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DOE OSTI · 1330024

Materials Data on Ca3BiAs by Materials Project

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Abstract

Ca3BiAs is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a linear geometry to four equivalent Bi and two equivalent As atoms. All Ca–Bi bond lengths are 3.91 Å. Both Ca–As bond lengths are 2.77 Å. Bi is bonded to twelve equivalent Ca atoms to form BiCa12 cuboctahedra that share corners with twelve equivalent BiCa12 cuboctahedra, faces with six equivalent BiCa12 cuboctahedra, and faces with eight equivalent AsCa6 octahedra. As is bonded to six equivalent Ca atoms to form AsCa6 octahedra that share corners with six equivalent AsCa6 octahedra and faces with eight equivalent BiCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEAs-Bi-CaCa3BiAscrystal structure

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2020-07-20. Materials Data on Ca3BiAs by Materials Project. https://doi.org/10.17188/1330024

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