Materials Data on Ca4VN4 by Materials Project

Abstract

Ca4VN4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share corners with four CaN5 square pyramids, corners with three equivalent VN4 tetrahedra, edges with three CaN5 square pyramids, an edgeedge with one VN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. There are a spread of Ca–N bond distances ranging from 2.39–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.40–2.55 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form CaN5 square pyramids that share corners with three equivalent CaN5 square pyramids, corners with three equivalent VN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with five CaN5 square pyramids, an edgeedge with one VN4 tetrahedra, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.43–2.67 Å. In the fourth Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 square pyramids that share corners with three equivalent CaN5 square pyramids, a cornercorner with one VN4 tetrahedra, corners with three equivalent CaN5 trigonal bipyramids, edges with five CaN5 square pyramids, edges with two equivalent VN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. There are a spread of Ca–N bond distances ranging from 2.42–2.67 Å. V4+ is bonded to four N3- atoms to form VN4 tetrahedra that share corners with four CaN5 square pyramids, corners with three equivalent CaN5 trigonal bipyramids, edges with three CaN5 square pyramids, and an edgeedge with one CaN5 trigonal bipyramid. There are a spread of V–N bond distances ranging from 1.83–1.89 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one V4+ atom to form a mixture of edge and corner-sharing NCa5V octahedra. The corner-sharing octahedra tilt angles range from 15–16°. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one V4+ atom. In the third N3- site, N3- is bonded to five Ca2+ and one V4+ atom to form a mixture of distorted edge and corner-sharing NCa5V octahedra. The corner-sharing octahedra tilt angles range from 15–16°. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one V4+ atom.