Materials Data on Ba4W(N2Cl)2 by Materials Project

Abstract

Ba4W(N2Cl)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four N3- and two equivalent Cl1- atoms to form distorted BaN4Cl2 pentagonal pyramids that share corners with four equivalent BaN2Cl4 octahedra, corners with two equivalent BaN4Cl2 pentagonal pyramids, and corners with four equivalent WN4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–71°. There are a spread of Ba–N bond distances ranging from 2.71–2.79 Å. Both Ba–Cl bond lengths are 3.42 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six N3- and two Cl1- atoms. There are a spread of Ba–N bond distances ranging from 2.81–3.27 Å. There are one shorter (3.34 Å) and one longer (3.46 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six N3- and two Cl1- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.25 Å. There are one shorter (3.26 Å) and one longer (3.60 Å) Ba–Cl bond lengths. In the fourth Ba2+ site, Ba2+ is bonded to two N3- and four Cl1- atoms to form BaN2Cl4 octahedra that share corners with two equivalent BaN2Cl4 octahedra, corners with four equivalent BaN4Cl2 pentagonal pyramids, edges with two equivalent BaN2Cl4 octahedra, and an edgeedge with one WN4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (2.64 Å) and one longer (2.69 Å) Ba–N bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.13–3.33 Å. W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with four equivalent BaN4Cl2 pentagonal pyramids and an edgeedge with one BaN2Cl4 octahedra. There is one shorter (1.88 Å) and three longer (1.89 Å) W–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one W6+ atom. In the third N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted corner and edge-sharing ClBa5 square pyramids. In the second Cl1- site, Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted corner and edge-sharing ClBa5 square pyramids.