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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tb2MnSbO7 by Materials Project

Tb2MnSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Tb+3.50+ sites. In the first Tb+3.50+ site, Tb+3.50+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that share edges with two equivalent TbO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.22–2.53 Å. In the second Tb+3.50+ site, Tb+3.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.56 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–53°. There are two shorter (1.98 Å) and four longer (2.10 Å) Mn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent MnO6 octahedra, and edges with four equivalent TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are four shorter (1.99 Å) and two longer (2.04 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb+3.50+ atoms to form OTb4 tetrahedra that share corners with twelve OTb4 tetrahedra and edges with four equivalent OTb2MnSb tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb+3.50+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb+3.50+ and two equivalent Mn2+ atoms. In the fourth O2- site, O2- is bonded to two Tb+3.50+, one Mn2+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OTb2MnSb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Mn3Sb3O14 by Materials Project

Tb2Mn3Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb+3.50+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that share edges with two equivalent TbO8 hexagonal bipyramids, edges with two equivalent MnO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.29–2.53 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SbO6 octahedra and edges with four equivalent TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–54°. There are four shorter (1.98 Å) and two longer (2.15 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with four equivalent TbO8 hexagonal bipyramids and edges with six SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.61 Å. In the third Mn2+ site, Mn2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.24–2.58 Å. 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 MnO8 hexagonal bipyramids, and edges with four equivalent TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–54°. There is two shorter (1.95 Å) and four longer (2.02 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 TbO8 hexagonal bipyramids, and edges with two equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There is two shorter (1.98 Å) and four longer (2.01 Å) Sb–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tb+3.50+ and two Mn2+ atoms to form OTb2Mn2 tetrahedra that share corners with six OTb2Mn2 tetrahedra and an edgeedge with one OTb2MnSb tetrahedra. In the second O2- site, O2- is bonded to two equivalent Tb+3.50+, one Mn2+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OTb2MnSb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn2+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Tb+3.50+, two Mn2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Tb+3.50+, one Mn2+, and two Sb5+ atoms.

36 MATERIALS SCIENCE↗