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DOE OSTI · 1186672

Materials Data on Sc3TlB by Materials Project

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Abstract

Sc3TlB is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded in a linear geometry to four equivalent Tl and two equivalent B atoms. All Sc–Tl bond lengths are 3.32 Å. Both Sc–B bond lengths are 2.35 Å. Tl is bonded to twelve equivalent Sc atoms to form TlSc12 cuboctahedra that share corners with twelve equivalent TlSc12 cuboctahedra, faces with six equivalent TlSc12 cuboctahedra, and faces with eight equivalent BSc6 octahedra. B is bonded to six equivalent Sc atoms to form BSc6 octahedra that share corners with six equivalent BSc6 octahedra and faces with eight equivalent TlSc12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEB-Sc-Tlcrystal structureSc3TlB

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2020-07-16. Materials Data on Sc3TlB by Materials Project. https://doi.org/10.17188/1186672

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36 MATERIALS SCIENCE↗