form EuP6 octahedra that share corners with ten equivalent EuP6 octahedra, corners with four equivalent AlP4 tetrahedra, edges with two equivalent EuP6 octahedra, edges with four equivalent AlP4 tetrahedra, and faces with two equivalent EuP6 octahedra. The corner-sharing octahedra tilt angles range from 32–61°. There are a spread of Eu–P bond distances ranging from 2.95–3.11 Å. Al3+ is bonded to four P3- atoms to form AlP4 tetrahedra that share corners with eight EuP6 octahedra, corners with two equivalent AlP4 tetrahedra, edges with five EuP6 octahedra, and an edgeedge with one AlP4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–85°. There are a spread of Al–P bond distances ranging from 2.39–2.45 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to five Eu2+ and two equivalent Al3+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to four Eu2+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2B2O5 by Materials Project

Eu2B2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.42–2.76 Å. In the second Eu2+ site, Eu2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing EuO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Eu–O bond distances ranging from 2.48–2.57 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Eu2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Eu2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Eu2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Eu2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Co4Si3Ge by Materials Project

Eu2Co4GeSi3 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Eu2Co4GeSi3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Eu–Si bond lengths are 3.12 Å. In the second Eu2+ site, Eu2+ is bonded in a body-centered cubic geometry to eight Si4- atoms. All Eu–Si bond lengths are 3.10 Å. There are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms. Both Co–Si bond lengths are 2.26 Å. In the second Co1+ site, Co1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.28 Å) Co–Si bond lengths. Ge4+ is bonded in a single-bond geometry to one Si4- atom. The Ge–Si bond length is 2.78 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four equivalent Co1+, and one Si4- atom. The Si–Si bond length is 2.77 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four equivalent Co1+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four equivalent Co1+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Mn2O5 by Materials Project

Eu2Mn2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Eu–O bond lengths are 2.53 Å. In the second Eu3+ site, Eu3+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share corners with four equivalent EuO12 cuboctahedra, faces with four equivalent EuO12 cuboctahedra, and faces with eight equivalent MnO5 square pyramids. There are four shorter (2.80 Å) and eight longer (3.01 Å) Eu–O bond lengths. Mn2+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five equivalent MnO5 square pyramids and faces with four equivalent EuO12 cuboctahedra. There are four shorter (2.00 Å) and one longer (2.01 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Eu3+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded to four equivalent Eu3+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing OEu4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuICl by Materials Project

EuClI crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded in a 7-coordinate geometry to four equivalent I1- and three equivalent Cl1- atoms. There are two shorter (3.37 Å) and two longer (3.46 Å) Eu–I bond lengths. There are two shorter (2.91 Å) and one longer (2.94 Å) Eu–Cl bond lengths. I1- is bonded in a 4-coordinate geometry to four equivalent Eu2+ atoms. Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Eu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Eu2P4Pb by Materials Project

Na4Eu2PbP4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are a spread of Na–P bond distances ranging from 2.86–3.13 Å. In the second Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with three equivalent EuP5 square pyramids, corners with two equivalent PbP4 tetrahedra, corners with four NaP4 trigonal pyramids, an edgeedge with one EuP5 square pyramid, and an edgeedge with one PbP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.83–3.29 Å. In the third Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with three equivalent EuP5 square pyramids, corners with two equivalent PbP4 tetrahedra, corners with four NaP4 trigonal pyramids, an edgeedge with one EuP5 square pyramid, and an edgeedge with one PbP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.83–3.14 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Na–P bond distances ranging from 2.92–3.34 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to five P3- atoms to form distorted EuP5 square pyramids that share corners with two equivalent EuP5 square pyramids, a cornercorner with one PbP4 tetrahedra, corners with six NaP4 trigonal pyramids, edges with two equivalent PbP4 tetrahedra, and edges with two NaP4 trigonal pyramids. There are a spread of Eu–P bond distances ranging from 2.96–3.32 Å. In the second Eu3+ site, Eu3+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Eu–P bond distances ranging from 2.91–3.63 Å. Pb2+ is bonded to four P3- atoms to form PbP4 tetrahedra that share a cornercorner with one EuP5 square pyramid, corners with four NaP4 trigonal pyramids, edges with two equivalent EuP5 square pyramids, and edges with two NaP4 trigonal pyramids. There are a spread of Pb–P bond distances ranging from 2.61–2.70 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to three Na1+, three Eu3+, and one Pb2+ atom. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four Na1+, three Eu3+, and one Pb2+ atom. In the third P3- site, P3- is bonded in a 7-coordinate geometry to four Na1+, two equivalent Eu3+, and one Pb2+ atom. In the fourth P3- site, P3- is bonded in a 7-coordinate geometry to four Na1+, three Eu3+, and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3P4 by Materials Project

Eu3P4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to eight P+1.50- atoms to form EuP8 hexagonal bipyramids that share corners with four equivalent EuP8 hexagonal bipyramids, corners with four equivalent PEu6P pentagonal bipyramids, and edges with two equivalent EuP8 hexagonal bipyramids. There are a spread of Eu–P bond distances ranging from 2.99–3.14 Å. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight P+1.50- atoms. There are a spread of Eu–P bond distances ranging from 3.02–3.12 Å. There are two inequivalent P+1.50- sites. In the first P+1.50- site, P+1.50- is bonded to six Eu2+ and one P+1.50- atom to form distorted PEu6P pentagonal bipyramids that share corners with two equivalent EuP8 hexagonal bipyramids, corners with six equivalent PEu6P pentagonal bipyramids, and edges with six equivalent PEu6P pentagonal bipyramids. The P–P bond length is 2.26 Å. In the second P+1.50- site, P+1.50- is bonded in a 8-coordinate geometry to six Eu2+ and two P+1.50- atoms. The P–P bond length is 2.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2CoO4 by Materials Project

Eu2CoO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.42–2.86 Å. In the second 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 2.33–2.96 Å. Co2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Eu3+ and one Co2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Eu3+ and one Co2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Eu3+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Co2+ atom.

36 MATERIALS SCIENCE↗