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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tb2Mo2O7 by Materials Project

Tb2Mo2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.26 Å) and six longer (2.50 Å) Tb–O bond lengths. Mo4+ is bonded to six equivalent O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Mo–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Tb3+ atoms to form OTb4 tetrahedra that share corners with sixteen OTb4 tetrahedra and edges with six equivalent OTb2Mo2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Mo4+ atoms to form a mixture of distorted corner and edge-sharing OTb2Mo2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5(MoO6)2 by Materials Project

Tb5(MoO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, an edgeedge with one TbO6 octahedra, edges with two equivalent MoO6 octahedra, and edges with six TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Tb–O bond distances ranging from 2.31–2.42 Å. In the second Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent TbO6 octahedra, corners with two equivalent MoO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, edges with two equivalent MoO6 octahedra, and edges with six TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Tb–O bond distances ranging from 2.33–2.46 Å. In the third Tb3+ site, Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with eight TbO7 pentagonal bipyramids, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.31 Å) and four longer (2.36 Å) Tb–O bond lengths. Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with two equivalent TbO7 pentagonal bipyramids, edges with two equivalent MoO6 octahedra, and edges with four TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mo–O bond distances ranging from 1.97–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tb3+ and one Mo+4.50+ atom to form distorted OTb3Mo tetrahedra that share corners with ten OTb4 tetrahedra, a cornercorner with one OTb2Mo2 trigonal pyramid, edges with three OTb4 tetrahedra, and edges with two equivalent OTb2Mo2 trigonal pyramids. In the second O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with ten OTb4 tetrahedra, corners with three equivalent OTb2Mo2 trigonal pyramids, and edges with four OTb4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two equivalent Mo+4.50+ atoms. In the fourth O2- site, O2- is bonded to two Tb3+ and two equivalent Mo+4.50+ atoms to form distorted OTb2Mo2 trigonal pyramids that share corners with eight OTb4 tetrahedra, edges with four equivalent OTb3Mo tetrahedra, and an edgeedge with one OTb2Mo2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Mo4O15 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbMoO5 by Materials Project

TbMoO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.46 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb4+ and one O2- atom. The O–O bond length is 1.52 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Tb4+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb4+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2(MoO4)3 by Materials Project

Tb2(MoO4)3 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Tb3+ is bonded to seven O2- atoms to form distorted TbO7 hexagonal pyramids that share corners with seven MoO4 tetrahedra and an edgeedge with one TbO7 hexagonal pyramid. There are a spread of Tb–O bond distances ranging from 2.26–2.45 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five equivalent TbO7 hexagonal pyramids. There is three shorter (1.78 Å) and one longer (1.84 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four equivalent O2- atoms to form MoO4 tetrahedra that share corners with four equivalent TbO7 hexagonal pyramids. All Mo–O bond lengths are 1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Tb3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗