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DOE OSTI · 1284066

Materials Data on Tb2Se3 by Materials Project

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Abstract

Tb2Se3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.87–3.25 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.90–3.13 Å. In the third Tb3+ site, Tb3+ is bonded to eight Se2- atoms to form distorted edge-sharing TbSe8 hexagonal bipyramids. There are a spread of Tb–Se bond distances ranging from 2.91–3.20 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Tb3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeTb5 square pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the third Se2- site, Se2- is bonded to five Tb3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeTb5 square pyramids.

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36 MATERIALS SCIENCEcrystal structureSe-TbTb2Se3

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2020-04-30. Materials Data on Tb2Se3 by Materials Project. https://doi.org/10.17188/1284066

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