Materials Data on Ba4LiW2N7 by Materials Project

Abstract

LiBa4W2N7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.98–2.71 Å. There are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–3.45 Å. In the second Ba2+ site, Ba2+ is bonded to seven N3- atoms to form distorted BaN7 hexagonal pyramids that share corners with two equivalent BaN7 hexagonal pyramids, a cornercorner with one WN4 tetrahedra, an edgeedge with one BaN7 hexagonal pyramid, and edges with four WN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.87–3.20 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.79–3.44 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.76–3.32 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.73 Å) and two longer (2.99 Å) Ba–N bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share a cornercorner with one BaN7 hexagonal pyramid, a cornercorner with one WN4 tetrahedra, and edges with two equivalent BaN7 hexagonal pyramids. There are a spread of W–N bond distances ranging from 1.86–1.96 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share a cornercorner with one WN4 tetrahedra and edges with two equivalent BaN7 hexagonal pyramids. There are a spread of W–N bond distances ranging from 1.87–1.95 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Li1+, two Ba2+, and one W6+ atom. In the second N3- site, N3- is bonded to five Ba2+ and one W6+ atom to form distorted NBa5W octahedra that share a cornercorner with one NBa5W octahedra, corners with two equivalent NBa3W2 trigonal bipyramids, and edges with three NBa5W octahedra. The corner-sharing octahedral tilt angles are 14°. In the third N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, three Ba2+, and one W6+ atom. In the fourth N3- site, N3- is bonded to four Ba2+ and two equivalent W6+ atoms to form distorted NBa4W2 octahedra that share corners with two equivalent NBa3W2 trigonal bipyramids and edges with four equivalent NBa5W octahedra. In the fifth N3- site, N3- is bonded to three Ba2+ and two equivalent W6+ atoms to form distorted corner-sharing NBa3W2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 28–61°. In the sixth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one W6+ atom. In the seventh N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the eighth N3- site, N3- is bonded in a 6-coordinate geometry to one Li1+, four Ba2+, and one W6+ atom.