Materials Data on Cs3Re2N5 by Materials Project

Abstract

Cs3Re2N5 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 6-coordinate geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 3.02–3.61 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 3.00–3.57 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten N3- atoms. There are a spread of Cs–N bond distances ranging from 3.56–3.71 Å. In the fourth Cs1+ site, Cs1+ is bonded to four N3- atoms to form distorted CsN4 tetrahedra that share corners with four ReN4 tetrahedra. There are two shorter (2.93 Å) and two longer (2.94 Å) Cs–N bond lengths. There are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one CsN4 tetrahedra and corners with three ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.77–1.94 Å. In the second Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one CsN4 tetrahedra and corners with three ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.77–1.94 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four Cs1+ and one Re6+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Cs1+ and one Re6+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Re6+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Re6+ atoms. In the fifth N3- site, N3- is bonded in a distorted linear geometry to three Cs1+ and two Re6+ atoms.