Materials Data on CaW6NCl18 by Materials Project

Abstract

CaW6NCl18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent WNCl5 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ca–Cl bond lengths are 2.82 Å. W+3.17+ is bonded to one N3- and five Cl1- atoms to form WNCl5 octahedra that share a cornercorner with one CaCl6 octahedra, corners with two equivalent WNCl5 octahedra, edges with two equivalent WNCl5 octahedra, and a faceface with one WNCl5 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. The W–N bond length is 2.18 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.49 Å. N3- is bonded in a 6-coordinate geometry to six equivalent W+3.17+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent W+3.17+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one W+3.17+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent W+3.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.17+ atoms.