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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3AsN by Materials Project

AsNBa3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia 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 3.09 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↗
DOE OSTI2020

Materials Data on Ba3AsN by Materials Project

AsNBa3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a linear geometry to four equivalent As3- and two equivalent N3- atoms. All Ba–As bond lengths are 3.88 Å. Both Ba–N bond lengths are 2.74 Å. As3- is bonded to twelve equivalent Ba2+ atoms to form AsBa12 cuboctahedra that share corners with twelve equivalent AsBa12 cuboctahedra, faces with six equivalent AsBa12 cuboctahedra, and faces with eight equivalent NBa6 octahedra. N3- is bonded to six equivalent Ba2+ atoms to form NBa6 octahedra that share corners with six equivalent NBa6 octahedra and faces with eight equivalent AsBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗