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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2TbO3 by Materials Project

Na2TbO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are four shorter (2.50 Å) and two longer (2.53 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four TbO6 octahedra, edges with four TbO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–O bond distances ranging from 2.43–2.63 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four TbO6 octahedra, edges with four TbO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Na–O bond distances ranging from 2.39–2.60 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent TbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are two shorter (2.28 Å) and four longer (2.29 Å) Tb–O bond lengths. In the second Tb4+ site, Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent TbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are four shorter (2.28 Å) and two longer (2.29 Å) Tb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to four Na1+ and two Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to four Na1+ and two Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TbO3 by Materials Project

Na2TbO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with four NaO6 octahedra, edges with five equivalent TbO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Na–O bond distances ranging from 2.36–2.68 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with four NaO6 octahedra, edges with five equivalent TbO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Na–O bond distances ranging from 2.46–2.53 Å. Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with four NaO6 octahedra, edges with two equivalent TbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Tb–O bond distances ranging from 2.27–2.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Tb4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTbO2 by Materials Project

NaTbO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent TbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.34 Å) and two longer (2.94 Å) Na–O bond lengths. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent TbO6 octahedra, edges with four equivalent TbO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.31 Å) and four longer (2.34 Å) Tb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tb3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Tb3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.34 Å) and one longer (2.94 Å) O–Na bond lengths. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tb3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Tb3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the third O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tb3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Tb3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.34 Å) and one longer (2.94 Å) O–Na bond lengths.

36 MATERIALS SCIENCE↗