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DOE OSTI · 1731260

Materials Data on Tb2Pr by Materials Project

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Abstract

Tb2Pr is alpha Samarium-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to nine Tb and three equivalent Pr atoms to form TbTb9Pr3 cuboctahedra that share corners with three equivalent PrTb6Pr6 cuboctahedra, corners with twelve TbTb9Pr3 cuboctahedra, edges with nine equivalent PrTb6Pr6 cuboctahedra, edges with twelve TbTb9Pr3 cuboctahedra, faces with six equivalent PrTb6Pr6 cuboctahedra, and faces with thirteen TbTb9Pr3 cuboctahedra. There are three shorter (3.53 Å) and six longer (3.62 Å) Tb–Tb bond lengths. All Tb–Pr bond lengths are 3.66 Å. In the second Tb site, Tb is bonded to nine Tb and three equivalent Pr atoms to form TbTb9Pr3 cuboctahedra that share corners with six equivalent PrTb6Pr6 cuboctahedra, corners with twelve TbTb9Pr3 cuboctahedra, edges with six equivalent PrTb6Pr6 cuboctahedra, edges with twelve TbTb9Pr3 cuboctahedra, faces with seven equivalent PrTb6Pr6 cuboctahedra, and faces with thirteen TbTb9Pr3 cuboctahedra. All Tb–Tb bond lengths are 3.62 Å. All Tb–Pr bond lengths are 3.66 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six Tb and six equivalent Pr atoms to form PrTb6Pr6 cuboctahedra that share corners with six equivalent PrTb6Pr6 cuboctahedra, corners with nine TbTb9Pr3 cuboctahedra, edges with six equivalent PrTb6Pr6 cuboctahedra, edges with fifteen TbTb9Pr3 cuboctahedra, faces with six equivalent PrTb6Pr6 cuboctahedra, and faces with thirteen TbTb9Pr3 cuboctahedra. All Pr–Pr bond lengths are 3.62 Å. In the second Pr site, Pr is bonded to six Tb and six equivalent Pr atoms to form PrTb6Pr6 cuboctahedra that share corners with six equivalent PrTb6Pr6 cuboctahedra, corners with nine TbTb9Pr3 cuboctahedra, edges with six equivalent PrTb6Pr6 cuboctahedra, edges with fifteen TbTb9Pr3 cuboctahedra, faces with six equivalent PrTb6Pr6 cuboctahedra, and faces with thirteen TbTb9Pr3 cuboctahedra. All Pr–Tb bond lengths are 3.66 Å. All Pr–Pr bond lengths are 3.62 Å.

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36 MATERIALS SCIENCEcrystal structurePr-TbTb2Pr

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2020-05-02. Materials Data on Tb2Pr by Materials Project. https://doi.org/10.17188/1731260

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36 MATERIALS SCIENCE↗