Materials Data on Cs3W2N5 by Materials Project
Cs3W2N5 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Cs–N bond distances ranging from 3.07–3.74 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 2.97–3.57 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Cs–N bond distances ranging from 3.27–3.62 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.95 Å) and two longer (3.01 Å) Cs–N bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.78–1.94 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.78–1.93 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three Cs1+ and one W6+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Cs1+ and one W6+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent W6+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to four Cs1+ and two equivalent W6+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three Cs1+ and two W6+ atoms.