Materials Data on AlP3C3NO9 by Materials Project

Abstract

AlC3P3NO9 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two AlC3P3NO9 ribbons oriented in the (0, 1, 0) direction. Al3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. There are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.45 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.42 Å. In the third C1+ site, C1+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.27 Å. The C–O bond length is 1.39 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.52 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.50 Å) and two longer (1.52 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.71 Å. N3- is bonded in a 1-coordinate geometry to three C1+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one C1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.