Materials Data on Ca3VN3 by Materials Project

Abstract

Ca3VN3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.45–2.84 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.45–2.62 Å. V3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.82 Å) and one longer (1.83 Å) V–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one V3+ atom to form a mixture of distorted edge and corner-sharing NCa5V octahedra. The corner-sharing octahedra tilt angles range from 7–50°. In the second N3- site, N3- is bonded to five Ca2+ and one V3+ atom to form a mixture of edge and corner-sharing NCa5V octahedra. The corner-sharing octahedral tilt angles are 9°.