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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm3NbO7 by Materials Project

Sm3NbO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two NbO6 octahedra, a cornercorner with one SmO7 pentagonal bipyramid, an edgeedge with one NbO6 octahedra, and edges with four SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Sm–O bond distances ranging from 2.35–2.49 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.87 Å. In the third Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two NbO6 octahedra, a cornercorner with one SmO7 pentagonal bipyramid, edges with two NbO6 octahedra, and edges with four SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Sm–O bond distances ranging from 2.26–2.46 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four SmO7 pentagonal bipyramids, and edges with four SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are four shorter (2.01 Å) and two longer (2.04 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 two equivalent NbO6 octahedra, corners with four SmO7 pentagonal bipyramids, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Nb–O bond distances ranging from 2.00–2.07 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the seventh O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3NbO7 by Materials Project

Sm3NbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent SmO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sm–O bond distances ranging from 2.28–2.70 Å. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.71 Å) Sm–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 SmO7 pentagonal bipyramids, and edges with four equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. 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 Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sm3+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3NbO7 by Materials Project

Sm3NbO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, a cornercorner with one SmO7 pentagonal bipyramid, edges with two equivalent NbO6 octahedra, and edges with three equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Sm–O bond distances ranging from 2.28–2.54 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.96 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent SmO7 pentagonal bipyramids, and edges with four equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sm3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the fifth O2- site, O2- is bonded to three Sm3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSm3Nb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3NbO7 by Materials Project

Sm3NbO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.45 Å. In the second Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent SmO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of Sm–O bond distances ranging from 2.31–2.66 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent SmO7 pentagonal bipyramids, and edges with four equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Nb–O bond distances ranging from 1.95–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm3+ and one Nb5+ atom to form distorted OSm3Nb tetrahedra that share corners with four equivalent OSm4 tetrahedra and edges with four OSm3Nb tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.

36 MATERIALS SCIENCE↗