Materials Data on Ca3AsN by Materials Project

Abstract

Ca3AsN is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to four equivalent As3- and two equivalent N3- atoms. There are a spread of Ca–As bond distances ranging from 3.13–3.62 Å. Both Ca–N bond lengths are 2.41 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to three equivalent As3- and two equivalent N3- atoms. There are a spread of Ca–As bond distances ranging from 3.07–3.42 Å. Both Ca–N bond lengths are 2.41 Å. As3- is bonded in a 10-coordinate geometry to ten Ca2+ atoms. N3- is bonded to six Ca2+ atoms to form corner-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°.