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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tb11O20 by Materials Project

Tb11O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Tb+3.64+ sites. In the first Tb+3.64+ site, Tb+3.64+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TbO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.24–2.30 Å. In the second Tb+3.64+ site, Tb+3.64+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share a cornercorner with one TbO7 hexagonal pyramid, a cornercorner with one TbO6 octahedra, an edgeedge with one TbO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Tb–O bond distances ranging from 2.30–2.46 Å. In the third Tb+3.64+ site, Tb+3.64+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.46 Å. In the fourth Tb+3.64+ site, Tb+3.64+ is bonded to seven O2- atoms to form distorted TbO7 hexagonal pyramids that share a cornercorner with one TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, and an edgeedge with one TbO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Tb–O bond distances ranging from 2.27–2.40 Å. In the fifth Tb+3.64+ site, Tb+3.64+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.59 Å. In the sixth Tb+3.64+ site, Tb+3.64+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the ninth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb11O20 by Materials Project

Tb11O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Tb+3.64+ sites. In the first Tb+3.64+ site, Tb+3.64+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing TbO7 pentagonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.29–2.36 Å. In the second Tb+3.64+ site, Tb+3.64+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.65 Å. In the third Tb+3.64+ site, Tb+3.64+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.43 Å. In the fourth Tb+3.64+ site, Tb+3.64+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing TbO7 hexagonal pyramids. There are a spread of Tb–O bond distances ranging from 2.30–2.36 Å. In the fifth Tb+3.64+ site, Tb+3.64+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing TbO7 hexagonal pyramids. There are a spread of Tb–O bond distances ranging from 2.29–2.37 Å. In the sixth Tb+3.64+ site, Tb+3.64+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Tb+3.64+ atoms. In the tenth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra.

36 MATERIALS SCIENCE↗