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DOE OSTI2020

Materials Data on Ba3AsP by Materials Project

Ba3PAs is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one arsenic molecule and one Ba3P framework. In the Ba3P framework, Ba2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Ba–P bond lengths are 3.04 Å. P3- is bonded to six equivalent Ba2+ atoms to form corner-sharing PBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba3AsP by Materials Project

Ba3AsP is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one phosphine molecule and one Ba3As framework. In the Ba3As framework, Ba2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Ba–As bond lengths are 3.08 Å. As3- is bonded to six equivalent Ba2+ atoms to form corner-sharing AsBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗