Ca3AsN is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to four equivalent As(1) and two equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a 2-coordinate geometry to three equivalent As(1) and two equivalent N(1) atoms. As(1) is bonded in a 10-coordinate geometry to four equivalent Ca(1) and six equivalent Ca(2) atoms. N(1) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form corner-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles range from 15-18°.
Ca3AsN is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to four equivalent As(1) and two equivalent N(1) atoms. There are a spread of Ca(1)-As(1) bond distances ranging from 3.08-3.64 Å. Both Ca(1)-N(1) bond lengths are 2.40 Å. In the second Ca site, Ca(2) is bonded in a 2-coordinate geometry to three equivalent As(1) and two equivalent N(1) atoms. There are a spread of Ca(2)-As(1) bond distances ranging from 3.04-3.37 Å. Both Ca(2)-N(1) bond lengths are 2.41 Å. As(1) is bonded in a 10-coordinate geometry to four equivalent Ca(1) and six equivalent Ca(2) atoms. N(1) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form corner-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles range from 15-18°.