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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TbPrO4 by Materials Project

TbPrO4 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.39 Å) and two longer (2.41 Å) Tb–O bond lengths. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tb4+ and two equivalent Pr4+ atoms to form a mixture of edge and corner-sharing OTb2Pr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Tb4+ and two equivalent Pr4+ atoms to form a mixture of edge and corner-sharing OTb2Pr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbPrO4 by Materials Project

TbPrO4 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.43 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Tb4+ and three equivalent Pr4+ atoms to form a mixture of edge and corner-sharing OTbPr3 tetrahedra. In the second O2- site, O2- is bonded to one Tb4+ and three equivalent Pr4+ atoms to form a mixture of edge and corner-sharing OTbPr3 tetrahedra. In the third O2- site, O2- is bonded to three equivalent Tb4+ and one Pr4+ atom to form a mixture of distorted edge and corner-sharing OTb3Pr tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Tb4+ and one Pr4+ atom to form a mixture of distorted edge and corner-sharing OTb3Pr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Pr2O5 by Materials Project

Tb2Pr2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to five O atoms to form TbO5 square pyramids that share corners with five equivalent TbO5 square pyramids and faces with four equivalent PrO12 cuboctahedra. There are one shorter (2.12 Å) and four longer (2.20 Å) Tb–O bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Pr–O bond lengths are 2.90 Å. In the second Pr site, Pr is bonded to twelve O atoms to form PrO12 cuboctahedra that share corners with four equivalent PrO12 cuboctahedra, faces with four equivalent PrO12 cuboctahedra, and faces with eight equivalent TbO5 square pyramids. There are eight shorter (3.01 Å) and four longer (3.11 Å) Pr–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Tb and four Pr atoms to form a mixture of distorted corner, edge, and face-sharing OTb2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O site, O is bonded in a linear geometry to two equivalent Tb and four equivalent Pr atoms.

36 MATERIALS SCIENCE↗