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DOE OSTI2020

Materials Data on EuNbO4 by Materials Project

EuNbO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.42–2.48 Å. Nb5+ is bonded to six O2- atoms to form distorted edge-sharing NbO6 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.88–2.51 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Eu3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Eu3+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuNb8O14 by Materials Project

EuNb8O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Eu2+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share corners with two equivalent EuO12 cuboctahedra, corners with four equivalent NbO5 square pyramids, edges with six NbO5 square pyramids, faces with four equivalent NbO6 octahedra, and faces with two equivalent NbO5 square pyramids. There are a spread of Eu–O bond distances ranging from 2.69–3.01 Å. There are three inequivalent Nb+3.25+ sites. In the first Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, edges with two equivalent NbO5 square pyramids, and faces with two equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.98–2.09 Å. In the second Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four equivalent NbO6 octahedra, corners with six equivalent NbO5 square pyramids, an edgeedge with one EuO12 cuboctahedra, and a faceface with one EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–46°. There are a spread of Nb–O bond distances ranging from 2.10–2.21 Å. In the third Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one EuO12 cuboctahedra, a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one EuO12 cuboctahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Nb–O bond distances ranging from 2.06–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Eu2+ and two equivalent Nb+3.25+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Eu2+ and three Nb+3.25+ atoms. In the fourth O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+3.25+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Eu2+ and three Nb+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Eu2+ and three Nb+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3NbO7 by Materials Project

Eu3NbO7 crystallizes in the orthorhombic C222_1 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 O2- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.74 Å. In the second Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, a cornercorner with one EuO7 pentagonal bipyramid, edges with two equivalent NbO6 octahedra, and edges with three equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Eu–O bond distances ranging from 2.26–2.60 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent EuO7 pentagonal bipyramids, and edges with four equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are two shorter (1.99 Å) and four longer (2.03 Å) Nb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Nb5+ atom. In the third O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra. In the fourth O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Nb4O13 by Materials Project

Eu2Nb4O13 crystallizes in the triclinic P1 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 O2- atoms. There are a spread of Eu–O bond distances ranging from 2.24–2.54 Å. In the second Eu3+ site, Eu3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Eu–O bond distances ranging from 2.28–2.57 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Nb–O bond distances ranging from 1.95–2.16 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Nb–O bond distances ranging from 1.96–2.15 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.49 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Eu3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Eu3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Eu3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Eu3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Eu3+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Eu3+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Eu3+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Eu3+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Eu3+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuNbO3 by Materials Project

EuNbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu2+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. All Eu–O bond lengths are 2.89 Å. Nb4+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.04 Å. O2- is bonded in a distorted linear geometry to four equivalent Eu2+ and two equivalent Nb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3NbO7 by Materials Project

Eu3NbO7 crystallizes in the orthorhombic Cmcm 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 two equivalent NbO6 octahedra, corners with three equivalent EuO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Eu–O bond distances ranging from 2.26–2.80 Å. In the second Eu3+ site, Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.67 Å) Eu–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 EuO7 pentagonal bipyramids, and edges with four equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 25°. There are two shorter (1.99 Å) and four longer (2.02 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Eu3+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3NbO7 by Materials Project

Eu3NbO7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three 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 2.37–2.73 Å. In the second Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three EuO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Eu–O bond distances ranging from 2.19–2.67 Å. In the third Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three EuO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–43°. There are a spread of Eu–O bond distances ranging from 2.30–2.72 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four EuO7 pentagonal bipyramids, and edges with four EuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Nb–O bond distances ranging from 1.93–2.08 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of corner and edge-sharing OEu4 tetrahedra. In the second O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of corner and edge-sharing OEu4 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Eu3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Eu3+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded to three Eu3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OEu3Nb tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded to three Eu3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OEu3Nb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuNbO3 by Materials Project

EuNbO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Eu2+ is bonded in a 12-coordinate geometry to five O2- atoms. There are one shorter (2.54 Å) and four longer (2.63 Å) Eu–O bond lengths. Nb4+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. All Nb–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Eu2+ and two equivalent Nb4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu2+ and two equivalent Nb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu5Nb4O15 by Materials Project

Eu5Nb4O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share corners with six equivalent EuO12 cuboctahedra, faces with three equivalent EuO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.81–2.87 Å. In the second Eu2+ site, Eu2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.50–2.92 Å. In the third Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.49–2.92 Å. In the fourth Eu2+ site, Eu2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Eu–O bond distances ranging from 2.51–3.13 Å. In the fifth Eu2+ site, Eu2+ is bonded to twelve O2- atoms to form distorted EuO12 cuboctahedra that share corners with six equivalent EuO12 cuboctahedra, faces with three equivalent EuO12 cuboctahedra, and faces with seven NbO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.52–3.12 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with six EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are three shorter (1.99 Å) and three longer (2.05 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are three shorter (1.99 Å) and three longer (2.05 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with four EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Nb–O bond distances ranging from 1.91–2.17 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and a faceface with one EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are three shorter (1.91 Å) and three longer (2.17 Å) Nb–O bond lengths. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Eu2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Eu2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Eu2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Eu2+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Eu2+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Eu2+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Eu2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Eu2+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Eu2+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Eu2+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Eu2+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Eu2+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Eu2+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Eu2+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗