Materials Data on CsRuN2 by Materials Project

Abstract

CsRuN2 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 12-coordinate geometry to twelve N3- atoms. There are a spread of Cs–N bond distances ranging from 3.52–3.63 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Cs–N bond distances ranging from 3.52–3.62 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Cs–N bond distances ranging from 3.55–3.61 Å. There are three inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to four N3- atoms to form corner-sharing RuN4 tetrahedra. All Ru–N bond lengths are 1.87 Å. In the second Ru5+ site, Ru5+ is bonded to four N3- atoms to form corner-sharing RuN4 tetrahedra. All Ru–N bond lengths are 1.87 Å. In the third Ru5+ site, Ru5+ is bonded to four N3- atoms to form corner-sharing RuN4 tetrahedra. All Ru–N bond lengths are 1.87 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms. In the second N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms. In the third N3- site, N3- is bonded in a linear geometry to six Cs1+ and two equivalent Ru5+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two equivalent Ru5+ atoms. In the fifth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms.