Materials Data on Cs2Al(NO3)5 by Materials Project

Abstract

Cs2Al(NO3)5 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to thirteen O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.71 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.37 Å. Al3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.33 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.33 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Al3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Al3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Cs1+, one Al3+, and one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom.