Materials Data on CsReN2 by Materials Project

Abstract

CsReN2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to two Cs1+ and twelve N3- atoms. There are one shorter (3.78 Å) and one longer (3.79 Å) Cs–Cs bond lengths. There are a spread of Cs–N bond distances ranging from 3.46–3.75 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to two Cs1+ and twelve N3- atoms. There are one shorter (3.77 Å) and one longer (3.79 Å) Cs–Cs bond lengths. There are a spread of Cs–N bond distances ranging from 3.45–3.74 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to one Cs1+ and twelve N3- atoms. The Cs–Cs bond length is 3.79 Å. There are a spread of Cs–N bond distances ranging from 3.46–3.73 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to one Cs1+ and twelve N3- atoms. The Cs–Cs bond length is 3.78 Å. There are a spread of Cs–N bond distances ranging from 3.47–3.72 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to four Cs1+ and twelve N3- atoms. There are one shorter (3.74 Å) and one longer (3.77 Å) Cs–Cs bond lengths. There are a spread of Cs–N bond distances ranging from 3.39–3.84 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to four Cs1+ and twelve N3- atoms. There are one shorter (3.73 Å) and one longer (3.76 Å) Cs–Cs bond lengths. There are a spread of Cs–N bond distances ranging from 3.38–3.84 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to four Cs1+ and twelve N3- atoms. There are a spread of Cs–N bond distances ranging from 3.37–3.87 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two equivalent Cs1+ and ten N3- atoms. There are a spread of Cs–N bond distances ranging from 3.37–3.71 Å. There are eight inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There is one shorter (1.88 Å) and three longer (1.89 Å) Re–N bond length. In the second Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There is one shorter (1.88 Å) and three longer (1.89 Å) Re–N bond length. In the third Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. All Re–N bond lengths are 1.88 Å. In the fourth Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There is one shorter (1.88 Å) and three longer (1.89 Å) Re–N bond length. In the fifth Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There is one shorter (1.88 Å) and three longer (1.89 Å) Re–N bond length. In the sixth Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. All Re–N bond lengths are 1.89 Å. In the seventh Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. All Re–N bond lengths are 1.88 Å. In the eighth Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There is three shorter (1.88 Å) and one longer (1.89 Å) Re–N bond length. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the second N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the third N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the fifth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the sixth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the seventh N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the eighth N3- site, N3- is bonded in a linear geometry to five Cs1+ and two Re5+ atoms. In the ninth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the tenth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the eleventh N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the twelfth N3- site, N3- is bonded in a linear geometry to five Cs1+ and two Re5+ atoms. In the thirteenth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the fourteenth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the fifteenth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the sixteenth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms.