Materials Data on Ca2WN2 by Materials Project

Abstract

Ca2WN2 crystallizes in the triclinic P-1 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 corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.47–2.79 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 2.43–2.71 Å. W2+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.84 Å) and one longer (1.89 Å) W–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one W2+ atom to form a mixture of corner and edge-sharing NCa5W octahedra. The corner-sharing octahedral tilt angles are 7°. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one W2+ atom.