Materials Data on Al3P3C4NO13 by Materials Project

Abstract

C4NAl3P3O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two C4N ribbons oriented in the (1, 0, 1) direction and one Al3P3O13 framework. In each C4N ribbon, there are four inequivalent C+1.25+ sites. In the first C+1.25+ site, C+1.25+ is bonded in a linear geometry to two C+1.25+ atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–C bond length. In the second C+1.25+ site, C+1.25+ is bonded in a distorted bent 150 degrees geometry to one C+1.25+ and one N3- atom. The C–N bond length is 1.27 Å. In the third C+1.25+ site, C+1.25+ is bonded in a linear geometry to two C+1.25+ atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–C bond length. In the fourth C+1.25+ site, C+1.25+ is bonded in a distorted single-bond geometry to one C+1.25+ and one N3- atom. The C–N bond length is 1.22 Å. N3- is bonded in a bent 150 degrees geometry to two C+1.25+ atoms. In the Al3P3O13 framework, there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.81–1.88 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.77 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.81–1.88 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three AlO5 trigonal bipyramids. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three AlO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two AlO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted 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 bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees 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. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.