Materials Data on Cs5Na(W2N5)2 by Materials Project

Abstract

Cs5Na(W2N5)2 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 3.23–3.69 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Cs–N bond distances ranging from 3.24–3.57 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to eight N3- atoms. There are a spread of Cs–N bond distances ranging from 3.48–3.74 Å. Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four WN4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 Å) Na–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 NaN4 tetrahedra and corners with three WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.93 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra and corners with three WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.92 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Na1+, and one W6+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one W6+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to three Cs1+ and two equivalent W6+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two Cs1+ and two equivalent W6+ atoms. In the fifth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two W6+ atoms.