Materials Data on Rb3W2N5 by Materials Project

Abstract

Rb3W2N5 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Rb–N bond distances ranging from 2.88–3.55 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of Rb–N bond distances ranging from 2.83–3.52 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.10–3.45 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.83 Å) and two longer (2.90 Å) Rb–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 1.78–1.95 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 to three Rb1+ and one W6+ atom to form distorted corner-sharing NRb3W trigonal pyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Rb1+ and one W6+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent W6+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to four Rb1+ and two equivalent W6+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three Rb1+ and two W6+ atoms.